CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112085_s0 (13220)

Formula C₂₇H₂₁ClN₂O

MW 424.93

InChIKey OQBCDJKBSURKLU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.18

logP 5.4189

PSA 32.67

MR 134.751

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.26958

PM7_Total_Energy_ev -4533.27499

PM7_Electronic_Energy_ev -40455.90171

PM7_Dipole_Debye 3.37316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.569

PM7_LUMO_Energy_ev -0.97

PM7_COSMO_Area_square_ang 422.14

PM7_COSMO_Volue_cubic_ang 500.75

PM7_Electron_Affinity_ev 0.97

PM7_Ionization_Energy_ev 8.569

PM7_Energy_Gap_ev 7.599

PM7_Global_Hardness_ev 3.7995

PM7_Global_Softness_ev 0.26319252533228055

PM7_Chemical_Potential_ev -4.7695

PM7_Electronigativity_ev 4.7695

PM7_Back_Donation_Energy_ev -0.949875

PM7_Electrophilicity_ev 2.9935689235425715

OPENEYE_Name (3~{R})-7-chloro-1-methyl-3-(2-naphthylmethyl)-5-phenyl-3~{H}-1,4-benzodiazepin-2-one

SMILES c1ccc(cc1)C2=NC(C(=O)N(c3c2cc(cc3)Cl)C)Cc4ccc5ccccc5c4

Canonical_SMILES Clc1ccc2c(c1)C(=N[C@@H](C(=O)N2C)Cc1ccc2c(c1)cccc2)c1ccccc1

InChI 1/C27H21ClN2O/c1-30-25-14-13-22(28)17-23(25)26(20-8-3-2-4-9-20)29-24(27(30)31)16-18-11-12-19-7-5-6-10-21(19)15-18/h2-15,17,24H,16H2,1H3

InChI_3D 1S/C27H21ClN2O/c1-30-25-14-13-22(28)17-23(25)26(20-8-3-2-4-9-20)29-24(27(30)31)16-18-11-12-19-7-5-6-10-21(19)15-18/h2-15,17,24H,16H2,1H3/t24-/m1/s1

AuxInfo 1/0/N:26,1,4,5,2,3,6,9,10,7,11,8,13,12,14,27,15,20,16,18,17,22,19,25,21,23,24,31,28,29,30/E:(3,4)(8,9)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;;d12;;;d6s8;d7s14s16;d9s10;s15;s11d14;s12d19;s13d15;s18s19;;s24;;s20s25;d23s25;s21s24s26;d24;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s26;s26;s26;s27;s27;/rC:2.6436,-3.7845,0;9.0207,-2.0471,0;8.1945,-2.6205,0;1.7707,-3.2966,0;3.5056,-3.2774,0;8.9349,-1.0503,0;7.2825,-2.197,0;7.9461,.3765,0;1.7596,-2.2914,0;3.4945,-2.2723,0;7.0379,.8064,0;.5003,1.6662,0;-.2322,.9784,0;6.2952,-.7724,0;.9648,-.2906,0;8.0304,-.62,0;7.2049,-1.1945,0;2.6215,-1.7742,0;1.6906,.4013,0;6.2124,.2319,0;1.4584,1.3796,0;;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;-.7278,-.6857,0;2.6491,-4.2844,0;9.4733,-2.2597,0;8.2374,-3.1187,0;1.3408,-3.5519,0;3.941,-3.5233,0;9.3458,-.7654,0;6.8717,-2.4821,0;8.3569,.6615,0;1.3232,-2.0475,0;3.9255,-2.0188,0;6.9964,1.3046,0;.3855,2.1528,0;-.711,1.1223,0;5.8852,-1.0585,0;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;

Duplicates CHEMBL112085_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112085_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112085_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112085_s0.sdf

Formula	C₂₇H₂₁ClN₂O
MW	424.93
InChIKey	OQBCDJKBSURKLU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.18
logP	5.4189
PSA	32.67
MR	134.751
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.26958
PM7_Total_Energy_ev	-4533.27499
PM7_Electronic_Energy_ev	-40455.90171
PM7_Dipole_Debye	3.37316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.569
PM7_LUMO_Energy_ev	-0.97
PM7_COSMO_Area_square_ang	422.14
PM7_COSMO_Volue_cubic_ang	500.75
PM7_Electron_Affinity_ev	0.97
PM7_Ionization_Energy_ev	8.569
PM7_Energy_Gap_ev	7.599
PM7_Global_Hardness_ev	3.7995
PM7_Global_Softness_ev	0.26319252533228055
PM7_Chemical_Potential_ev	-4.7695
PM7_Electronigativity_ev	4.7695
PM7_Back_Donation_Energy_ev	-0.949875
PM7_Electrophilicity_ev	2.9935689235425715
OPENEYE_Name	(3~{R})-7-chloro-1-methyl-3-(2-naphthylmethyl)-5-phenyl-3~{H}-1,4-benzodiazepin-2-one
SMILES	c1ccc(cc1)C2=NC(C(=O)N(c3c2cc(cc3)Cl)C)Cc4ccc5ccccc5c4
Canonical_SMILES	Clc1ccc2c(c1)C(=N[C@@H](C(=O)N2C)Cc1ccc2c(c1)cccc2)c1ccccc1
InChI	1/C27H21ClN2O/c1-30-25-14-13-22(28)17-23(25)26(20-8-3-2-4-9-20)29-24(27(30)31)16-18-11-12-19-7-5-6-10-21(19)15-18/h2-15,17,24H,16H2,1H3
InChI_3D	1S/C27H21ClN2O/c1-30-25-14-13-22(28)17-23(25)26(20-8-3-2-4-9-20)29-24(27(30)31)16-18-11-12-19-7-5-6-10-21(19)15-18/h2-15,17,24H,16H2,1H3/t24-/m1/s1
AuxInfo	1/0/N:26,1,4,5,2,3,6,9,10,7,11,8,13,12,14,27,15,20,16,18,17,22,19,25,21,23,24,31,28,29,30/E:(3,4)(8,9)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;;d12;;;d6s8;d7s14s16;d9s10;s15;s11d14;s12d19;s13d15;s18s19;;s24;;s20s25;d23s25;s21s24s26;d24;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s26;s26;s26;s27;s27;/rC:2.6436,-3.7845,0;9.0207,-2.0471,0;8.1945,-2.6205,0;1.7707,-3.2966,0;3.5056,-3.2774,0;8.9349,-1.0503,0;7.2825,-2.197,0;7.9461,.3765,0;1.7596,-2.2914,0;3.4945,-2.2723,0;7.0379,.8064,0;.5003,1.6662,0;-.2322,.9784,0;6.2952,-.7724,0;.9648,-.2906,0;8.0304,-.62,0;7.2049,-1.1945,0;2.6215,-1.7742,0;1.6906,.4013,0;6.2124,.2319,0;1.4584,1.3796,0;;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;-.7278,-.6857,0;2.6491,-4.2844,0;9.4733,-2.2597,0;8.2374,-3.1187,0;1.3408,-3.5519,0;3.941,-3.5233,0;9.3458,-.7654,0;6.8717,-2.4821,0;8.3569,.6615,0;1.3232,-2.0475,0;3.9255,-2.0188,0;6.9964,1.3046,0;.3855,2.1528,0;-.711,1.1223,0;5.8852,-1.0585,0;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;
Duplicates	CHEMBL112085_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112085_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112085_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112085_s0.sdf