CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100502_s0_p0_t0 (520)

Formula C₂₇H₃₆N₆O₂

MW 476.62

InChIKey YXVCCRYFYIWBQK-XYULLFFJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 3.3778

PSA 80.28

MR 155.215

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.57417

PM7_Total_Energy_ev -5510.04583

PM7_Electronic_Energy_ev -54582.99561

PM7_Dipole_Debye 4.78534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.528

PM7_LUMO_Energy_ev -0.584

PM7_COSMO_Area_square_ang 488.53

PM7_COSMO_Volue_cubic_ang 596.15

PM7_Electron_Affinity_ev 0.584

PM7_Ionization_Energy_ev 8.528

PM7_Energy_Gap_ev 7.944

PM7_Global_Hardness_ev 3.972

PM7_Global_Softness_ev 0.25176233635448136

PM7_Chemical_Potential_ev -4.556

PM7_Electronigativity_ev 4.556

PM7_Back_Donation_Energy_ev -0.993

PM7_Electrophilicity_ev 2.612932527693857

OPENEYE_Name 1-[(3~{S})-5-(4-methylpiperazin-1-yl)-2-oxo-1-propyl-3~{H}-1,4-benzodiazepin-3-yl]-3-(3-propylphenyl)urea

SMILES c1ccc2c(c1)C(=NC(C(=O)N2CCC)NC(=O)Nc3cccc(c3)CCC)N4CCN(CC4)C

Canonical_SMILES CCCc1cccc(c1)NC(=O)N[C@H]1N=C(N2CCN(CC2)C)c2c(N(C1=O)CCC)cccc2

InChI 1/C27H36N6O2/c1-4-9-20-10-8-11-21(19-20)28-27(35)30-24-26(34)33(14-5-2)23-13-7-6-12-22(23)25(29-24)32-17-15-31(3)16-18-32/h6-8,10-13,19,24H,4-5,9,14-18H2,1-3H3,(H2,28,30,35)/f/h28,30H

InChI_3D 1S/C27H36N6O2/c1-4-9-20-10-8-11-21(19-20)28-27(35)30-24-26(34)33(14-5-2)23-13-7-6-12-22(23)25(29-24)32-17-15-31(3)16-18-32/h6-8,10-13,19,24H,4-5,9,14-18H2,1-3H3,(H2,28,30,35)/t24-/m1/s1

AuxInfo 1/1/N:21,22,23,25,26,1,2,3,24,5,7,4,6,27,18,19,16,17,8,10,12,9,11,20,13,14,15,32,28,33,31,30,29,34,35/E:(15,16)(17,18)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d6s9;d7s8;s9;;;;;s16;s17;s14;;;;s10;s21s24;s22;s26;d13s20;s11s14s27;s13s16s17;s18s19s23;s12s15;s15s20;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s32;s33;/rC:;-.2322,.9784,0;8.7752,2.231,0;.9648,-.2906,0;9.1481,1.3031,0;.5003,1.6662,0;7.7797,2.3699,0;7.5399,.6515,0;1.6906,.4013,0;8.5355,.5126,0;1.4584,1.3796,0;7.157,1.5808,0;2.6022,-.0243,0;3.0873,2.1814,0;5.791,2.6458,0;3.4943,-2.2622,0;1.7596,-2.2813,0;3.5054,-3.2673,0;1.7707,-3.2864,0;3.7246,1.4039,0;9.6662,-2.2662,0;.7549,4.8661,0;2.6629,-5.5342,0;8.9124,-.4136,0;9.2893,-1.3399,0;1.1964,3.9688,0;1.6379,3.0716,0;3.5069,.4226,0;2.0794,2.1743,0;2.6215,-1.7742,0;2.6436,-3.7843,0;6.1666,1.719,0;4.8006,2.784,0;3.5119,3.0868,0;6.4059,3.4345,0;-.3639,-.3429,0;-.711,1.1223,0;9.0832,2.6249,0;1.081,-.7769,0;9.6433,1.234,0;.3855,2.1528,0;7.5933,2.8338,0;7.2337,.2563,0;3.6593,-1.7902,0;3.9877,-2.3432,0;1.2681,-2.3731,0;1.5843,-1.8131,0;3.9966,-3.1741,0;3.6833,-3.7345,0;1.603,-3.7574,0;1.2775,-3.204,0;4.1769,1.1908,0;9.203,-2.4546,0;10.1293,-2.0777,0;9.8546,-2.7293,0;1.2035,5.0868,0;.3063,4.6453,0;.5342,5.3147,0;2.1629,-5.5397,0;3.1628,-5.5287,0;2.6684,-6.0341,0;8.4493,-.6021,0;9.3755,-.2252,0;9.7524,-1.1515,0;8.8261,-1.5283,0;1.645,4.1896,0;.7478,3.7481,0;2.0865,3.2923,0;1.1893,2.8508,0;5.8591,1.3247,0;4.6128,3.2474,0;

Duplicates CHEMBL100502_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100502_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100502_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100502_s0_p0_t0.sdf

Formula	C₂₇H₃₆N₆O₂
MW	476.62
InChIKey	YXVCCRYFYIWBQK-XYULLFFJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	3.3778
PSA	80.28
MR	155.215
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.57417
PM7_Total_Energy_ev	-5510.04583
PM7_Electronic_Energy_ev	-54582.99561
PM7_Dipole_Debye	4.78534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.528
PM7_LUMO_Energy_ev	-0.584
PM7_COSMO_Area_square_ang	488.53
PM7_COSMO_Volue_cubic_ang	596.15
PM7_Electron_Affinity_ev	0.584
PM7_Ionization_Energy_ev	8.528
PM7_Energy_Gap_ev	7.944
PM7_Global_Hardness_ev	3.972
PM7_Global_Softness_ev	0.25176233635448136
PM7_Chemical_Potential_ev	-4.556
PM7_Electronigativity_ev	4.556
PM7_Back_Donation_Energy_ev	-0.993
PM7_Electrophilicity_ev	2.612932527693857
OPENEYE_Name	1-[(3~{S})-5-(4-methylpiperazin-1-yl)-2-oxo-1-propyl-3~{H}-1,4-benzodiazepin-3-yl]-3-(3-propylphenyl)urea
SMILES	c1ccc2c(c1)C(=NC(C(=O)N2CCC)NC(=O)Nc3cccc(c3)CCC)N4CCN(CC4)C
Canonical_SMILES	CCCc1cccc(c1)NC(=O)N[C@H]1N=C(N2CCN(CC2)C)c2c(N(C1=O)CCC)cccc2
InChI	1/C27H36N6O2/c1-4-9-20-10-8-11-21(19-20)28-27(35)30-24-26(34)33(14-5-2)23-13-7-6-12-22(23)25(29-24)32-17-15-31(3)16-18-32/h6-8,10-13,19,24H,4-5,9,14-18H2,1-3H3,(H2,28,30,35)/f/h28,30H
InChI_3D	1S/C27H36N6O2/c1-4-9-20-10-8-11-21(19-20)28-27(35)30-24-26(34)33(14-5-2)23-13-7-6-12-22(23)25(29-24)32-17-15-31(3)16-18-32/h6-8,10-13,19,24H,4-5,9,14-18H2,1-3H3,(H2,28,30,35)/t24-/m1/s1
AuxInfo	1/1/N:21,22,23,25,26,1,2,3,24,5,7,4,6,27,18,19,16,17,8,10,12,9,11,20,13,14,15,32,28,33,31,30,29,34,35/E:(15,16)(17,18)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d6s9;d7s8;s9;;;;;s16;s17;s14;;;;s10;s21s24;s22;s26;d13s20;s11s14s27;s13s16s17;s18s19s23;s12s15;s15s20;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s32;s33;/rC:;-.2322,.9784,0;8.7752,2.231,0;.9648,-.2906,0;9.1481,1.3031,0;.5003,1.6662,0;7.7797,2.3699,0;7.5399,.6515,0;1.6906,.4013,0;8.5355,.5126,0;1.4584,1.3796,0;7.157,1.5808,0;2.6022,-.0243,0;3.0873,2.1814,0;5.791,2.6458,0;3.4943,-2.2622,0;1.7596,-2.2813,0;3.5054,-3.2673,0;1.7707,-3.2864,0;3.7246,1.4039,0;9.6662,-2.2662,0;.7549,4.8661,0;2.6629,-5.5342,0;8.9124,-.4136,0;9.2893,-1.3399,0;1.1964,3.9688,0;1.6379,3.0716,0;3.5069,.4226,0;2.0794,2.1743,0;2.6215,-1.7742,0;2.6436,-3.7843,0;6.1666,1.719,0;4.8006,2.784,0;3.5119,3.0868,0;6.4059,3.4345,0;-.3639,-.3429,0;-.711,1.1223,0;9.0832,2.6249,0;1.081,-.7769,0;9.6433,1.234,0;.3855,2.1528,0;7.5933,2.8338,0;7.2337,.2563,0;3.6593,-1.7902,0;3.9877,-2.3432,0;1.2681,-2.3731,0;1.5843,-1.8131,0;3.9966,-3.1741,0;3.6833,-3.7345,0;1.603,-3.7574,0;1.2775,-3.204,0;4.1769,1.1908,0;9.203,-2.4546,0;10.1293,-2.0777,0;9.8546,-2.7293,0;1.2035,5.0868,0;.3063,4.6453,0;.5342,5.3147,0;2.1629,-5.5397,0;3.1628,-5.5287,0;2.6684,-6.0341,0;8.4493,-.6021,0;9.3755,-.2252,0;9.7524,-1.1515,0;8.8261,-1.5283,0;1.645,4.1896,0;.7478,3.7481,0;2.0865,3.2923,0;1.1893,2.8508,0;5.8591,1.3247,0;4.6128,3.2474,0;
Duplicates	CHEMBL100502_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100502_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100502_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100502_s0_p0_t0.sdf