CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111886_s0 (12981)

Formula C₂₅H₂₃ClN₂O₂

MW 418.92

InChIKey VGKRMNPTIYEHKB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 56

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 0

XLogP3 0

XLogP 4.83

logP 4.5881

PSA 52.9

MR 129.2

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.65579

PM7_Total_Energy_ev -4610.79247

PM7_Electronic_Energy_ev -40798.46925

PM7_Dipole_Debye 4.2487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.988

PM7_LUMO_Energy_ev -0.969

PM7_COSMO_Area_square_ang 419.02

PM7_COSMO_Volue_cubic_ang 499.11

PM7_Electron_Affinity_ev 0.969

PM7_Ionization_Energy_ev 8.988

PM7_Energy_Gap_ev 8.019

PM7_Global_Hardness_ev 4.0095

PM7_Global_Softness_ev 0.24940765681506422

PM7_Chemical_Potential_ev -4.9785

PM7_Electronigativity_ev 4.9785

PM7_Back_Donation_Energy_ev -1.002375

PM7_Electrophilicity_ev 3.090842031425365

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

SMILES c1cc(ccc1C2=NC(C(=O)N(c3c2cc(cc3)Cl)C)Cc4cc(ccc4C)C)O

Canonical_SMILES Clc1ccc2c(c1)C(=N[C@@H](C(=O)N2C)Cc1cc(C)ccc1C)c1ccc(cc1)O

InChI 1/C25H23ClN2O2/c1-15-4-5-16(2)18(12-15)13-22-25(30)28(3)23-11-8-19(26)14-21(23)24(27-22)17-6-9-20(29)10-7-17/h4-12,14,22,29H,13H2,1-3H3

InChI_3D 1S/C25H23ClN2O2/c1-15-4-5-16(2)18(12-15)13-22-25(30)28(3)23-11-8-19(26)14-21(23)24(27-22)17-6-9-20(29)10-7-17/h4-12,14,22,29H,13H2,1-3H3/t22-/m1/s1

AuxInfo 1/0/N:22,23,24,3,4,1,2,8,6,7,5,10,25,9,13,14,11,15,18,17,12,21,16,19,20,30,26,27,29,28/E:(6,7)(9,10)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;d1;s2;d5;;;s1d2;s9;s3d10;s4;s10d14;s5d12;s6d7;s8d9;s11s12;;s20;s13;s14;;s15s21;d19s21;s16s20s24;d20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;/rC:3.4944,-2.2621,0;1.7595,-2.2812,0;6.6516,5.1581,0;7.0299,4.2324,0;.5003,1.6662,0;3.5055,-3.2673,0;1.7706,-3.2864,0;-.2322,.9784,0;.9648,-.2906,0;5.0435,4.5064,0;2.6215,-1.7742,0;1.6906,.4013,0;5.6616,5.2992,0;6.4118,3.4396,0;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;5.2874,6.2265,0;6.7901,2.5139,0;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;3.9243,-2.0067,0;1.3241,-2.0354,0;6.959,5.5524,0;7.5252,4.164,0;.3855,2.1528,0;3.9419,-3.5112,0;1.3396,-3.5398,0;-.711,1.1223,0;1.081,-.7769,0;4.5485,4.577,0;4.1769,1.1908,0;4.8237,6.0394,0;5.7511,6.4136,0;5.1003,6.6902,0;7.2529,2.7031,0;6.3272,2.3248,0;6.9792,2.0511,0;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 CHEMBL111886_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111886_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111886_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111886_s0.sdf

Formula	C₂₅H₂₃ClN₂O₂
MW	418.92
InChIKey	VGKRMNPTIYEHKB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	56
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	0
XLogP3	0
XLogP	4.83
logP	4.5881
PSA	52.9
MR	129.2
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.65579
PM7_Total_Energy_ev	-4610.79247
PM7_Electronic_Energy_ev	-40798.46925
PM7_Dipole_Debye	4.2487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.988
PM7_LUMO_Energy_ev	-0.969
PM7_COSMO_Area_square_ang	419.02
PM7_COSMO_Volue_cubic_ang	499.11
PM7_Electron_Affinity_ev	0.969
PM7_Ionization_Energy_ev	8.988
PM7_Energy_Gap_ev	8.019
PM7_Global_Hardness_ev	4.0095
PM7_Global_Softness_ev	0.24940765681506422
PM7_Chemical_Potential_ev	-4.9785
PM7_Electronigativity_ev	4.9785
PM7_Back_Donation_Energy_ev	-1.002375
PM7_Electrophilicity_ev	3.090842031425365
OPENEYE_Name	(3~{R})-7-chloro-3-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)-1-methyl-3~{H}-1,4-benzodiazepin-2-one
SMILES	c1cc(ccc1C2=NC(C(=O)N(c3c2cc(cc3)Cl)C)Cc4cc(ccc4C)C)O
Canonical_SMILES	Clc1ccc2c(c1)C(=N[C@@H](C(=O)N2C)Cc1cc(C)ccc1C)c1ccc(cc1)O
InChI	1/C25H23ClN2O2/c1-15-4-5-16(2)18(12-15)13-22-25(30)28(3)23-11-8-19(26)14-21(23)24(27-22)17-6-9-20(29)10-7-17/h4-12,14,22,29H,13H2,1-3H3
InChI_3D	1S/C25H23ClN2O2/c1-15-4-5-16(2)18(12-15)13-22-25(30)28(3)23-11-8-19(26)14-21(23)24(27-22)17-6-9-20(29)10-7-17/h4-12,14,22,29H,13H2,1-3H3/t22-/m1/s1
AuxInfo	1/0/N:22,23,24,3,4,1,2,8,6,7,5,10,25,9,13,14,11,15,18,17,12,21,16,19,20,30,26,27,29,28/E:(6,7)(9,10)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;d1;s2;d5;;;s1d2;s9;s3d10;s4;s10d14;s5d12;s6d7;s8d9;s11s12;;s20;s13;s14;;s15s21;d19s21;s16s20s24;d20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;/rC:3.4944,-2.2621,0;1.7595,-2.2812,0;6.6516,5.1581,0;7.0299,4.2324,0;.5003,1.6662,0;3.5055,-3.2673,0;1.7706,-3.2864,0;-.2322,.9784,0;.9648,-.2906,0;5.0435,4.5064,0;2.6215,-1.7742,0;1.6906,.4013,0;5.6616,5.2992,0;6.4118,3.4396,0;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;5.2874,6.2265,0;6.7901,2.5139,0;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;3.9243,-2.0067,0;1.3241,-2.0354,0;6.959,5.5524,0;7.5252,4.164,0;.3855,2.1528,0;3.9419,-3.5112,0;1.3396,-3.5398,0;-.711,1.1223,0;1.081,-.7769,0;4.5485,4.577,0;4.1769,1.1908,0;4.8237,6.0394,0;5.7511,6.4136,0;5.1003,6.6902,0;7.2529,2.7031,0;6.3272,2.3248,0;6.9792,2.0511,0;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	CHEMBL111886_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111886_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111886_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111886_s0.sdf