CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191840_s0_p0_t0 (2534179)

Formula C₅₄H₅₇N₁₁O₆

MW 956.11

InChIKey OBNTYMXLWIFLNK-DITFGTSBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 129

Number_Heavy_Atoms 71

Number_Rings 10

Number_Bonds 138

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 17

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 17

Lipinski_Violations 2

XLogP3 0

XLogP 4.84

logP 5.6543

PSA 204.12

MR 286.657

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.45389

PM7_Total_Energy_ev -11217.93154

PM7_Electronic_Energy_ev -159938.26658

PM7_Dipole_Debye 9.58363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.662

PM7_LUMO_Energy_ev -0.858

PM7_COSMO_Area_square_ang 766.33

PM7_COSMO_Volue_cubic_ang 1171.21

PM7_Electron_Affinity_ev 0.858

PM7_Ionization_Energy_ev 8.662

PM7_Energy_Gap_ev 7.804

PM7_Global_Hardness_ev 3.902

PM7_Global_Softness_ev 0.25627883136852897

PM7_Chemical_Potential_ev -4.76

PM7_Electronigativity_ev 4.76

PM7_Back_Donation_Energy_ev -0.9755

PM7_Electrophilicity_ev 2.903331624807791

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

SMILES C(#CCN1CCN(CC1)CC#CCNC(=O)C2CCCCC2C(=O)N3CCCC(C3)[n+]4c5c(c([n-]4)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#CCN1CCN(CC1)CC#CCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCC[C@H](C1)n1[nH]c(c2c1ncnc2N)c1ccc(cc1)Oc1ccccc1

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

InChI_3D 1S/C54H58N11O6/c55-49-47-48(37-17-19-41(20-18-37)71-40-12-2-1-3-13-40)60-65(50(47)58-35-57-49)39-11-9-27-63(34-39)53(69)44-15-5-4-14-43(44)51(67)56-24-6-7-25-61-28-30-62(31-29-61)26-8-10-36-16-21-42-38(32-36)33-64(54(42)70)45-22-23-46(66)59-52(45)68/h1-3,12-13,16-21,32,35,39,43-45,60H,4-5,9,11,14-15,22-31,33-34H2,(H,56,67)(H2,55,57,58)(H,59,66,68)/t39-,43-,44+,45-/m1/s1

AuxInfo 1/1/N:5,6,7,37,36,4,3,2,38,1,41,12,13,40,39,8,9,10,14,15,11,35,34,54,53,52,42,45,46,43,44,16,33,47,17,18,20,22,51,23,24,21,50,49,48,29,19,25,27,26,32,30,31,28,64,65,57,56,59,55,63,62,61,60,58,67,70,68,69,66,71/E:(2,3)(12,13)(17,18)(19,20)(28,29)(30,31)/F:m/E:m/CRV:65.5/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NNN+NNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;t3;;d5;s5;;;;d8;s6;d7;d9;s10;;;s1s8d16;;s9d10;s11;s16d21;d12s13;s14d15;d19s20;s19;s19;s21;;;;;s22;s29;s34;;s36;;s36;s37;s38;s38;;;s43;s44;;s30s35;s31s39;s32s40s49;s41s47;s2;s3;s4;s25;d17s26;s17d27;d26s51s55;s29s30;s28s33s48;s31s42s47;s43s44s52;s45s46s53;s27;s32s54;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;s64;s64;s65;/rC:-.8675,1.5033,0;-1.735,2.0008,0;-6.9487,4.9907,0;-7.8161,5.4882,0;-1.5521,18.363,0;-2.4479,17.9185,0;-.716,17.8144,0;;-3.6376,12.7099,0;-4.4134,14.2618,0;.868,-.4979,0;-2.5082,16.9151,0;-.7763,16.811,0;-2.7385,13.1593,0;-3.5142,14.7112,0;.868,1.5137,0;-6.9371,9.6211,0;0,1.0058,0;-6.2008,11.4875,0;-4.4705,13.2634,0;1.736,-.0013,0;1.736,1.0058,0;-1.6727,16.3562,0;-2.6722,14.1623,0;-6.0358,12.4809,0;-7.1967,11.3376,0;-5.5694,10.7047,0;2.6938,-.3126,0;6.5714,-.7871,0;5.981,.8443,0;-10.2187,10.005,0;-9.554,7.4831,0;2.6938,1.3168,0;5.6261,-1.1292,0;4.8632,-.4827,0;-13.0502,7.9949,0;-12.4059,7.2301,0;-11.1083,12.5102,0;-12.7155,8.9373,0;-11.4168,7.4095,0;-10.2452,13.0153,0;-11.0994,11.505,0;-3.4701,3.9957,0;-4.3331,2.4908,0;-4.342,4.4957,0;-5.205,2.9908,0;-9.3645,11.5203,0;5.0358,.5023,0;-11.7265,9.1167,0;-11.0721,8.3537,0;-9.3734,12.5254,0;-2.6024,2.4982,0;-6.0812,4.4932,0;-8.6836,5.9856,0;-6.9294,12.9451,0;-7.5586,10.4054,0;-5.9425,9.7708,0;-7.6471,12.2384,0;6.7536,.2013,0;3.2858,.5022,0;-10.2275,11.005,0;-3.4699,2.9957,0;-5.2137,3.9957,0;-4.5805,10.8535,0;-9.5511,6.4831,0;3.0028,-1.2637,0;7.3343,-1.4336,0;6.1536,1.8293,0;-9.3483,9.5126,0;-8.6894,7.9856,0;-1.7778,14.6094,0;-1.5221,18.8621,0;-2.8647,18.1946,0;-.2691,18.0386,0;-.4327,-.2506,0;-3.6683,12.2108,0;-4.831,14.5367,0;.8677,-.9979,0;-2.9561,16.6928,0;-.3583,16.5367,0;-2.3221,12.8825,0;-3.4857,15.2104,0;.868,2.0137,0;-7.1205,9.156,0;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;-13.4847,8.2424,0;-13.3701,7.6107,0;-12.8382,6.9789,0;-12.2331,6.761,0;-11.2825,12.9788,0;-11.6,12.4195,0;-12.7184,9.4373,0;-13.2085,9.0208,0;-11.4154,6.9095,0;-10.9244,7.3232,0;-9.9276,13.4014,0;-10.5696,13.3958,0;-11.5924,11.5884,0;-11.2681,11.0343,0;-2.9776,3.9094,0;-3.3,4.4659,0;-4.653,2.1066,0;-4.0099,2.1093,0;-4.0209,4.8791,0;-4.663,4.879,0;-5.698,3.0743,0;-5.3737,2.5201,0;-9.1875,11.0527,0;-8.8731,11.6124,0;4.9494,.9948,0;-11.9007,9.5853,0;-10.7533,8.7389,0;-9.2074,12.9971,0;-2.3537,2.932,0;-2.8512,2.0645,0;-6.3299,4.0595,0;-5.8325,4.9269,0;-8.4349,6.4194,0;-8.9324,5.5519,0;7.2238,.3715,0;-4.2689,10.4625,0;-4.3978,11.3189,0;-9.9834,6.2319,0;

Duplicates CHEMBL5191840_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191840_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191840_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191840_s0_p0_t0.sdf

Formula	C₅₄H₅₇N₁₁O₆
MW	956.11
InChIKey	OBNTYMXLWIFLNK-DITFGTSBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	129
Number_Heavy_Atoms	71
Number_Rings	10
Number_Bonds	138
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	17
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	17
Lipinski_Violations	2
XLogP3	0
XLogP	4.84
logP	5.6543
PSA	204.12
MR	286.657
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.45389
PM7_Total_Energy_ev	-11217.93154
PM7_Electronic_Energy_ev	-159938.26658
PM7_Dipole_Debye	9.58363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.662
PM7_LUMO_Energy_ev	-0.858
PM7_COSMO_Area_square_ang	766.33
PM7_COSMO_Volue_cubic_ang	1171.21
PM7_Electron_Affinity_ev	0.858
PM7_Ionization_Energy_ev	8.662
PM7_Energy_Gap_ev	7.804
PM7_Global_Hardness_ev	3.902
PM7_Global_Softness_ev	0.25627883136852897
PM7_Chemical_Potential_ev	-4.76
PM7_Electronigativity_ev	4.76
PM7_Back_Donation_Energy_ev	-0.9755
PM7_Electrophilicity_ev	2.903331624807791
OPENEYE_Name	(1~{R},2~{S})-2-[(3~{R})-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-ium-2-id-1-yl]piperidine-1-carbonyl]-~{N}-[4-[4-[3-[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1-oxo-isoindolin-5-yl]prop-2-ynyl]piperazin-1-yl]but-2-ynyl]cyclohexanecarboxamide
SMILES	C(#CCN1CCN(CC1)CC#CCNC(=O)C2CCCCC2C(=O)N3CCCC(C3)[n+]4c5c(c([n-]4)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#CCN1CCN(CC1)CC#CCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCC[C@H](C1)n1[nH]c(c2c1ncnc2N)c1ccc(cc1)Oc1ccccc1
InChI	1/C54H57N11O6/c55-49-47-48(37-17-19-41(20-18-37)71-40-12-2-1-3-13-40)60-65(50(47)58-35-57-49)39-11-9-27-63(34-39)53(69)44-15-5-4-14-43(44)51(67)56-24-6-7-25-61-28-30-62(31-29-61)26-8-10-36-16-21-42-38(32-36)33-64(54(42)70)45-22-23-46(66)59-52(45)68/h1-3,12-13,16-21,32,35,39,43-45H,4-5,9,11,14-15,22-31,33-34H2,(H,56,67)(H2,55,57,58)(H,59,66,68)/f/h56,59H,55H2
InChI_3D	1S/C54H58N11O6/c55-49-47-48(37-17-19-41(20-18-37)71-40-12-2-1-3-13-40)60-65(50(47)58-35-57-49)39-11-9-27-63(34-39)53(69)44-15-5-4-14-43(44)51(67)56-24-6-7-25-61-28-30-62(31-29-61)26-8-10-36-16-21-42-38(32-36)33-64(54(42)70)45-22-23-46(66)59-52(45)68/h1-3,12-13,16-21,32,35,39,43-45,60H,4-5,9,11,14-15,22-31,33-34H2,(H,56,67)(H2,55,57,58)(H,59,66,68)/t39-,43-,44+,45-/m1/s1
AuxInfo	1/1/N:5,6,7,37,36,4,3,2,38,1,41,12,13,40,39,8,9,10,14,15,11,35,34,54,53,52,42,45,46,43,44,16,33,47,17,18,20,22,51,23,24,21,50,49,48,29,19,25,27,26,32,30,31,28,64,65,57,56,59,55,63,62,61,60,58,67,70,68,69,66,71/E:(2,3)(12,13)(17,18)(19,20)(28,29)(30,31)/F:m/E:m/CRV:65.5/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NNN+NNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;t3;;d5;s5;;;;d8;s6;d7;d9;s10;;;s1s8d16;;s9d10;s11;s16d21;d12s13;s14d15;d19s20;s19;s19;s21;;;;;s22;s29;s34;;s36;;s36;s37;s38;s38;;;s43;s44;;s30s35;s31s39;s32s40s49;s41s47;s2;s3;s4;s25;d17s26;s17d27;d26s51s55;s29s30;s28s33s48;s31s42s47;s43s44s52;s45s46s53;s27;s32s54;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;s64;s64;s65;/rC:-.8675,1.5033,0;-1.735,2.0008,0;-6.9487,4.9907,0;-7.8161,5.4882,0;-1.5521,18.363,0;-2.4479,17.9185,0;-.716,17.8144,0;;-3.6376,12.7099,0;-4.4134,14.2618,0;.868,-.4979,0;-2.5082,16.9151,0;-.7763,16.811,0;-2.7385,13.1593,0;-3.5142,14.7112,0;.868,1.5137,0;-6.9371,9.6211,0;0,1.0058,0;-6.2008,11.4875,0;-4.4705,13.2634,0;1.736,-.0013,0;1.736,1.0058,0;-1.6727,16.3562,0;-2.6722,14.1623,0;-6.0358,12.4809,0;-7.1967,11.3376,0;-5.5694,10.7047,0;2.6938,-.3126,0;6.5714,-.7871,0;5.981,.8443,0;-10.2187,10.005,0;-9.554,7.4831,0;2.6938,1.3168,0;5.6261,-1.1292,0;4.8632,-.4827,0;-13.0502,7.9949,0;-12.4059,7.2301,0;-11.1083,12.5102,0;-12.7155,8.9373,0;-11.4168,7.4095,0;-10.2452,13.0153,0;-11.0994,11.505,0;-3.4701,3.9957,0;-4.3331,2.4908,0;-4.342,4.4957,0;-5.205,2.9908,0;-9.3645,11.5203,0;5.0358,.5023,0;-11.7265,9.1167,0;-11.0721,8.3537,0;-9.3734,12.5254,0;-2.6024,2.4982,0;-6.0812,4.4932,0;-8.6836,5.9856,0;-6.9294,12.9451,0;-7.5586,10.4054,0;-5.9425,9.7708,0;-7.6471,12.2384,0;6.7536,.2013,0;3.2858,.5022,0;-10.2275,11.005,0;-3.4699,2.9957,0;-5.2137,3.9957,0;-4.5805,10.8535,0;-9.5511,6.4831,0;3.0028,-1.2637,0;7.3343,-1.4336,0;6.1536,1.8293,0;-9.3483,9.5126,0;-8.6894,7.9856,0;-1.7778,14.6094,0;-1.5221,18.8621,0;-2.8647,18.1946,0;-.2691,18.0386,0;-.4327,-.2506,0;-3.6683,12.2108,0;-4.831,14.5367,0;.8677,-.9979,0;-2.9561,16.6928,0;-.3583,16.5367,0;-2.3221,12.8825,0;-3.4857,15.2104,0;.868,2.0137,0;-7.1205,9.156,0;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;-13.4847,8.2424,0;-13.3701,7.6107,0;-12.8382,6.9789,0;-12.2331,6.761,0;-11.2825,12.9788,0;-11.6,12.4195,0;-12.7184,9.4373,0;-13.2085,9.0208,0;-11.4154,6.9095,0;-10.9244,7.3232,0;-9.9276,13.4014,0;-10.5696,13.3958,0;-11.5924,11.5884,0;-11.2681,11.0343,0;-2.9776,3.9094,0;-3.3,4.4659,0;-4.653,2.1066,0;-4.0099,2.1093,0;-4.0209,4.8791,0;-4.663,4.879,0;-5.698,3.0743,0;-5.3737,2.5201,0;-9.1875,11.0527,0;-8.8731,11.6124,0;4.9494,.9948,0;-11.9007,9.5853,0;-10.7533,8.7389,0;-9.2074,12.9971,0;-2.3537,2.932,0;-2.8512,2.0645,0;-6.3299,4.0595,0;-5.8325,4.9269,0;-8.4349,6.4194,0;-8.9324,5.5519,0;7.2238,.3715,0;-4.2689,10.4625,0;-4.3978,11.3189,0;-9.9834,6.2319,0;
Duplicates	CHEMBL5191840_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191840_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191840_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191840_s0_p0_t0.sdf