CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111823_s0 (12912)

Formula C₂₉H₂₃ClN₂O₂

MW 466.97

InChIKey IEJZBZYBHYLFAZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.1

logP 5.6383

PSA 52.9

MR 144.704

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.20503

PM7_Total_Energy_ev -5101.36667

PM7_Electronic_Energy_ev -47206.92334

PM7_Dipole_Debye 4.51002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.189

PM7_LUMO_Energy_ev -1.011

PM7_COSMO_Area_square_ang 456.42

PM7_COSMO_Volue_cubic_ang 553.65

PM7_Electron_Affinity_ev 1.011

PM7_Ionization_Energy_ev 9.189

PM7_Energy_Gap_ev 8.178

PM7_Global_Hardness_ev 4.089

PM7_Global_Softness_ev 0.24455857177794083

PM7_Chemical_Potential_ev -5.1

PM7_Electronigativity_ev 5.1

PM7_Back_Donation_Energy_ev -1.02225

PM7_Electrophilicity_ev 3.1804842259721204

OPENEYE_Name (3~{R})-7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[(3-phenylphenyl)methyl]-3~{H}-1,4-benzodiazepin-2-one

SMILES c1ccc(cc1)c2cccc(c2)CC3C(=O)N(c4ccc(cc4C(=N3)c5ccc(cc5)O)Cl)C

Canonical_SMILES Clc1ccc2c(c1)C(=N[C@@H](C(=O)N2C)Cc1cccc(c1)c1ccccc1)c1ccc(cc1)O

InChI 1/C29H23ClN2O2/c1-32-27-15-12-23(30)18-25(27)28(21-10-13-24(33)14-11-21)31-26(29(32)34)17-19-6-5-9-22(16-19)20-7-3-2-4-8-20/h2-16,18,26,33H,17H2,1H3

InChI_3D 1S/C29H23ClN2O2/c1-32-27-15-12-23(30)18-25(27)28(21-10-13-24(33)14-11-21)31-26(29(32)34)17-19-6-5-9-22(16-19)20-7-3-2-4-8-20/h2-16,18,26,33H,17H2,1H3/t26-/m1/s1

AuxInfo 1/0/N:28,1,2,3,4,10,5,6,7,8,9,14,12,13,11,15,29,16,21,17,19,18,24,23,20,27,22,25,26,34,30,31,33,32/E:(3,4)(7,8)(10,11)(13,14)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4;;d8;s9;d11;;;d5s6;s7d15s17;s8d9;s16;d10s15;s11d20;s12d13;s14d16;s19s20;;s26;;s21s27;d25s27;s22s26s28;d26;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s28;s28;s28;s29;s29;s33;/rC:10.4259,2.0853,0;10.5106,1.0889,0;9.5231,2.5154,0;7.2113,-1.1976,0;9.6841,.5168,0;8.6966,1.9433,0;8.031,-.6249,0;3.4944,-2.2621,0;1.7595,-2.2812,0;6.3019,-.7692,0;.5003,1.6662,0;3.5055,-3.2673,0;1.7706,-3.2864,0;-.2322,.9784,0;7.0414,.8003,0;.9648,-.2906,0;8.7729,.9411,0;7.9507,.3719,0;2.6215,-1.7742,0;1.6906,.4013,0;6.2124,.2319,0;1.4584,1.3796,0;2.6436,-3.7845,0;;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;1.6379,3.0716,0;5.3077,.6581,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;2.6546,-4.7844,0;-.7278,-.6857,0;10.837,2.3699,0;10.9629,.8758,0;9.483,3.0138,0;7.2536,-1.6958,0;9.7265,.0186,0;8.2452,2.1584,0;8.4834,-.838,0;3.9243,-2.0067,0;1.3241,-2.0354,0;5.8921,-1.0556,0;.3855,2.1528,0;3.9419,-3.5112,0;1.3396,-3.5398,0;-.711,1.1223,0;7.0012,1.2987,0;1.081,-.7769,0;4.032,1.7982,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;5.0946,.2058,0;5.5208,1.1104,0;3.0904,-5.0296,0;

Duplicates CHEMBL111823_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111823_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111823_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111823_s0.sdf

Formula	C₂₉H₂₃ClN₂O₂
MW	466.97
InChIKey	IEJZBZYBHYLFAZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.1
logP	5.6383
PSA	52.9
MR	144.704
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.20503
PM7_Total_Energy_ev	-5101.36667
PM7_Electronic_Energy_ev	-47206.92334
PM7_Dipole_Debye	4.51002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.189
PM7_LUMO_Energy_ev	-1.011
PM7_COSMO_Area_square_ang	456.42
PM7_COSMO_Volue_cubic_ang	553.65
PM7_Electron_Affinity_ev	1.011
PM7_Ionization_Energy_ev	9.189
PM7_Energy_Gap_ev	8.178
PM7_Global_Hardness_ev	4.089
PM7_Global_Softness_ev	0.24455857177794083
PM7_Chemical_Potential_ev	-5.1
PM7_Electronigativity_ev	5.1
PM7_Back_Donation_Energy_ev	-1.02225
PM7_Electrophilicity_ev	3.1804842259721204
OPENEYE_Name	(3~{R})-7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[(3-phenylphenyl)methyl]-3~{H}-1,4-benzodiazepin-2-one
SMILES	c1ccc(cc1)c2cccc(c2)CC3C(=O)N(c4ccc(cc4C(=N3)c5ccc(cc5)O)Cl)C
Canonical_SMILES	Clc1ccc2c(c1)C(=N[C@@H](C(=O)N2C)Cc1cccc(c1)c1ccccc1)c1ccc(cc1)O
InChI	1/C29H23ClN2O2/c1-32-27-15-12-23(30)18-25(27)28(21-10-13-24(33)14-11-21)31-26(29(32)34)17-19-6-5-9-22(16-19)20-7-3-2-4-8-20/h2-16,18,26,33H,17H2,1H3
InChI_3D	1S/C29H23ClN2O2/c1-32-27-15-12-23(30)18-25(27)28(21-10-13-24(33)14-11-21)31-26(29(32)34)17-19-6-5-9-22(16-19)20-7-3-2-4-8-20/h2-16,18,26,33H,17H2,1H3/t26-/m1/s1
AuxInfo	1/0/N:28,1,2,3,4,10,5,6,7,8,9,14,12,13,11,15,29,16,21,17,19,18,24,23,20,27,22,25,26,34,30,31,33,32/E:(3,4)(7,8)(10,11)(13,14)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4;;d8;s9;d11;;;d5s6;s7d15s17;s8d9;s16;d10s15;s11d20;s12d13;s14d16;s19s20;;s26;;s21s27;d25s27;s22s26s28;d26;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s28;s28;s28;s29;s29;s33;/rC:10.4259,2.0853,0;10.5106,1.0889,0;9.5231,2.5154,0;7.2113,-1.1976,0;9.6841,.5168,0;8.6966,1.9433,0;8.031,-.6249,0;3.4944,-2.2621,0;1.7595,-2.2812,0;6.3019,-.7692,0;.5003,1.6662,0;3.5055,-3.2673,0;1.7706,-3.2864,0;-.2322,.9784,0;7.0414,.8003,0;.9648,-.2906,0;8.7729,.9411,0;7.9507,.3719,0;2.6215,-1.7742,0;1.6906,.4013,0;6.2124,.2319,0;1.4584,1.3796,0;2.6436,-3.7845,0;;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;1.6379,3.0716,0;5.3077,.6581,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;2.6546,-4.7844,0;-.7278,-.6857,0;10.837,2.3699,0;10.9629,.8758,0;9.483,3.0138,0;7.2536,-1.6958,0;9.7265,.0186,0;8.2452,2.1584,0;8.4834,-.838,0;3.9243,-2.0067,0;1.3241,-2.0354,0;5.8921,-1.0556,0;.3855,2.1528,0;3.9419,-3.5112,0;1.3396,-3.5398,0;-.711,1.1223,0;7.0012,1.2987,0;1.081,-.7769,0;4.032,1.7982,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;5.0946,.2058,0;5.5208,1.1104,0;3.0904,-5.0296,0;
Duplicates	CHEMBL111823_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111823_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111823_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111823_s0.sdf