CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08748 (8375)

Formula C₉H₁₁NO₂

MW 165.19

InChIKey YDIYEOMDOWUDTJ-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 1.4508

PSA 40.54

MR 47.6083

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.47588

PM7_Total_Energy_ev -2030.75522

PM7_Electronic_Energy_ev -10589.56405

PM7_Dipole_Debye 5.61151

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.32

PM7_LUMO_Energy_ev -0.098

PM7_COSMO_Area_square_ang 200.37

PM7_COSMO_Volue_cubic_ang 203.49

PM7_Electron_Affinity_ev 0.098

PM7_Ionization_Energy_ev 8.32

PM7_Energy_Gap_ev 8.222

PM7_Global_Hardness_ev 4.111

PM7_Global_Softness_ev 0.24324981756263683

PM7_Chemical_Potential_ev -4.209

PM7_Electronigativity_ev 4.209

PM7_Back_Donation_Energy_ev -1.02775

PM7_Electrophilicity_ev 2.154668085623936

OPENEYE_Name 4-(dimethylamino)benzoic acid

SMILES c1cc(ccc1C(=O)O)N(C)C

Canonical_SMILES CN(c1ccc(cc1)C(=O)O)C

InChI 1/C9H11NO2/c1-10(2)8-5-3-7(4-6-8)9(11)12/h3-6H,1-2H3,(H,11,12)/f/h11H

InChI_3D 1S/C9H11NO2/c1-10(2)8-5-3-7(4-6-8)9(11)12/h3-6H,1-2H3,(H,11,12)

AuxInfo 1/1/N:8,9,1,2,3,4,5,6,7,10,11,12/E:(1,2)(3,4)(5,6)(11,12)/F:8,9,1,2,3,4,5,6,7,10,12,11/E:(1,2)(3,4)(5,6)/rA:23nCCCCCCCCCNOOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s6s8s9;d7;s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,3.5104,0;.866,3.5104,0;0,3.0104,0;-.866,-1.5,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.616,3.9434,0;1.116,3.0774,0;1.299,3.7604,0;.866,-2,0;

Duplicates DB08748

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08748.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08748.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08748.sdf

Formula	C₉H₁₁NO₂
MW	165.19
InChIKey	YDIYEOMDOWUDTJ-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	1.4508
PSA	40.54
MR	47.6083
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.47588
PM7_Total_Energy_ev	-2030.75522
PM7_Electronic_Energy_ev	-10589.56405
PM7_Dipole_Debye	5.61151
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.32
PM7_LUMO_Energy_ev	-0.098
PM7_COSMO_Area_square_ang	200.37
PM7_COSMO_Volue_cubic_ang	203.49
PM7_Electron_Affinity_ev	0.098
PM7_Ionization_Energy_ev	8.32
PM7_Energy_Gap_ev	8.222
PM7_Global_Hardness_ev	4.111
PM7_Global_Softness_ev	0.24324981756263683
PM7_Chemical_Potential_ev	-4.209
PM7_Electronigativity_ev	4.209
PM7_Back_Donation_Energy_ev	-1.02775
PM7_Electrophilicity_ev	2.154668085623936
OPENEYE_Name	4-(dimethylamino)benzoic acid
SMILES	c1cc(ccc1C(=O)O)N(C)C
Canonical_SMILES	CN(c1ccc(cc1)C(=O)O)C
InChI	1/C9H11NO2/c1-10(2)8-5-3-7(4-6-8)9(11)12/h3-6H,1-2H3,(H,11,12)/f/h11H
InChI_3D	1S/C9H11NO2/c1-10(2)8-5-3-7(4-6-8)9(11)12/h3-6H,1-2H3,(H,11,12)
AuxInfo	1/1/N:8,9,1,2,3,4,5,6,7,10,11,12/E:(1,2)(3,4)(5,6)(11,12)/F:8,9,1,2,3,4,5,6,7,10,12,11/E:(1,2)(3,4)(5,6)/rA:23nCCCCCCCCCNOOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s6s8s9;d7;s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,3.5104,0;.866,3.5104,0;0,3.0104,0;-.866,-1.5,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.616,3.9434,0;1.116,3.0774,0;1.299,3.7604,0;.866,-2,0;
Duplicates	DB08748
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08748.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08748.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08748.sdf