CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199233_s0_p0_t0 (2542187)

Formula C₅₂H₅₅N₁₁O₆

MW 930.08

InChIKey NFXQTTVWGUVASK-JJDQSKGUNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 125

Number_Heavy_Atoms 69

Number_Rings 9

Number_Bonds 133

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 2

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 4.37

logP 5.4083

PSA 204.12

MR 279.157

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.69093

PM7_Total_Energy_ev -10945.51111

PM7_Electronic_Energy_ev -144384.58056

PM7_Dipole_Debye 13.27911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.029

PM7_LUMO_Energy_ev -1.111

PM7_COSMO_Area_square_ang 849.32

PM7_COSMO_Volue_cubic_ang 1128.23

PM7_Electron_Affinity_ev 1.111

PM7_Ionization_Energy_ev 9.029

PM7_Energy_Gap_ev 7.918

PM7_Global_Hardness_ev 3.959

PM7_Global_Softness_ev 0.2525890376357666

PM7_Chemical_Potential_ev -5.07

PM7_Electronigativity_ev 5.07

PM7_Back_Donation_Energy_ev -0.98975

PM7_Electrophilicity_ev 3.2463879767618087

OPENEYE_Name 6-[(3~{R})-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-ium-2-id-1-yl]-1-piperidyl]-~{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]-6-oxo-hexanamide

SMILES C(#CCN1CCN(CC1)CC#CCNC(=O)CCCCC(=O)N2CCCC(C2)[n+]3c4c(c([n-]3)c5ccc(cc5)Oc6ccccc6)c(ncn4)N)c7ccc8c(c7)CN(C8=O)C9C(=O)NC(=O)CC9

Canonical_SMILES O=C(NCC#CCN1CCN(CC1)CC#Cc1ccc2c(c1)CN(C2=O)[C@@H]1CCC(=O)NC1=O)CCCCC(=O)N1CCC[C@H](C1)n1[nH]c(c2c1ncnc2N)c1ccc(cc1)Oc1ccccc1

InChI 1/C52H55N11O6/c53-49-47-48(37-17-19-41(20-18-37)69-40-12-2-1-3-13-40)58-63(50(47)56-35-55-49)39-11-9-27-61(34-39)46(66)15-5-4-14-44(64)54-24-6-7-25-59-28-30-60(31-29-59)26-8-10-36-16-21-42-38(32-36)33-62(52(42)68)43-22-23-45(65)57-51(43)67/h1-3,12-13,16-21,32,35,39,43H,4-5,9,11,14-15,22-31,33-34H2,(H,54,64)(H2,53,55,56)(H,57,65,67)/f/h54,57H,53H2

InChI_3D 1S/C52H56N11O6/c53-49-47-48(37-17-19-41(20-18-37)69-40-12-2-1-3-13-40)58-63(50(47)56-35-55-49)39-11-9-27-61(34-39)46(66)15-5-4-14-44(64)54-24-6-7-25-59-28-30-60(31-29-59)26-8-10-36-16-21-42-38(32-36)33-62(52(42)68)43-22-23-45(65)57-51(43)67/h1-3,12-13,16-21,32,35,39,43,58H,4-5,9,11,14-15,22-31,33-34H2,(H,54,64)(H2,53,55,56)(H,57,65,67)/t39-,43-/m1/s1

AuxInfo 1/1/N:5,6,7,52,51,4,3,2,36,1,37,12,13,50,49,8,9,10,14,15,11,35,34,48,47,46,38,41,42,39,40,16,33,43,17,18,20,22,45,23,24,21,44,32,29,31,19,25,27,26,30,28,62,63,55,54,57,53,61,60,59,58,56,68,65,67,66,64,69/E:(2,3)(12,13)(17,18)(19,20)(28,29)(30,31)/F:m/E:m/CRV:63.5/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NNN+NNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;;s39;s40;;s30s35;s37s43;s2;s3;s4;s31;s32;s49;s50s51;s25;d17s26;s17d27;d26s45s53;s29s30;s28s33s44;s31s38s43;s39s40s46;s41s42s47;s27;s32s48;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;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s57;s62;s62;s63;/rC:-.8675,1.5033,0;-1.735,2.0008,0;-6.9487,4.9907,0;-7.8161,5.4882,0;-13.1689,-10.7371,0;-13.2435,-9.7399,0;-12.2705,-11.1764,0;;-9.3704,-6.0596,0;-11.101,-6.184,0;.868,-.4979,0;-12.4113,-9.1761,0;-11.4383,-10.6126,0;-9.2984,-7.0622,0;-11.0289,-7.1866,0;.868,1.5137,0;-8.397,-1.6461,0;0,1.0058,0;-9.6266,-3.2314,0;-10.2714,-5.6256,0;1.736,-.0013,0;1.736,1.0058,0;-11.5044,-9.6097,0;-10.1272,-7.6308,0;-10.3969,-3.8801,0;-10.0057,-2.2984,0;-8.6313,-3.3752,0;2.6938,-.3126,0;6.5714,-.7871,0;5.981,.8443,0;-10.4011,.9806,0;-10.4157,5.9806,0;2.6938,1.3168,0;5.6261,-1.1292,0;4.8632,-.4827,0;-13.0096,.4679,0;-13.0038,-.5322,0;-12.1406,.973,0;-4.3331,2.4908,0;-3.4701,3.9957,0;-5.205,2.9908,0;-4.342,4.4957,0;-11.2687,-.527,0;5.0358,.5023,0;-12.1377,-1.0322,0;-2.6024,2.4982,0;-6.0812,4.4932,0;-8.6836,5.9856,0;-10.404,1.9806,0;-10.4128,4.9806,0;-10.4069,2.9806,0;-10.4098,3.9806,0;-11.252,-3.3483,0;-9.3885,-1.5116,0;-8.0183,-2.5779,0;-11.0103,-2.3706,0;6.7536,.2013,0;3.2858,.5022,0;-11.2657,.4781,0;-3.4699,2.9957,0;-5.2137,3.9957,0;-8.2548,-4.3016,0;-9.5511,6.4831,0;3.0028,-1.2637,0;7.3343,-1.4336,0;6.1536,1.8293,0;-9.5336,.4831,0;-11.2831,6.4781,0;-10.0555,-8.6282,0;-13.5829,-11.0175,0;-13.6937,-9.5222,0;-12.2354,-11.6751,0;-.4327,-.2506,0;-8.9569,-5.7786,0;-11.5505,-5.9651,0;.8677,-.9979,0;-12.4486,-8.6775,0;-10.9891,-10.8323,0;-8.8479,-7.2792,0;-11.4437,-7.4658,0;.868,2.0137,0;-8.0905,-1.251,0;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;-13.5016,.3786,0;-13.1824,.937,0;-13.1739,-1.0023,0;-13.4965,-.4472,0;-12.4638,1.3544,0;-11.8218,1.3582,0;-4.0099,2.1093,0;-4.653,2.1066,0;-3.3,4.4659,0;-2.9776,3.9094,0;-5.3737,2.5201,0;-5.698,3.0743,0;-4.663,4.879,0;-4.0209,4.8791,0;-10.7762,-.4407,0;-11.0972,-.9967,0;4.9494,.9948,0;-12.4588,-1.4155,0;-2.8512,2.0645,0;-2.3537,2.932,0;-5.8324,4.927,0;-6.3299,4.0595,0;-8.9324,5.5519,0;-8.4349,6.4194,0;-9.904,1.9821,0;-10.904,1.9792,0;-10.9128,4.9792,0;-9.9128,4.9821,0;-9.9069,2.9821,0;-10.9069,2.9792,0;-10.9098,3.9792,0;-9.9098,3.9821,0;7.2238,.3715,0;-7.7595,-4.3702,0;-8.5619,-4.6962,0;-9.5526,6.9831,0;

Duplicates CHEMBL5199233_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199233_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199233_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199233_s0_p0_t0.sdf

Formula	C₅₂H₅₅N₁₁O₆
MW	930.08
InChIKey	NFXQTTVWGUVASK-JJDQSKGUNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	125
Number_Heavy_Atoms	69
Number_Rings	9
Number_Bonds	133
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	2
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	4.37
logP	5.4083
PSA	204.12
MR	279.157
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.69093
PM7_Total_Energy_ev	-10945.51111
PM7_Electronic_Energy_ev	-144384.58056
PM7_Dipole_Debye	13.27911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.029
PM7_LUMO_Energy_ev	-1.111
PM7_COSMO_Area_square_ang	849.32
PM7_COSMO_Volue_cubic_ang	1128.23
PM7_Electron_Affinity_ev	1.111
PM7_Ionization_Energy_ev	9.029
PM7_Energy_Gap_ev	7.918
PM7_Global_Hardness_ev	3.959
PM7_Global_Softness_ev	0.2525890376357666
PM7_Chemical_Potential_ev	-5.07
PM7_Electronigativity_ev	5.07
PM7_Back_Donation_Energy_ev	-0.98975
PM7_Electrophilicity_ev	3.2463879767618087
OPENEYE_Name	6-[(3~{R})-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-ium-2-id-1-yl]-1-piperidyl]-~{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]-6-oxo-hexanamide
SMILES	C(#CCN1CCN(CC1)CC#CCNC(=O)CCCCC(=O)N2CCCC(C2)[n+]3c4c(c([n-]3)c5ccc(cc5)Oc6ccccc6)c(ncn4)N)c7ccc8c(c7)CN(C8=O)C9C(=O)NC(=O)CC9
Canonical_SMILES	O=C(NCC#CCN1CCN(CC1)CC#Cc1ccc2c(c1)CN(C2=O)[C@@H]1CCC(=O)NC1=O)CCCCC(=O)N1CCC[C@H](C1)n1[nH]c(c2c1ncnc2N)c1ccc(cc1)Oc1ccccc1
InChI	1/C52H55N11O6/c53-49-47-48(37-17-19-41(20-18-37)69-40-12-2-1-3-13-40)58-63(50(47)56-35-55-49)39-11-9-27-61(34-39)46(66)15-5-4-14-44(64)54-24-6-7-25-59-28-30-60(31-29-59)26-8-10-36-16-21-42-38(32-36)33-62(52(42)68)43-22-23-45(65)57-51(43)67/h1-3,12-13,16-21,32,35,39,43H,4-5,9,11,14-15,22-31,33-34H2,(H,54,64)(H2,53,55,56)(H,57,65,67)/f/h54,57H,53H2
InChI_3D	1S/C52H56N11O6/c53-49-47-48(37-17-19-41(20-18-37)69-40-12-2-1-3-13-40)58-63(50(47)56-35-55-49)39-11-9-27-61(34-39)46(66)15-5-4-14-44(64)54-24-6-7-25-59-28-30-60(31-29-59)26-8-10-36-16-21-42-38(32-36)33-62(52(42)68)43-22-23-45(65)57-51(43)67/h1-3,12-13,16-21,32,35,39,43,58H,4-5,9,11,14-15,22-31,33-34H2,(H,54,64)(H2,53,55,56)(H,57,65,67)/t39-,43-/m1/s1
AuxInfo	1/1/N:5,6,7,52,51,4,3,2,36,1,37,12,13,50,49,8,9,10,14,15,11,35,34,48,47,46,38,41,42,39,40,16,33,43,17,18,20,22,45,23,24,21,44,32,29,31,19,25,27,26,30,28,62,63,55,54,57,53,61,60,59,58,56,68,65,67,66,64,69/E:(2,3)(12,13)(17,18)(19,20)(28,29)(30,31)/F:m/E:m/CRV:63.5/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NNN+NNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;;s39;s40;;s30s35;s37s43;s2;s3;s4;s31;s32;s49;s50s51;s25;d17s26;s17d27;d26s45s53;s29s30;s28s33s44;s31s38s43;s39s40s46;s41s42s47;s27;s32s48;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;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s57;s62;s62;s63;/rC:-.8675,1.5033,0;-1.735,2.0008,0;-6.9487,4.9907,0;-7.8161,5.4882,0;-13.1689,-10.7371,0;-13.2435,-9.7399,0;-12.2705,-11.1764,0;;-9.3704,-6.0596,0;-11.101,-6.184,0;.868,-.4979,0;-12.4113,-9.1761,0;-11.4383,-10.6126,0;-9.2984,-7.0622,0;-11.0289,-7.1866,0;.868,1.5137,0;-8.397,-1.6461,0;0,1.0058,0;-9.6266,-3.2314,0;-10.2714,-5.6256,0;1.736,-.0013,0;1.736,1.0058,0;-11.5044,-9.6097,0;-10.1272,-7.6308,0;-10.3969,-3.8801,0;-10.0057,-2.2984,0;-8.6313,-3.3752,0;2.6938,-.3126,0;6.5714,-.7871,0;5.981,.8443,0;-10.4011,.9806,0;-10.4157,5.9806,0;2.6938,1.3168,0;5.6261,-1.1292,0;4.8632,-.4827,0;-13.0096,.4679,0;-13.0038,-.5322,0;-12.1406,.973,0;-4.3331,2.4908,0;-3.4701,3.9957,0;-5.205,2.9908,0;-4.342,4.4957,0;-11.2687,-.527,0;5.0358,.5023,0;-12.1377,-1.0322,0;-2.6024,2.4982,0;-6.0812,4.4932,0;-8.6836,5.9856,0;-10.404,1.9806,0;-10.4128,4.9806,0;-10.4069,2.9806,0;-10.4098,3.9806,0;-11.252,-3.3483,0;-9.3885,-1.5116,0;-8.0183,-2.5779,0;-11.0103,-2.3706,0;6.7536,.2013,0;3.2858,.5022,0;-11.2657,.4781,0;-3.4699,2.9957,0;-5.2137,3.9957,0;-8.2548,-4.3016,0;-9.5511,6.4831,0;3.0028,-1.2637,0;7.3343,-1.4336,0;6.1536,1.8293,0;-9.5336,.4831,0;-11.2831,6.4781,0;-10.0555,-8.6282,0;-13.5829,-11.0175,0;-13.6937,-9.5222,0;-12.2354,-11.6751,0;-.4327,-.2506,0;-8.9569,-5.7786,0;-11.5505,-5.9651,0;.8677,-.9979,0;-12.4486,-8.6775,0;-10.9891,-10.8323,0;-8.8479,-7.2792,0;-11.4437,-7.4658,0;.868,2.0137,0;-8.0905,-1.251,0;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;-13.5016,.3786,0;-13.1824,.937,0;-13.1739,-1.0023,0;-13.4965,-.4472,0;-12.4638,1.3544,0;-11.8218,1.3582,0;-4.0099,2.1093,0;-4.653,2.1066,0;-3.3,4.4659,0;-2.9776,3.9094,0;-5.3737,2.5201,0;-5.698,3.0743,0;-4.663,4.879,0;-4.0209,4.8791,0;-10.7762,-.4407,0;-11.0972,-.9967,0;4.9494,.9948,0;-12.4588,-1.4155,0;-2.8512,2.0645,0;-2.3537,2.932,0;-5.8324,4.927,0;-6.3299,4.0595,0;-8.9324,5.5519,0;-8.4349,6.4194,0;-9.904,1.9821,0;-10.904,1.9792,0;-10.9128,4.9792,0;-9.9128,4.9821,0;-9.9069,2.9821,0;-10.9069,2.9792,0;-10.9098,3.9792,0;-9.9098,3.9821,0;7.2238,.3715,0;-7.7595,-4.3702,0;-8.5619,-4.6962,0;-9.5526,6.9831,0;
Duplicates	CHEMBL5199233_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199233_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199233_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199233_s0_p0_t0.sdf