CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00939 (1101)

Formula C₁₄H₁₁Cl₂NO₂

MW 296.15

InChIKey SBDNJUWAMKYJOX-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

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 3.71

logP 4.8166

PSA 49.33

MR 77.931

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.32221

PM7_Total_Energy_ev -3178.96734

PM7_Electronic_Energy_ev -20639.31019

PM7_Dipole_Debye 2.33013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.648

PM7_LUMO_Energy_ev -0.821

PM7_COSMO_Area_square_ang 281.2

PM7_COSMO_Volue_cubic_ang 316.12

PM7_Electron_Affinity_ev 0.821

PM7_Ionization_Energy_ev 8.648

PM7_Energy_Gap_ev 7.827

PM7_Global_Hardness_ev 3.9135

PM7_Global_Softness_ev 0.25552574421873003

PM7_Chemical_Potential_ev -4.7345

PM7_Electronigativity_ev 4.7345

PM7_Back_Donation_Energy_ev -0.978375

PM7_Electrophilicity_ev 2.8638674140794684

OPENEYE_Name 2-(2,6-dichloro-3-methyl-anilino)benzoic acid

SMILES c1ccc(c(c1)C(=O)O)Nc2c(ccc(c2Cl)C)Cl

Canonical_SMILES OC(=O)c1ccccc1Nc1c(Cl)ccc(c1Cl)C

InChI 1/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)

AuxInfo 1/1/N:14,1,2,3,5,4,6,8,7,11,9,12,10,13,18,19,15,16,17/E:(18,19)/F:14,1,2,3,5,4,6,8,7,11,9,12,10,13,18,19,15,17,16/rA:30nCCCCCCCCCCCCCCNOOClClHHHHHHHHHHH/rB:d1;s1;;s2;d4;d3;s4;d5s7;;s6d10;d8s10;s7;s8;s9s10;d13;s13;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.607,5.2552,0;-.8675,1.5027,0;-2.6011,4.2552,0;.8675,1.5027,0;-1.738,5.7604,0;0,2.0104,0;-.866,4.2604,0;-1.7351,3.7552,0;-.8631,5.2655,0;1.735,2.0001,0;-1.7439,6.7604,0;0,3.7604,0;2.5995,1.4976,0;1.7379,3.0001,0;-1.7336,2.7552,0;.0015,5.7681,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0411,5.5033,0;-1.3012,1.7514,0;-3.0334,4.0039,0;-2.2438,6.7574,0;-1.2439,6.7633,0;-1.7468,7.2604,0;.433,4.0104,0;2.1717,3.2489,0;

Duplicates DB00939

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00939.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00939.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00939.sdf

Formula	C₁₄H₁₁Cl₂NO₂
MW	296.15
InChIKey	SBDNJUWAMKYJOX-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
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	3.71
logP	4.8166
PSA	49.33
MR	77.931
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.32221
PM7_Total_Energy_ev	-3178.96734
PM7_Electronic_Energy_ev	-20639.31019
PM7_Dipole_Debye	2.33013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.648
PM7_LUMO_Energy_ev	-0.821
PM7_COSMO_Area_square_ang	281.2
PM7_COSMO_Volue_cubic_ang	316.12
PM7_Electron_Affinity_ev	0.821
PM7_Ionization_Energy_ev	8.648
PM7_Energy_Gap_ev	7.827
PM7_Global_Hardness_ev	3.9135
PM7_Global_Softness_ev	0.25552574421873003
PM7_Chemical_Potential_ev	-4.7345
PM7_Electronigativity_ev	4.7345
PM7_Back_Donation_Energy_ev	-0.978375
PM7_Electrophilicity_ev	2.8638674140794684
OPENEYE_Name	2-(2,6-dichloro-3-methyl-anilino)benzoic acid
SMILES	c1ccc(c(c1)C(=O)O)Nc2c(ccc(c2Cl)C)Cl
Canonical_SMILES	OC(=O)c1ccccc1Nc1c(Cl)ccc(c1Cl)C
InChI	1/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)
AuxInfo	1/1/N:14,1,2,3,5,4,6,8,7,11,9,12,10,13,18,19,15,16,17/E:(18,19)/F:14,1,2,3,5,4,6,8,7,11,9,12,10,13,18,19,15,17,16/rA:30nCCCCCCCCCCCCCCNOOClClHHHHHHHHHHH/rB:d1;s1;;s2;d4;d3;s4;d5s7;;s6d10;d8s10;s7;s8;s9s10;d13;s13;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.607,5.2552,0;-.8675,1.5027,0;-2.6011,4.2552,0;.8675,1.5027,0;-1.738,5.7604,0;0,2.0104,0;-.866,4.2604,0;-1.7351,3.7552,0;-.8631,5.2655,0;1.735,2.0001,0;-1.7439,6.7604,0;0,3.7604,0;2.5995,1.4976,0;1.7379,3.0001,0;-1.7336,2.7552,0;.0015,5.7681,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0411,5.5033,0;-1.3012,1.7514,0;-3.0334,4.0039,0;-2.2438,6.7574,0;-1.2439,6.7633,0;-1.7468,7.2604,0;.433,4.0104,0;2.1717,3.2489,0;
Duplicates	DB00939
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00939.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00939.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00939.sdf