CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09216 (8869)

Formula C₁₄H₁₂ClNO₂

MW 261.71

InChIKey YEZNLOUZAIOMLT-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 4.1632

PSA 49.33

MR 72.921

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.63402

PM7_Total_Energy_ev -2925.46621

PM7_Electronic_Energy_ev -18566.21722

PM7_Dipole_Debye 2.90876

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.559

PM7_LUMO_Energy_ev -0.836

PM7_COSMO_Area_square_ang 270.78

PM7_COSMO_Volue_cubic_ang 294.54

PM7_Electron_Affinity_ev 0.836

PM7_Ionization_Energy_ev 8.559

PM7_Energy_Gap_ev 7.723

PM7_Global_Hardness_ev 3.8615

PM7_Global_Softness_ev 0.25896672277612326

PM7_Chemical_Potential_ev -4.6975

PM7_Electronigativity_ev 4.6975

PM7_Back_Donation_Energy_ev -0.965375

PM7_Electrophilicity_ev 2.857245403340671

OPENEYE_Name 2-(3-chloro-2-methyl-anilino)benzoic acid

SMILES c1ccc(c(c1)C(=O)O)Nc2cccc(c2C)Cl

Canonical_SMILES OC(=O)c1ccccc1Nc1cccc(c1C)Cl

InChI 1/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18)

AuxInfo 1/1/N:14,1,2,3,4,7,5,6,9,8,12,11,10,13,18,15,16,17/E:(17,18)/F:14,1,2,3,4,7,5,6,9,8,12,11,10,13,18,15,17,16/rA:30nCCCCCCCCCCCCCCNOOClHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;;d5s8;s6d9;d7s9;s8;s9;s10s11;d13;s13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s17;/rC:;-.8675,.4975,0;-2.601,4.2579,0;.8675,.4975,0;-.8675,1.5027,0;-1.7328,3.7616,0;-2.6025,5.2631,0;.8675,1.5027,0;-.8675,5.2656,0;0,2.0104,0;-.866,4.2604,0;-1.7357,5.772,0;1.735,2.0001,0;-.0007,5.7643,0;0,3.7604,0;2.5995,1.4976,0;1.7379,3.0001,0;-1.7372,6.772,0;0,-.5,0;-1.3001,.2469,0;-3.0333,4.0066,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.7321,3.2616,0;-3.0366,5.5112,0;-.2501,6.1977,0;.2486,5.3309,0;.4327,6.0137,0;.433,4.0104,0;2.1717,3.2489,0;

Duplicates DB09216

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09216.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09216.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09216.sdf

Formula	C₁₄H₁₂ClNO₂
MW	261.71
InChIKey	YEZNLOUZAIOMLT-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	4.1632
PSA	49.33
MR	72.921
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.63402
PM7_Total_Energy_ev	-2925.46621
PM7_Electronic_Energy_ev	-18566.21722
PM7_Dipole_Debye	2.90876
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.559
PM7_LUMO_Energy_ev	-0.836
PM7_COSMO_Area_square_ang	270.78
PM7_COSMO_Volue_cubic_ang	294.54
PM7_Electron_Affinity_ev	0.836
PM7_Ionization_Energy_ev	8.559
PM7_Energy_Gap_ev	7.723
PM7_Global_Hardness_ev	3.8615
PM7_Global_Softness_ev	0.25896672277612326
PM7_Chemical_Potential_ev	-4.6975
PM7_Electronigativity_ev	4.6975
PM7_Back_Donation_Energy_ev	-0.965375
PM7_Electrophilicity_ev	2.857245403340671
OPENEYE_Name	2-(3-chloro-2-methyl-anilino)benzoic acid
SMILES	c1ccc(c(c1)C(=O)O)Nc2cccc(c2C)Cl
Canonical_SMILES	OC(=O)c1ccccc1Nc1cccc(c1C)Cl
InChI	1/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18)
AuxInfo	1/1/N:14,1,2,3,4,7,5,6,9,8,12,11,10,13,18,15,16,17/E:(17,18)/F:14,1,2,3,4,7,5,6,9,8,12,11,10,13,18,15,17,16/rA:30nCCCCCCCCCCCCCCNOOClHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;;d5s8;s6d9;d7s9;s8;s9;s10s11;d13;s13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s17;/rC:;-.8675,.4975,0;-2.601,4.2579,0;.8675,.4975,0;-.8675,1.5027,0;-1.7328,3.7616,0;-2.6025,5.2631,0;.8675,1.5027,0;-.8675,5.2656,0;0,2.0104,0;-.866,4.2604,0;-1.7357,5.772,0;1.735,2.0001,0;-.0007,5.7643,0;0,3.7604,0;2.5995,1.4976,0;1.7379,3.0001,0;-1.7372,6.772,0;0,-.5,0;-1.3001,.2469,0;-3.0333,4.0066,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.7321,3.2616,0;-3.0366,5.5112,0;-.2501,6.1977,0;.2486,5.3309,0;.4327,6.0137,0;.433,4.0104,0;2.1717,3.2489,0;
Duplicates	DB09216
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09216.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09216.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09216.sdf