CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191518_s0_p0_t1 (2533854)

Formula C₅₄H₅₈N₁₁O₆

MW 957.12

InChIKey OIYZQYSDHRCIRT-AMIMVKRONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 129

Number_Heavy_Atoms 71

Number_Rings 10

Number_Bonds 138

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 17

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 17

Lipinski_Violations 2

XLogP3 0

XLogP 4.84

logP 5.6543

PSA 202.42

MR 286.657

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 154.559

PM7_Total_Energy_ev -11226.15682

PM7_Electronic_Energy_ev -158040.35585

PM7_Dipole_Debye 26.94195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.708

PM7_LUMO_Energy_ev -3.573

PM7_COSMO_Area_square_ang 793.28

PM7_COSMO_Volue_cubic_ang 1175.89

PM7_Electron_Affinity_ev 3.573

PM7_Ionization_Energy_ev 10.708

PM7_Energy_Gap_ev 7.135

PM7_Global_Hardness_ev 3.5675

PM7_Global_Softness_ev 0.2803083391730904

PM7_Chemical_Potential_ev -7.1405

PM7_Electronigativity_ev 7.1405

PM7_Back_Donation_Energy_ev -0.891875

PM7_Electrophilicity_ev 7.14600423966363

OPENEYE_Name 4-[(3~{R})-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-~{N}-[4-[4-[3-[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1-oxo-isoindolin-5-yl]prop-2-ynyl]piperazin-1-ium-1-yl]but-2-ynyl]cyclohexanecarboxamide

SMILES C(#CCN1CC[NH+](CC1)CC#CCNC(=O)C2CCC(CC2)C(=O)N3CCCC(C3)n4c5c(c(n4)c6ccc(cc6)Oc7ccccc7)c(ncn5)N)c8ccc9c(c8)CN(C9=O)C1C(=O)NC(=O)CC1

Canonical_SMILES O=C1CC[C@@H](C(=O)N1)N1Cc2c(C1=O)ccc(c2)C#CCN1CC[N@H+](CC1)CC#CCNC(=O)[C@@H]1CC[C@H](CC1)C(=O)N1CCC[C@H](C1)n1nc(c2c1ncnc2N)c1ccc(cc1)Oc1ccccc1

InChI 1/C54H57N11O6/c55-49-47-48(37-17-19-43(20-18-37)71-42-10-2-1-3-11-42)60-65(50(47)58-35-57-49)41-9-7-27-63(34-41)53(69)39-15-13-38(14-16-39)51(67)56-24-4-5-25-61-28-30-62(31-29-61)26-6-8-36-12-21-44-40(32-36)33-64(54(44)70)45-22-23-46(66)59-52(45)68/h1-3,10-12,17-21,32,35,38-39,41,45H,7,9,13-16,22-31,33-34H2,(H,56,67)(H2,55,57,58)(H,59,66,68)/p+1/fC54H58N11O6/h56,59,61H,55H2/q+1

InChI_3D 1S/C54H57N11O6/c55-49-47-48(37-17-19-43(20-18-37)71-42-10-2-1-3-11-42)60-65(50(47)58-35-57-49)41-9-7-27-63(34-41)53(69)39-15-13-38(14-16-39)51(67)56-24-4-5-25-61-28-30-62(31-29-61)26-6-8-36-12-21-44-40(32-36)33-64(54(44)70)45-22-23-46(66)59-52(45)68/h1-3,10-12,17-21,32,35,38-39,41,45H,7,9,13-16,22-31,33-34H2,(H,56,67)(H2,55,57,58)(H,59,66,68)/p+1/t38-,39-,41-,45+/m1/s1

AuxInfo 1/1/N:5,6,7,3,4,2,36,1,41,12,13,8,39,40,37,38,9,10,14,15,11,35,34,53,54,52,42,46,47,43,44,16,33,45,17,18,20,50,49,22,51,23,24,21,48,29,19,25,27,26,32,30,31,28,63,64,56,55,59,57,65,62,61,60,58,67,70,68,69,66,71/E:(2,3)(10,11)(13,14)(15,16)(17,18)(19,20)(28,29)(30,31)/F:m/E:m/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;t3;;d5;s5;;;;d8;s6;d7;d9;s10;;;s1s8d16;;s9d10;s11;s16d21;d12s13;s14d15;s19s20;d19;s19;s21;;;;;s22;s29;s34;;;;s37;s38;s36;s36;;;;s43;s44;s30s35;s31s37s38;s32s39s40;s41s45;s2;s3;s4;d17s26;s17d27;d25;s26s51s57;s29s30;s28s33s48;s31s42s45;s43s44s52;s27;s32s53;s46s47s54;d28;d29;d30;d31;d32;s23s24;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s49;s50;s51;s52;s52;s53;s53;s54;s54;s59;s63;s63;s64;s65;/rC:-.8675,1.5033,0;-1.735,2.0008,0;-8.9035,3.3267,0;-7.9196,3.5051,0;-26.2885,-5.3974,0;-25.2945,-5.2871,0;-26.8856,-4.5953,0;;-22.3904,-.8025,0;-22.194,-2.5264,0;.868,-.4979,0;-24.8937,-4.3653,0;-26.4848,-3.6735,0;-23.3892,-.9163,0;-23.1928,-2.6402,0;.868,1.5137,0;-18.2317,.9671,0;0,1.0058,0;-19.5635,-.5335,0;-21.7979,-1.6081,0;1.736,-.0013,0;1.736,1.0058,0;-25.4868,-3.5538,0;-23.7954,-1.8357,0;-20.0592,-1.41,0;-18.5766,-.7343,0;-19.8881,.4184,0;2.6938,-.3126,0;6.5714,-.7871,0;5.981,.8443,0;-15.9336,-.1498,0;-11.2089,2.0285,0;2.6938,1.3168,0;5.6261,-1.1292,0;4.8632,-.4827,0;-15.9572,-2.8081,0;-13.2271,-.0023,0;-14.5637,1.1039,0;-12.5862,.7721,0;-13.9229,1.8783,0;-16.9412,-2.9865,0;-15.6208,-1.8609,0;-4.3331,2.4908,0;-3.4701,3.9957,0;-17.2557,-1.2801,0;-5.205,2.9908,0;-4.342,4.4957,0;5.0358,.5023,0;-14.2126,.1675,0;-12.9309,1.7163,0;-17.5922,-2.2274,0;-2.6024,2.4982,0;-9.8875,3.1483,0;-6.9356,3.6835,0;-17.9169,.0172,0;-19.2173,1.1676,0;-19.379,-2.1526,0;-18.4625,-1.7349,0;6.7536,.2013,0;3.2858,.5022,0;-16.2683,-1.0921,0;-3.4699,2.9957,0;-20.868,.6178,0;-10.8715,2.9699,0;-5.2137,3.9957,0;3.0028,-1.2637,0;7.3343,-1.4336,0;6.1536,1.8293,0;-16.5823,.6113,0;-10.5624,1.2656,0;-24.789,-1.9489,0;-26.4878,-5.856,0;-24.9977,-5.6895,0;-27.3823,-4.6526,0;-.4327,-.2506,0;-22.1904,-.3443,0;-21.896,-2.9279,0;.8677,-.9979,0;-24.3968,-4.3102,0;-26.7834,-3.2724,0;-23.6854,-.5135,0;-23.3908,-3.0993,0;.868,2.0137,0;-17.8998,1.3411,0;2.4905,1.7736,0;3.1268,1.5668,0;5.2419,-1.4491,0;5.8749,-1.5629,0;4.3935,-.3113,0;4.6119,-.915,0;-15.9543,-3.3081,0;-15.4642,-2.8915,0;-13.3958,-.473,0;-12.7926,-.2498,0;-14.8881,1.4844,0;-14.9946,.8501,0;-12.263,.3906,0;-12.1539,1.0234,0;-13.7569,2.3499,0;-14.3581,2.1245,0;-17.372,-3.2403,0;-16.767,-3.4552,0;-15.1863,-2.1083,0;-15.3009,-1.4766,0;-4.0099,2.1093,0;-4.653,2.1066,0;-3.3,4.4659,0;-2.9776,3.9094,0;-17.2616,-.7802,0;-17.7489,-1.1981,0;-5.3737,2.5201,0;-5.698,3.0743,0;-4.663,4.879,0;-4.0209,4.8791,0;4.9494,.9948,0;-14.2097,-.3325,0;-12.9352,2.2163,0;-17.9098,-2.6135,0;-2.8512,2.0645,0;-2.3537,2.932,0;-9.7983,2.6563,0;-9.9767,3.6403,0;-7.0248,4.1755,0;-6.8464,3.1915,0;7.2238,.3715,0;-21.0266,1.0919,0;-21.1993,.2433,0;-11.1947,3.3513,0;-5.3852,4.4654,0;

Duplicates CHEMBL5191518_s0_p0_t1;CHEMBL5191518_s0_p7_t0;CHEMBL5191518_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191518_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191518_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191518_s0_p0_t1.sdf

Formula	C₅₄H₅₈N₁₁O₆
MW	957.12
InChIKey	OIYZQYSDHRCIRT-AMIMVKRONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	129
Number_Heavy_Atoms	71
Number_Rings	10
Number_Bonds	138
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	17
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	17
Lipinski_Violations	2
XLogP3	0
XLogP	4.84
logP	5.6543
PSA	202.42
MR	286.657
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	154.559
PM7_Total_Energy_ev	-11226.15682
PM7_Electronic_Energy_ev	-158040.35585
PM7_Dipole_Debye	26.94195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.708
PM7_LUMO_Energy_ev	-3.573
PM7_COSMO_Area_square_ang	793.28
PM7_COSMO_Volue_cubic_ang	1175.89
PM7_Electron_Affinity_ev	3.573
PM7_Ionization_Energy_ev	10.708
PM7_Energy_Gap_ev	7.135
PM7_Global_Hardness_ev	3.5675
PM7_Global_Softness_ev	0.2803083391730904
PM7_Chemical_Potential_ev	-7.1405
PM7_Electronigativity_ev	7.1405
PM7_Back_Donation_Energy_ev	-0.891875
PM7_Electrophilicity_ev	7.14600423966363
OPENEYE_Name	4-[(3~{R})-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-~{N}-[4-[4-[3-[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1-oxo-isoindolin-5-yl]prop-2-ynyl]piperazin-1-ium-1-yl]but-2-ynyl]cyclohexanecarboxamide
SMILES	C(#CCN1CC[NH+](CC1)CC#CCNC(=O)C2CCC(CC2)C(=O)N3CCCC(C3)n4c5c(c(n4)c6ccc(cc6)Oc7ccccc7)c(ncn5)N)c8ccc9c(c8)CN(C9=O)C1C(=O)NC(=O)CC1
Canonical_SMILES	O=C1CC[C@@H](C(=O)N1)N1Cc2c(C1=O)ccc(c2)C#CCN1CC[N@H+](CC1)CC#CCNC(=O)[C@@H]1CC[C@H](CC1)C(=O)N1CCC[C@H](C1)n1nc(c2c1ncnc2N)c1ccc(cc1)Oc1ccccc1
InChI	1/C54H57N11O6/c55-49-47-48(37-17-19-43(20-18-37)71-42-10-2-1-3-11-42)60-65(50(47)58-35-57-49)41-9-7-27-63(34-41)53(69)39-15-13-38(14-16-39)51(67)56-24-4-5-25-61-28-30-62(31-29-61)26-6-8-36-12-21-44-40(32-36)33-64(54(44)70)45-22-23-46(66)59-52(45)68/h1-3,10-12,17-21,32,35,38-39,41,45H,7,9,13-16,22-31,33-34H2,(H,56,67)(H2,55,57,58)(H,59,66,68)/p+1/fC54H58N11O6/h56,59,61H,55H2/q+1
InChI_3D	1S/C54H57N11O6/c55-49-47-48(37-17-19-43(20-18-37)71-42-10-2-1-3-11-42)60-65(50(47)58-35-57-49)41-9-7-27-63(34-41)53(69)39-15-13-38(14-16-39)51(67)56-24-4-5-25-61-28-30-62(31-29-61)26-6-8-36-12-21-44-40(32-36)33-64(54(44)70)45-22-23-46(66)59-52(45)68/h1-3,10-12,17-21,32,35,38-39,41,45H,7,9,13-16,22-31,33-34H2,(H,56,67)(H2,55,57,58)(H,59,66,68)/p+1/t38-,39-,41-,45+/m1/s1
AuxInfo	1/1/N:5,6,7,3,4,2,36,1,41,12,13,8,39,40,37,38,9,10,14,15,11,35,34,53,54,52,42,46,47,43,44,16,33,45,17,18,20,50,49,22,51,23,24,21,48,29,19,25,27,26,32,30,31,28,63,64,56,55,59,57,65,62,61,60,58,67,70,68,69,66,71/E:(2,3)(10,11)(13,14)(15,16)(17,18)(19,20)(28,29)(30,31)/F:m/E:m/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;t3;;d5;s5;;;;d8;s6;d7;d9;s10;;;s1s8d16;;s9d10;s11;s16d21;d12s13;s14d15;s19s20;d19;s19;s21;;;;;s22;s29;s34;;;;s37;s38;s36;s36;;;;s43;s44;s30s35;s31s37s38;s32s39s40;s41s45;s2;s3;s4;d17s26;s17d27;d25;s26s51s57;s29s30;s28s33s48;s31s42s45;s43s44s52;s27;s32s53;s46s47s54;d28;d29;d30;d31;d32;s23s24;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s49;s50;s51;s52;s52;s53;s53;s54;s54;s59;s63;s63;s64;s65;/rC:-.8675,1.5033,0;-1.735,2.0008,0;-8.9035,3.3267,0;-7.9196,3.5051,0;-26.2885,-5.3974,0;-25.2945,-5.2871,0;-26.8856,-4.5953,0;;-22.3904,-.8025,0;-22.194,-2.5264,0;.868,-.4979,0;-24.8937,-4.3653,0;-26.4848,-3.6735,0;-23.3892,-.9163,0;-23.1928,-2.6402,0;.868,1.5137,0;-18.2317,.9671,0;0,1.0058,0;-19.5635,-.5335,0;-21.7979,-1.6081,0;1.736,-.0013,0;1.736,1.0058,0;-25.4868,-3.5538,0;-23.7954,-1.8357,0;-20.0592,-1.41,0;-18.5766,-.7343,0;-19.8881,.4184,0;2.6938,-.3126,0;6.5714,-.7871,0;5.981,.8443,0;-15.9336,-.1498,0;-11.2089,2.0285,0;2.6938,1.3168,0;5.6261,-1.1292,0;4.8632,-.4827,0;-15.9572,-2.8081,0;-13.2271,-.0023,0;-14.5637,1.1039,0;-12.5862,.7721,0;-13.9229,1.8783,0;-16.9412,-2.9865,0;-15.6208,-1.8609,0;-4.3331,2.4908,0;-3.4701,3.9957,0;-17.2557,-1.2801,0;-5.205,2.9908,0;-4.342,4.4957,0;5.0358,.5023,0;-14.2126,.1675,0;-12.9309,1.7163,0;-17.5922,-2.2274,0;-2.6024,2.4982,0;-9.8875,3.1483,0;-6.9356,3.6835,0;-17.9169,.0172,0;-19.2173,1.1676,0;-19.379,-2.1526,0;-18.4625,-1.7349,0;6.7536,.2013,0;3.2858,.5022,0;-16.2683,-1.0921,0;-3.4699,2.9957,0;-20.868,.6178,0;-10.8715,2.9699,0;-5.2137,3.9957,0;3.0028,-1.2637,0;7.3343,-1.4336,0;6.1536,1.8293,0;-16.5823,.6113,0;-10.5624,1.2656,0;-24.789,-1.9489,0;-26.4878,-5.856,0;-24.9977,-5.6895,0;-27.3823,-4.6526,0;-.4327,-.2506,0;-22.1904,-.3443,0;-21.896,-2.9279,0;.8677,-.9979,0;-24.3968,-4.3102,0;-26.7834,-3.2724,0;-23.6854,-.5135,0;-23.3908,-3.0993,0;.868,2.0137,0;-17.8998,1.3411,0;2.4905,1.7736,0;3.1268,1.5668,0;5.2419,-1.4491,0;5.8749,-1.5629,0;4.3935,-.3113,0;4.6119,-.915,0;-15.9543,-3.3081,0;-15.4642,-2.8915,0;-13.3958,-.473,0;-12.7926,-.2498,0;-14.8881,1.4844,0;-14.9946,.8501,0;-12.263,.3906,0;-12.1539,1.0234,0;-13.7569,2.3499,0;-14.3581,2.1245,0;-17.372,-3.2403,0;-16.767,-3.4552,0;-15.1863,-2.1083,0;-15.3009,-1.4766,0;-4.0099,2.1093,0;-4.653,2.1066,0;-3.3,4.4659,0;-2.9776,3.9094,0;-17.2616,-.7802,0;-17.7489,-1.1981,0;-5.3737,2.5201,0;-5.698,3.0743,0;-4.663,4.879,0;-4.0209,4.8791,0;4.9494,.9948,0;-14.2097,-.3325,0;-12.9352,2.2163,0;-17.9098,-2.6135,0;-2.8512,2.0645,0;-2.3537,2.932,0;-9.7983,2.6563,0;-9.9767,3.6403,0;-7.0248,4.1755,0;-6.8464,3.1915,0;7.2238,.3715,0;-21.0266,1.0919,0;-21.1993,.2433,0;-11.1947,3.3513,0;-5.3852,4.4654,0;
Duplicates	CHEMBL5191518_s0_p0_t1;CHEMBL5191518_s0_p7_t0;CHEMBL5191518_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191518_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191518_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191518_s0_p0_t1.sdf