CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00586 (642)

Formula C₁₄H₁₁Cl₂NO₂

MW 296.15

InChIKey DCOPUUMXTXDBNB-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 5

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 3.16

logP 4.4371

PSA 49.33

MR 77.5505

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.03915

PM7_Total_Energy_ev -3178.78067

PM7_Electronic_Energy_ev -20792.50609

PM7_Dipole_Debye 0.73122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.534

PM7_LUMO_Energy_ev -0.541

PM7_COSMO_Area_square_ang 281.81

PM7_COSMO_Volue_cubic_ang 323.73

PM7_Electron_Affinity_ev 0.541

PM7_Ionization_Energy_ev 8.534

PM7_Energy_Gap_ev 7.993

PM7_Global_Hardness_ev 3.9965

PM7_Global_Softness_ev 0.25021894157387714

PM7_Chemical_Potential_ev -4.5375

PM7_Electronigativity_ev 4.5375

PM7_Back_Donation_Energy_ev -0.999125

PM7_Electrophilicity_ev 2.575867165019392

OPENEYE_Name 2-[2-(2,6-dichloroanilino)phenyl]acetic acid

SMILES c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl

Canonical_SMILES OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl

InChI 1/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)/f/h18H

InChI_3D 1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)

AuxInfo 1/1/N:1,2,3,4,6,7,5,14,8,11,12,9,13,10,18,19,15,16,17/E:(5,6)(10,11)(15,16)(18,19)/F:1,2,3,4,6,7,5,14,8,11,12,9,13,10,18,19,15,17,16/E:(5,6)(10,11)(15,16)/rA:30nCCCCCCCCCCCCCCNOOClClHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;;s6d10;d7s10;;s8s13;s9s10;d13;s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s17;/rC:;-.8675,.4975,0;-2.607,5.2552,0;.8675,.4975,0;-.8675,1.5027,0;-2.6011,4.2552,0;-1.738,5.7604,0;.8675,1.5027,0;0,2.0104,0;-.866,4.2604,0;-1.7351,3.7552,0;-.8631,5.2655,0;2.6025,2.4976,0;1.735,2.0001,0;0,3.7604,0;3.467,1.995,0;2.6054,3.4976,0;-1.7336,2.7552,0;.0015,5.7681,0;0,-.5,0;-1.3001,.2469,0;-3.0411,5.5033,0;1.3001,.2469,0;-1.3012,1.7514,0;-3.0334,4.0039,0;-1.7409,6.2604,0;1.4863,2.4339,0;1.9837,1.5664,0;.433,4.0104,0;3.0392,3.7463,0;

Duplicates DB00586

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00586.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00586.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00586.sdf

Formula	C₁₄H₁₁Cl₂NO₂
MW	296.15
InChIKey	DCOPUUMXTXDBNB-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	5
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	3.16
logP	4.4371
PSA	49.33
MR	77.5505
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.03915
PM7_Total_Energy_ev	-3178.78067
PM7_Electronic_Energy_ev	-20792.50609
PM7_Dipole_Debye	0.73122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.534
PM7_LUMO_Energy_ev	-0.541
PM7_COSMO_Area_square_ang	281.81
PM7_COSMO_Volue_cubic_ang	323.73
PM7_Electron_Affinity_ev	0.541
PM7_Ionization_Energy_ev	8.534
PM7_Energy_Gap_ev	7.993
PM7_Global_Hardness_ev	3.9965
PM7_Global_Softness_ev	0.25021894157387714
PM7_Chemical_Potential_ev	-4.5375
PM7_Electronigativity_ev	4.5375
PM7_Back_Donation_Energy_ev	-0.999125
PM7_Electrophilicity_ev	2.575867165019392
OPENEYE_Name	2-[2-(2,6-dichloroanilino)phenyl]acetic acid
SMILES	c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl
Canonical_SMILES	OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChI	1/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)/f/h18H
InChI_3D	1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
AuxInfo	1/1/N:1,2,3,4,6,7,5,14,8,11,12,9,13,10,18,19,15,16,17/E:(5,6)(10,11)(15,16)(18,19)/F:1,2,3,4,6,7,5,14,8,11,12,9,13,10,18,19,15,17,16/E:(5,6)(10,11)(15,16)/rA:30nCCCCCCCCCCCCCCNOOClClHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;;s6d10;d7s10;;s8s13;s9s10;d13;s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s17;/rC:;-.8675,.4975,0;-2.607,5.2552,0;.8675,.4975,0;-.8675,1.5027,0;-2.6011,4.2552,0;-1.738,5.7604,0;.8675,1.5027,0;0,2.0104,0;-.866,4.2604,0;-1.7351,3.7552,0;-.8631,5.2655,0;2.6025,2.4976,0;1.735,2.0001,0;0,3.7604,0;3.467,1.995,0;2.6054,3.4976,0;-1.7336,2.7552,0;.0015,5.7681,0;0,-.5,0;-1.3001,.2469,0;-3.0411,5.5033,0;1.3001,.2469,0;-1.3012,1.7514,0;-3.0334,4.0039,0;-1.7409,6.2604,0;1.4863,2.4339,0;1.9837,1.5664,0;.433,4.0104,0;3.0392,3.7463,0;
Duplicates	DB00586
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00586.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00586.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00586.sdf