CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00784 (882)

Formula C₁₅H₁₅NO₂

MW 241.29

InChIKey HYYBABOKPJLUIN-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 34

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 2.77

logP 3.8182

PSA 49.33

MR 72.877

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.89316

PM7_Total_Energy_ev -2822.02215

PM7_Electronic_Energy_ev -18623.32574

PM7_Dipole_Debye 0.65632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.27

PM7_LUMO_Energy_ev -0.641

PM7_COSMO_Area_square_ang 271.08

PM7_COSMO_Volue_cubic_ang 293.72

PM7_Electron_Affinity_ev 0.641

PM7_Ionization_Energy_ev 8.27

PM7_Energy_Gap_ev 7.629

PM7_Global_Hardness_ev 3.8145

PM7_Global_Softness_ev 0.26215755669157165

PM7_Chemical_Potential_ev -4.4555

PM7_Electronigativity_ev 4.4555

PM7_Back_Donation_Energy_ev -0.953625

PM7_Electrophilicity_ev 2.602107779525495

OPENEYE_Name 2-(2,3-dimethylanilino)benzoic acid

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

Canonical_SMILES OC(=O)c1ccccc1Nc1cccc(c1C)C

InChI 1/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)

AuxInfo 1/1/N:14,15,1,2,3,5,4,6,7,9,10,8,12,11,13,16,17,18/E:(17,18)/F:14,15,1,2,3,5,4,6,7,9,10,8,12,11,13,16,18,17/rA:33nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;d4;s5;d9;d6s8;d7s10;s8;s9;s10;s11s12;d13;s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s18;/rC:;-.8675,.4975,0;-2.61,4.2656,0;.8675,.4975,0;-2.6071,5.2656,0;-.8675,1.5027,0;-1.7395,3.763,0;.8675,1.5027,0;-1.7425,5.7681,0;-.872,5.2655,0;0,2.0104,0;-.866,4.2604,0;1.735,2.0001,0;-1.7439,6.7681,0;-.0074,5.7681,0;0,3.7604,0;2.5995,1.4976,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;-3.0434,4.0162,0;1.3001,.2469,0;-3.0401,5.5156,0;-1.3012,1.7514,0;-1.7409,3.263,0;-1.2439,6.7689,0;-2.2439,6.7674,0;-1.7447,7.2681,0;.2439,5.3358,0;-.2587,6.2004,0;.4249,6.0194,0;.433,4.0104,0;2.1717,3.2489,0;

Duplicates DB00784

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00784.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00784.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00784.sdf

Formula	C₁₅H₁₅NO₂
MW	241.29
InChIKey	HYYBABOKPJLUIN-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	34
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	2.77
logP	3.8182
PSA	49.33
MR	72.877
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.89316
PM7_Total_Energy_ev	-2822.02215
PM7_Electronic_Energy_ev	-18623.32574
PM7_Dipole_Debye	0.65632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.27
PM7_LUMO_Energy_ev	-0.641
PM7_COSMO_Area_square_ang	271.08
PM7_COSMO_Volue_cubic_ang	293.72
PM7_Electron_Affinity_ev	0.641
PM7_Ionization_Energy_ev	8.27
PM7_Energy_Gap_ev	7.629
PM7_Global_Hardness_ev	3.8145
PM7_Global_Softness_ev	0.26215755669157165
PM7_Chemical_Potential_ev	-4.4555
PM7_Electronigativity_ev	4.4555
PM7_Back_Donation_Energy_ev	-0.953625
PM7_Electrophilicity_ev	2.602107779525495
OPENEYE_Name	2-(2,3-dimethylanilino)benzoic acid
SMILES	c1ccc(c(c1)C(=O)O)Nc2cccc(c2C)C
Canonical_SMILES	OC(=O)c1ccccc1Nc1cccc(c1C)C
InChI	1/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
AuxInfo	1/1/N:14,15,1,2,3,5,4,6,7,9,10,8,12,11,13,16,17,18/E:(17,18)/F:14,15,1,2,3,5,4,6,7,9,10,8,12,11,13,16,18,17/rA:33nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;d4;s5;d9;d6s8;d7s10;s8;s9;s10;s11s12;d13;s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s18;/rC:;-.8675,.4975,0;-2.61,4.2656,0;.8675,.4975,0;-2.6071,5.2656,0;-.8675,1.5027,0;-1.7395,3.763,0;.8675,1.5027,0;-1.7425,5.7681,0;-.872,5.2655,0;0,2.0104,0;-.866,4.2604,0;1.735,2.0001,0;-1.7439,6.7681,0;-.0074,5.7681,0;0,3.7604,0;2.5995,1.4976,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;-3.0434,4.0162,0;1.3001,.2469,0;-3.0401,5.5156,0;-1.3012,1.7514,0;-1.7409,3.263,0;-1.2439,6.7689,0;-2.2439,6.7674,0;-1.7447,7.2681,0;.2439,5.3358,0;-.2587,6.2004,0;.4249,6.0194,0;.433,4.0104,0;2.1717,3.2489,0;
Duplicates	DB00784
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00784.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00784.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00784.sdf