CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01567_t0 (1789)

Formula C₁₆H₁₂ClFN₂O

MW 302.74

InChIKey ROYOYTLGDLIGBX-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 0

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 3.35

logP 2.7935

PSA 32.67

MR 87.909

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.36394

PM7_Total_Energy_ev -3526.68542

PM7_Electronic_Energy_ev -24194.85774

PM7_Dipole_Debye 2.70241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.177

PM7_LUMO_Energy_ev -0.965

PM7_COSMO_Area_square_ang 290.57

PM7_COSMO_Volue_cubic_ang 332.84

PM7_Electron_Affinity_ev 0.965

PM7_Ionization_Energy_ev 9.177

PM7_Energy_Gap_ev 8.212

PM7_Global_Hardness_ev 4.106

PM7_Global_Softness_ev 0.24354603019970775

PM7_Chemical_Potential_ev -5.071

PM7_Electronigativity_ev 5.071

PM7_Back_Donation_Energy_ev -1.0265

PM7_Electrophilicity_ev 3.1313980759863616

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

SMILES c1ccc(c(c1)C2=NCC(=O)N(c3c2cc(cc3)Cl)C)F

Canonical_SMILES Clc1ccc2c(c1)C(=NCC(=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/h2-8H,9H2,1H3

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/h2-8H,9H2,1H3

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:33nCCCCCCCCCCCCCCCCNNOFClHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;s8s9;;s14;;d13s15;s10s14s16;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s16;/rC:1.766,-3.2838,0;2.6346,-3.7793,0;1.755,-2.2838,0;.5003,1.6662,0;3.5011,-3.2697,0;-.2322,.9784,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;3.4989,-2.2646,0;;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;4.3608,-1.7576,0;-.7278,-.6857,0;1.335,-3.5372,0;2.6379,-4.2793,0;1.3196,-2.0379,0;.3855,2.1528,0;3.9353,-3.5175,0;-.711,1.1223,0;1.081,-.7769,0;4.032,1.7982,0;4.1769,1.1908,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;

Duplicates DB01567_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01567_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01567_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01567_t0.sdf

Formula	C₁₆H₁₂ClFN₂O
MW	302.74
InChIKey	ROYOYTLGDLIGBX-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	0
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	3.35
logP	2.7935
PSA	32.67
MR	87.909
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.36394
PM7_Total_Energy_ev	-3526.68542
PM7_Electronic_Energy_ev	-24194.85774
PM7_Dipole_Debye	2.70241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.177
PM7_LUMO_Energy_ev	-0.965
PM7_COSMO_Area_square_ang	290.57
PM7_COSMO_Volue_cubic_ang	332.84
PM7_Electron_Affinity_ev	0.965
PM7_Ionization_Energy_ev	9.177
PM7_Energy_Gap_ev	8.212
PM7_Global_Hardness_ev	4.106
PM7_Global_Softness_ev	0.24354603019970775
PM7_Chemical_Potential_ev	-5.071
PM7_Electronigativity_ev	5.071
PM7_Back_Donation_Energy_ev	-1.0265
PM7_Electrophilicity_ev	3.1313980759863616
OPENEYE_Name	7-chloro-5-(2-fluorophenyl)-1-methyl-3~{H}-1,4-benzodiazepin-2-one
SMILES	c1ccc(c(c1)C2=NCC(=O)N(c3c2cc(cc3)Cl)C)F
Canonical_SMILES	Clc1ccc2c(c1)C(=NCC(=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/h2-8H,9H2,1H3
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/h2-8H,9H2,1H3
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:33nCCCCCCCCCCCCCCCCNNOFClHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;s8s9;;s14;;d13s15;s10s14s16;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s16;/rC:1.766,-3.2838,0;2.6346,-3.7793,0;1.755,-2.2838,0;.5003,1.6662,0;3.5011,-3.2697,0;-.2322,.9784,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;3.4989,-2.2646,0;;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;4.3608,-1.7576,0;-.7278,-.6857,0;1.335,-3.5372,0;2.6379,-4.2793,0;1.3196,-2.0379,0;.3855,2.1528,0;3.9353,-3.5175,0;-.711,1.1223,0;1.081,-.7769,0;4.032,1.7982,0;4.1769,1.1908,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;
Duplicates	DB01567_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01567_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01567_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01567_t0.sdf