CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112069_s0 (13199)

Formula C₂₇H₂₁ClN₂O₂

MW 440.93

InChIKey IHOCCMKRXBRGNF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 4

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 5.29

logP 5.1245

PSA 52.9

MR 136.774

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.30573

PM7_Total_Energy_ev -4828.67278

PM7_Electronic_Energy_ev -43103.40854

PM7_Dipole_Debye 4.29849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.55

PM7_LUMO_Energy_ev -0.981

PM7_COSMO_Area_square_ang 429.93

PM7_COSMO_Volue_cubic_ang 511.73

PM7_Electron_Affinity_ev 0.981

PM7_Ionization_Energy_ev 8.55

PM7_Energy_Gap_ev 7.569

PM7_Global_Hardness_ev 3.7845

PM7_Global_Softness_ev 0.2642356982428326

PM7_Chemical_Potential_ev -4.7655

PM7_Electronigativity_ev 4.7655

PM7_Back_Donation_Energy_ev -0.946125

PM7_Electrophilicity_ev 3.0003950653983353

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

SMILES c1ccc2c(c1)cccc2CC3C(=O)N(c4ccc(cc4C(=N3)c5ccc(cc5)O)Cl)C

Canonical_SMILES Clc1ccc2c(c1)C(=N[C@@H](C(=O)N2C)Cc1cccc2c1cccc2)c1ccc(cc1)O

InChI 1/C27H21ClN2O2/c1-30-25-14-11-20(28)16-23(25)26(18-9-12-21(31)13-10-18)29-24(27(30)32)15-19-7-4-6-17-5-2-3-8-22(17)19/h2-14,16,24,31H,15H2,1H3

InChI_3D 1S/C27H21ClN2O2/c1-30-25-14-11-20(28)16-23(25)26(18-9-12-21(31)13-10-18)29-24(27(30)32)15-19-7-4-6-17-5-2-3-8-22(17)19/h2-14,16,24,31H,15H2,1H3/t24-/m1/s1

AuxInfo 1/0/N:26,1,2,3,4,6,9,5,7,8,13,11,12,10,27,14,15,17,19,22,21,16,18,25,20,23,24,32,28,29,31,30/E:(9,10)(12,13)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;;d7;s8;d10;;d4s6;d5s15;s7d8;s14;d9s16;s10d18;s11d12;s13d14;s17s18;;s24;;s19s25;d23s25;s20s24s26;d24;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s26;s26;s26;s27;s27;s31;/rC:8.3957,3.158,0;7.7752,2.3665,0;5.6597,5.3001,0;8.0198,4.0852,0;6.7789,2.5024,0;6.6544,5.1571,0;3.4944,-2.2621,0;1.7595,-2.2812,0;5.0403,4.5079,0;.5003,1.6662,0;3.5055,-3.2673,0;1.7706,-3.2864,0;-.2322,.9784,0;.9648,-.2906,0;7.0286,4.2297,0;6.4092,3.4375,0;2.6215,-1.7742,0;1.6906,.4013,0;5.4155,3.5726,0;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;4.8006,2.784,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;2.6546,-4.7844,0;-.7278,-.6857,0;8.8908,3.0883,0;7.9631,1.9032,0;5.4732,5.7641,0;8.3284,4.4786,0;6.4704,2.1089,0;6.9629,5.5506,0;3.9243,-2.0067,0;1.3241,-2.0354,0;4.5452,4.5781,0;.3855,2.1528,0;3.9419,-3.5112,0;1.3396,-3.5398,0;-.711,1.1223,0;1.081,-.7769,0;4.1769,1.1908,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;5.1949,2.4766,0;4.4063,3.0914,0;3.0904,-5.0296,0;

Duplicates CHEMBL112069_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112069_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112069_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112069_s0.sdf

Formula	C₂₇H₂₁ClN₂O₂
MW	440.93
InChIKey	IHOCCMKRXBRGNF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	4
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	5.29
logP	5.1245
PSA	52.9
MR	136.774
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.30573
PM7_Total_Energy_ev	-4828.67278
PM7_Electronic_Energy_ev	-43103.40854
PM7_Dipole_Debye	4.29849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.55
PM7_LUMO_Energy_ev	-0.981
PM7_COSMO_Area_square_ang	429.93
PM7_COSMO_Volue_cubic_ang	511.73
PM7_Electron_Affinity_ev	0.981
PM7_Ionization_Energy_ev	8.55
PM7_Energy_Gap_ev	7.569
PM7_Global_Hardness_ev	3.7845
PM7_Global_Softness_ev	0.2642356982428326
PM7_Chemical_Potential_ev	-4.7655
PM7_Electronigativity_ev	4.7655
PM7_Back_Donation_Energy_ev	-0.946125
PM7_Electrophilicity_ev	3.0003950653983353
OPENEYE_Name	(3~{R})-7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-(1-naphthylmethyl)-3~{H}-1,4-benzodiazepin-2-one
SMILES	c1ccc2c(c1)cccc2CC3C(=O)N(c4ccc(cc4C(=N3)c5ccc(cc5)O)Cl)C
Canonical_SMILES	Clc1ccc2c(c1)C(=N[C@@H](C(=O)N2C)Cc1cccc2c1cccc2)c1ccc(cc1)O
InChI	1/C27H21ClN2O2/c1-30-25-14-11-20(28)16-23(25)26(18-9-12-21(31)13-10-18)29-24(27(30)32)15-19-7-4-6-17-5-2-3-8-22(17)19/h2-14,16,24,31H,15H2,1H3
InChI_3D	1S/C27H21ClN2O2/c1-30-25-14-11-20(28)16-23(25)26(18-9-12-21(31)13-10-18)29-24(27(30)32)15-19-7-4-6-17-5-2-3-8-22(17)19/h2-14,16,24,31H,15H2,1H3/t24-/m1/s1
AuxInfo	1/0/N:26,1,2,3,4,6,9,5,7,8,13,11,12,10,27,14,15,17,19,22,21,16,18,25,20,23,24,32,28,29,31,30/E:(9,10)(12,13)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;;d7;s8;d10;;d4s6;d5s15;s7d8;s14;d9s16;s10d18;s11d12;s13d14;s17s18;;s24;;s19s25;d23s25;s20s24s26;d24;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s26;s26;s26;s27;s27;s31;/rC:8.3957,3.158,0;7.7752,2.3665,0;5.6597,5.3001,0;8.0198,4.0852,0;6.7789,2.5024,0;6.6544,5.1571,0;3.4944,-2.2621,0;1.7595,-2.2812,0;5.0403,4.5079,0;.5003,1.6662,0;3.5055,-3.2673,0;1.7706,-3.2864,0;-.2322,.9784,0;.9648,-.2906,0;7.0286,4.2297,0;6.4092,3.4375,0;2.6215,-1.7742,0;1.6906,.4013,0;5.4155,3.5726,0;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;4.8006,2.784,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;2.6546,-4.7844,0;-.7278,-.6857,0;8.8908,3.0883,0;7.9631,1.9032,0;5.4732,5.7641,0;8.3284,4.4786,0;6.4704,2.1089,0;6.9629,5.5506,0;3.9243,-2.0067,0;1.3241,-2.0354,0;4.5452,4.5781,0;.3855,2.1528,0;3.9419,-3.5112,0;1.3396,-3.5398,0;-.711,1.1223,0;1.081,-.7769,0;4.1769,1.1908,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;5.1949,2.4766,0;4.4063,3.0914,0;3.0904,-5.0296,0;
Duplicates	CHEMBL112069_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112069_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112069_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112069_s0.sdf