CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111019_t1 (11944)

Formula C₁₆H₁₃ClN₂O₂

MW 300.74

InChIKey JBADSQYFYOPSJE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

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 2.4

logP 2.6828

PSA 52.9

MR 89.974

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.50725

PM7_Total_Energy_ev -3369.55252

PM7_Electronic_Energy_ev -23943.47894

PM7_Dipole_Debye 1.86847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.187

PM7_LUMO_Energy_ev -0.785

PM7_COSMO_Area_square_ang 287.09

PM7_COSMO_Volue_cubic_ang 335.14

PM7_Electron_Affinity_ev 0.785

PM7_Ionization_Energy_ev 9.187

PM7_Energy_Gap_ev 8.402

PM7_Global_Hardness_ev 4.201

PM7_Global_Softness_ev 0.23803856224708403

PM7_Chemical_Potential_ev -4.986

PM7_Electronigativity_ev 4.986

PM7_Back_Donation_Energy_ev -1.05025

PM7_Electrophilicity_ev 2.9588426565103547

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

SMILES c1cc(ccc1C2c3cc(ccc3N(C(=O)C=N2)C)Cl)O

Canonical_SMILES Oc1ccc(cc1)[C@H]1N=CC(=O)N(c2c1cc(Cl)cc2)C

InChI 1/C16H13ClN2O2/c1-19-14-7-4-11(17)8-13(14)16(18-9-15(19)21)10-2-5-12(20)6-3-10/h2-9,16,20H,1H3

InChI_3D 1S/C16H13ClN2O2/c1-19-14-7-4-11(17)8-13(14)16(18-9-15(19)21)10-2-5-12(20)6-3-10/h2-9,16,20H,1H3/t16-/m1/s1

AuxInfo 1/0/N:16,1,2,6,4,5,3,7,15,8,12,11,9,10,14,13,21,17,18,20,19/E:(2,3)(5,6)/rA:34cCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s7;s3d9;s4d5;s6d7;s8s9;;s14;;s13d15;s10s14s16;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s15;s16;s16;s16;s20;/rC:4.2208,-.637,0;2.8759,-1.7331,0;.5003,1.6662,0;4.8558,-1.4161,0;3.511,-2.5123,0;-.2322,.9784,0;.9648,-.2906,0;3.234,-.7994,0;1.6906,.4013,0;1.4584,1.3796,0;4.5042,-2.3577,0;;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;1.6379,3.0716,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;5.136,-3.1329,0;-.7278,-.6857,0;4.3978,-.1693,0;2.3822,-1.8122,0;.3855,2.1528,0;5.3492,-1.3349,0;3.3319,-2.9791,0;-.711,1.1223,0;1.081,-.7769,0;2.2949,-.4187,0;4.211,1.5199,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;5.6296,-3.0531,0;

Duplicates CHEMBL111019_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111019_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111019_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111019_t1.sdf

Formula	C₁₆H₁₃ClN₂O₂
MW	300.74
InChIKey	JBADSQYFYOPSJE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
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	2.4
logP	2.6828
PSA	52.9
MR	89.974
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.50725
PM7_Total_Energy_ev	-3369.55252
PM7_Electronic_Energy_ev	-23943.47894
PM7_Dipole_Debye	1.86847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.187
PM7_LUMO_Energy_ev	-0.785
PM7_COSMO_Area_square_ang	287.09
PM7_COSMO_Volue_cubic_ang	335.14
PM7_Electron_Affinity_ev	0.785
PM7_Ionization_Energy_ev	9.187
PM7_Energy_Gap_ev	8.402
PM7_Global_Hardness_ev	4.201
PM7_Global_Softness_ev	0.23803856224708403
PM7_Chemical_Potential_ev	-4.986
PM7_Electronigativity_ev	4.986
PM7_Back_Donation_Energy_ev	-1.05025
PM7_Electrophilicity_ev	2.9588426565103547
OPENEYE_Name	(5~{R})-7-chloro-5-(4-hydroxyphenyl)-1-methyl-5~{H}-1,4-benzodiazepin-2-one
SMILES	c1cc(ccc1C2c3cc(ccc3N(C(=O)C=N2)C)Cl)O
Canonical_SMILES	Oc1ccc(cc1)[C@H]1N=CC(=O)N(c2c1cc(Cl)cc2)C
InChI	1/C16H13ClN2O2/c1-19-14-7-4-11(17)8-13(14)16(18-9-15(19)21)10-2-5-12(20)6-3-10/h2-9,16,20H,1H3
InChI_3D	1S/C16H13ClN2O2/c1-19-14-7-4-11(17)8-13(14)16(18-9-15(19)21)10-2-5-12(20)6-3-10/h2-9,16,20H,1H3/t16-/m1/s1
AuxInfo	1/0/N:16,1,2,6,4,5,3,7,15,8,12,11,9,10,14,13,21,17,18,20,19/E:(2,3)(5,6)/rA:34cCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s7;s3d9;s4d5;s6d7;s8s9;;s14;;s13d15;s10s14s16;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s15;s16;s16;s16;s20;/rC:4.2208,-.637,0;2.8759,-1.7331,0;.5003,1.6662,0;4.8558,-1.4161,0;3.511,-2.5123,0;-.2322,.9784,0;.9648,-.2906,0;3.234,-.7994,0;1.6906,.4013,0;1.4584,1.3796,0;4.5042,-2.3577,0;;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;1.6379,3.0716,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;5.136,-3.1329,0;-.7278,-.6857,0;4.3978,-.1693,0;2.3822,-1.8122,0;.3855,2.1528,0;5.3492,-1.3349,0;3.3319,-2.9791,0;-.711,1.1223,0;1.081,-.7769,0;2.2949,-.4187,0;4.211,1.5199,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;5.6296,-3.0531,0;
Duplicates	CHEMBL111019_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111019_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111019_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111019_t1.sdf