CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00231_s0_t0 (175)

Formula C₁₆H₁₃ClN₂O₂

MW 300.74

InChIKey SEQDDYPDSLOBDC-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 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 1.9728

PSA 52.9

MR 89.1128

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.74008

PM7_Total_Energy_ev -3369.72212

PM7_Electronic_Energy_ev -23794.48346

PM7_Dipole_Debye 4.53171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.384

PM7_LUMO_Energy_ev -1.158

PM7_COSMO_Area_square_ang 297.87

PM7_COSMO_Volue_cubic_ang 336.08

PM7_Electron_Affinity_ev 1.158

PM7_Ionization_Energy_ev 9.384

PM7_Energy_Gap_ev 8.226

PM7_Global_Hardness_ev 4.113

PM7_Global_Softness_ev 0.24313153415998054

PM7_Chemical_Potential_ev -5.271

PM7_Electronigativity_ev 5.271

PM7_Back_Donation_Energy_ev -1.02825

PM7_Electrophilicity_ev 3.377515317286652

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

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

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

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

InChI_3D 1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3/t15-/m0/s1

AuxInfo 1/0/N:16,1,2,3,4,5,7,6,8,9,12,10,11,13,15,14,21,17,18,20,19/E:(3,4)(5,6)/rA:34cCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9s10;;s14;;d13s15;s11s14s16;d14;s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s16;s20;/rC:2.6436,-3.7845,0;1.7707,-3.2966,0;3.5056,-3.2774,0;1.7596,-2.2914,0;3.4945,-2.2723,0;.5003,1.6662,0;-.2322,.9784,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;1.6379,3.0716,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;4.3395,2.1925,0;-.7278,-.6857,0;2.6491,-4.2844,0;1.3408,-3.5519,0;3.941,-3.5233,0;1.3232,-2.0475,0;3.9255,-2.0188,0;.3855,2.1528,0;-.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;4.8347,2.1234,0;

Duplicates DB00231_s0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00231_s0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00231_s0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00231_s0_t0.sdf

Formula	C₁₆H₁₃ClN₂O₂
MW	300.74
InChIKey	SEQDDYPDSLOBDC-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	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	1.9728
PSA	52.9
MR	89.1128
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.74008
PM7_Total_Energy_ev	-3369.72212
PM7_Electronic_Energy_ev	-23794.48346
PM7_Dipole_Debye	4.53171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.384
PM7_LUMO_Energy_ev	-1.158
PM7_COSMO_Area_square_ang	297.87
PM7_COSMO_Volue_cubic_ang	336.08
PM7_Electron_Affinity_ev	1.158
PM7_Ionization_Energy_ev	9.384
PM7_Energy_Gap_ev	8.226
PM7_Global_Hardness_ev	4.113
PM7_Global_Softness_ev	0.24313153415998054
PM7_Chemical_Potential_ev	-5.271
PM7_Electronigativity_ev	5.271
PM7_Back_Donation_Energy_ev	-1.02825
PM7_Electrophilicity_ev	3.377515317286652
OPENEYE_Name	(3~{S})-7-chloro-3-hydroxy-1-methyl-5-phenyl-3~{H}-1,4-benzodiazepin-2-one
SMILES	c1ccc(cc1)C2=NC(C(=O)N(c3c2cc(cc3)Cl)C)O
Canonical_SMILES	Clc1ccc2c(c1)C(=N[C@H](C(=O)N2C)O)c1ccccc1
InChI	1/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3
InChI_3D	1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3/t15-/m0/s1
AuxInfo	1/0/N:16,1,2,3,4,5,7,6,8,9,12,10,11,13,15,14,21,17,18,20,19/E:(3,4)(5,6)/rA:34cCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9s10;;s14;;d13s15;s11s14s16;d14;s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s16;s20;/rC:2.6436,-3.7845,0;1.7707,-3.2966,0;3.5056,-3.2774,0;1.7596,-2.2914,0;3.4945,-2.2723,0;.5003,1.6662,0;-.2322,.9784,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;1.6379,3.0716,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;4.3395,2.1925,0;-.7278,-.6857,0;2.6491,-4.2844,0;1.3408,-3.5519,0;3.941,-3.5233,0;1.3232,-2.0475,0;3.9255,-2.0188,0;.3855,2.1528,0;-.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;4.8347,2.1234,0;
Duplicates	DB00231_s0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00231_s0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00231_s0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00231_s0_t0.sdf