CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09218 (8871)

Formula C₁₃H₁₁ClN₂O₂

MW 262.7

InChIKey CLOMYZFHNHFSIQ-XQMQJMAZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.77

logP 3.5582

PSA 62.22

MR 70.716

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.0221

PM7_Total_Energy_ev -2975.20636

PM7_Electronic_Energy_ev -18680.02806

PM7_Dipole_Debye 4.45519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.69

PM7_LUMO_Energy_ev -1.142

PM7_COSMO_Area_square_ang 267.41

PM7_COSMO_Volue_cubic_ang 289.86

PM7_Electron_Affinity_ev 1.142

PM7_Ionization_Energy_ev 8.69

PM7_Energy_Gap_ev 7.548

PM7_Global_Hardness_ev 3.774

PM7_Global_Softness_ev 0.2649708532061473

PM7_Chemical_Potential_ev -4.916

PM7_Electronigativity_ev 4.916

PM7_Back_Donation_Energy_ev -0.9435

PM7_Electrophilicity_ev 3.201782723900371

OPENEYE_Name 2-(3-chloro-2-methyl-anilino)pyridine-3-carboxylic acid

SMILES c1cc(c(c(c1)Cl)C)Nc2c(cccn2)C(=O)O

Canonical_SMILES OC(=O)c1cccnc1Nc1cccc(c1C)Cl

InChI 1/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)/f/h16-17H

InChI_3D 1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)

AuxInfo 1/1/N:13,1,2,3,5,4,6,8,7,10,9,11,12,18,14,15,16,17/E:(17,18)/F:13,1,2,3,5,4,6,8,7,10,9,11,12,18,14,15,17,16/rA:29nCCCCCCCCCCCCCNNOOClHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4d8;d5s8;d7;s7;s8;d6s11;s9s11;d12;s12;s10;s1;s2;s3;s4;s5;s6;s13;s13;s13;s15;s17;/rC:.8727,4.504,0;-.8675,.4975,0;;.8741,3.504,0;1.744,5.0053,0;-.8675,1.5027,0;.8675,.4975,0;2.6092,3.5014,0;1.7379,3.0001,0;2.6167,4.5065,0;.8675,1.5027,0;1.7328,-.0038,0;3.473,2.9976,0;0,2.0104,0;1.735,2.0001,0;2.5995,.495,0;1.7313,-1.0038,0;3.4834,5.0053,0;.4397,4.754,0;-1.3001,.2469,0;0,-.5,0;.4407,3.2546,0;1.7433,5.5053,0;-1.3012,1.7514,0;3.7249,3.4295,0;3.2211,2.5657,0;3.9049,2.7457,0;2.1673,1.7489,0;2.164,-1.2544,0;

Duplicates DB09218

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09218.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09218.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09218.sdf

Formula	C₁₃H₁₁ClN₂O₂
MW	262.7
InChIKey	CLOMYZFHNHFSIQ-XQMQJMAZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.77
logP	3.5582
PSA	62.22
MR	70.716
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.0221
PM7_Total_Energy_ev	-2975.20636
PM7_Electronic_Energy_ev	-18680.02806
PM7_Dipole_Debye	4.45519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.69
PM7_LUMO_Energy_ev	-1.142
PM7_COSMO_Area_square_ang	267.41
PM7_COSMO_Volue_cubic_ang	289.86
PM7_Electron_Affinity_ev	1.142
PM7_Ionization_Energy_ev	8.69
PM7_Energy_Gap_ev	7.548
PM7_Global_Hardness_ev	3.774
PM7_Global_Softness_ev	0.2649708532061473
PM7_Chemical_Potential_ev	-4.916
PM7_Electronigativity_ev	4.916
PM7_Back_Donation_Energy_ev	-0.9435
PM7_Electrophilicity_ev	3.201782723900371
OPENEYE_Name	2-(3-chloro-2-methyl-anilino)pyridine-3-carboxylic acid
SMILES	c1cc(c(c(c1)Cl)C)Nc2c(cccn2)C(=O)O
Canonical_SMILES	OC(=O)c1cccnc1Nc1cccc(c1C)Cl
InChI	1/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)/f/h16-17H
InChI_3D	1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)
AuxInfo	1/1/N:13,1,2,3,5,4,6,8,7,10,9,11,12,18,14,15,16,17/E:(17,18)/F:13,1,2,3,5,4,6,8,7,10,9,11,12,18,14,15,17,16/rA:29nCCCCCCCCCCCCCNNOOClHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4d8;d5s8;d7;s7;s8;d6s11;s9s11;d12;s12;s10;s1;s2;s3;s4;s5;s6;s13;s13;s13;s15;s17;/rC:.8727,4.504,0;-.8675,.4975,0;;.8741,3.504,0;1.744,5.0053,0;-.8675,1.5027,0;.8675,.4975,0;2.6092,3.5014,0;1.7379,3.0001,0;2.6167,4.5065,0;.8675,1.5027,0;1.7328,-.0038,0;3.473,2.9976,0;0,2.0104,0;1.735,2.0001,0;2.5995,.495,0;1.7313,-1.0038,0;3.4834,5.0053,0;.4397,4.754,0;-1.3001,.2469,0;0,-.5,0;.4407,3.2546,0;1.7433,5.5053,0;-1.3012,1.7514,0;3.7249,3.4295,0;3.2211,2.5657,0;3.9049,2.7457,0;2.1673,1.7489,0;2.164,-1.2544,0;
Duplicates	DB09218
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09218.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09218.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09218.sdf