CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01567_t1 (1790)

Formula C₁₆H₁₂ClFN₂O

MW 302.74

InChIKey HRUYWNHFMMAODV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 1

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 0

XLogP3 0

XLogP 3.42

logP 3.1163

PSA 32.67

MR 87.909

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.72495

PM7_Total_Energy_ev -3526.31548

PM7_Electronic_Energy_ev -24640.33447

PM7_Dipole_Debye 2.405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.12

PM7_LUMO_Energy_ev -0.684

PM7_COSMO_Area_square_ang 281.34

PM7_COSMO_Volue_cubic_ang 332.23

PM7_Electron_Affinity_ev 0.684

PM7_Ionization_Energy_ev 9.12

PM7_Energy_Gap_ev 8.436

PM7_Global_Hardness_ev 4.218

PM7_Global_Softness_ev 0.2370791844476055

PM7_Chemical_Potential_ev -4.902

PM7_Electronigativity_ev 4.902

PM7_Back_Donation_Energy_ev -1.0545

PM7_Electrophilicity_ev 2.8484594594594594

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

SMILES c1ccc(c(c1)C2c3cc(ccc3N(C(=O)C=N2)C)Cl)F

Canonical_SMILES Clc1ccc2c(c1)[C@H](N=CC(=O)N2C)c1ccccc1F

InChI 1/C16H12ClFN2O/c1-20-14-7-6-10(17)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)18/h2-9,16H,1H3

InChI_3D 1S/C16H12ClFN2O/c1-20-14-7-6-10(17)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)18/h2-9,16H,1H3/t16-/m1/s1

AuxInfo 1/0/N:16,1,2,3,5,6,4,7,15,12,8,9,11,10,14,13,21,20,17,18,19/rA:33cCCCCCCCCCCCCCCCCNNOFClHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;s8s9;;s14;;s13d15;s10s14s16;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s15;s16;s16;s16;/rC:4.8577,-1.4112,0;4.5078,-2.348,0;4.2258,-.6361,0;.5003,1.6662,0;3.516,-2.5114,0;-.2322,.9784,0;.9648,-.2906,0;3.234,-.7994,0;1.6906,.4013,0;1.4584,1.3796,0;2.874,-1.7379,0;;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;1.8873,-1.9004,0;-.7278,-.6857,0;5.3511,-1.3299,0;4.8254,-2.7342,0;4.4028,-.1684,0;.3855,2.1528,0;3.341,-2.9798,0;-.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;

Duplicates DB01567_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01567_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01567_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01567_t1.sdf

Formula	C₁₆H₁₂ClFN₂O
MW	302.74
InChIKey	HRUYWNHFMMAODV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	1
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	0
XLogP3	0
XLogP	3.42
logP	3.1163
PSA	32.67
MR	87.909
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.72495
PM7_Total_Energy_ev	-3526.31548
PM7_Electronic_Energy_ev	-24640.33447
PM7_Dipole_Debye	2.405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.12
PM7_LUMO_Energy_ev	-0.684
PM7_COSMO_Area_square_ang	281.34
PM7_COSMO_Volue_cubic_ang	332.23
PM7_Electron_Affinity_ev	0.684
PM7_Ionization_Energy_ev	9.12
PM7_Energy_Gap_ev	8.436
PM7_Global_Hardness_ev	4.218
PM7_Global_Softness_ev	0.2370791844476055
PM7_Chemical_Potential_ev	-4.902
PM7_Electronigativity_ev	4.902
PM7_Back_Donation_Energy_ev	-1.0545
PM7_Electrophilicity_ev	2.8484594594594594
OPENEYE_Name	(5~{S})-7-chloro-5-(2-fluorophenyl)-1-methyl-5~{H}-1,4-benzodiazepin-2-one
SMILES	c1ccc(c(c1)C2c3cc(ccc3N(C(=O)C=N2)C)Cl)F
Canonical_SMILES	Clc1ccc2c(c1)[C@H](N=CC(=O)N2C)c1ccccc1F
InChI	1/C16H12ClFN2O/c1-20-14-7-6-10(17)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)18/h2-9,16H,1H3
InChI_3D	1S/C16H12ClFN2O/c1-20-14-7-6-10(17)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)18/h2-9,16H,1H3/t16-/m1/s1
AuxInfo	1/0/N:16,1,2,3,5,6,4,7,15,12,8,9,11,10,14,13,21,20,17,18,19/rA:33cCCCCCCCCCCCCCCCCNNOFClHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;s8s9;;s14;;s13d15;s10s14s16;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s15;s16;s16;s16;/rC:4.8577,-1.4112,0;4.5078,-2.348,0;4.2258,-.6361,0;.5003,1.6662,0;3.516,-2.5114,0;-.2322,.9784,0;.9648,-.2906,0;3.234,-.7994,0;1.6906,.4013,0;1.4584,1.3796,0;2.874,-1.7379,0;;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;1.8873,-1.9004,0;-.7278,-.6857,0;5.3511,-1.3299,0;4.8254,-2.7342,0;4.4028,-.1684,0;.3855,2.1528,0;3.341,-2.9798,0;-.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;
Duplicates	DB01567_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01567_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01567_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01567_t1.sdf