CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13244_p7 (10973)

Formula C₈H₉NO₂

MW 151.16

InChIKey QCTBMLYLENLHLA-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.96

logP 0.1267

PSA 64.94

MR 42.3324

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.83787

PM7_Total_Energy_ev -1878.30321

PM7_Electronic_Energy_ev -9117.09124

PM7_Dipole_Debye 27.30354

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.72

PM7_LUMO_Energy_ev -1.467

PM7_COSMO_Area_square_ang 184.12

PM7_COSMO_Volue_cubic_ang 183.5

PM7_Electron_Affinity_ev 1.467

PM7_Ionization_Energy_ev 7.72

PM7_Energy_Gap_ev 6.253

PM7_Global_Hardness_ev 3.1265

PM7_Global_Softness_ev 0.31984647369262753

PM7_Chemical_Potential_ev -4.5935

PM7_Electronigativity_ev 4.5935

PM7_Back_Donation_Energy_ev -0.781625

PM7_Electrophilicity_ev 3.3744190388613466

OPENEYE_Name 4-(azaniumylmethyl)benzoate

SMILES c1cc(ccc1C(=O)[O-])C[NH3+]

Canonical_SMILES [NH3+]Cc1ccc(cc1)C(=O)O

InChI 1/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11)/f/h9H

InChI_3D 1S/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11)/p+1

AuxInfo 1/1/N:3,4,1,2,8,6,5,7,9,10,11/E:(1,2)(3,4)(10,11)/F:m/E:m/rA:20nCCCCCCCCN+OO-HHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s8;d7;s7;s1;s2;s3;s4;s8;s8;s9;s9;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-1,3.0104,0;-.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;0,3.5104,0;.5,3.0104,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;

Duplicates DB13244_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13244_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13244_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13244_p7.sdf

Formula	C₈H₉NO₂
MW	151.16
InChIKey	QCTBMLYLENLHLA-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.96
logP	0.1267
PSA	64.94
MR	42.3324
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.83787
PM7_Total_Energy_ev	-1878.30321
PM7_Electronic_Energy_ev	-9117.09124
PM7_Dipole_Debye	27.30354
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.72
PM7_LUMO_Energy_ev	-1.467
PM7_COSMO_Area_square_ang	184.12
PM7_COSMO_Volue_cubic_ang	183.5
PM7_Electron_Affinity_ev	1.467
PM7_Ionization_Energy_ev	7.72
PM7_Energy_Gap_ev	6.253
PM7_Global_Hardness_ev	3.1265
PM7_Global_Softness_ev	0.31984647369262753
PM7_Chemical_Potential_ev	-4.5935
PM7_Electronigativity_ev	4.5935
PM7_Back_Donation_Energy_ev	-0.781625
PM7_Electrophilicity_ev	3.3744190388613466
OPENEYE_Name	4-(azaniumylmethyl)benzoate
SMILES	c1cc(ccc1C(=O)[O-])C[NH3+]
Canonical_SMILES	[NH3+]Cc1ccc(cc1)C(=O)O
InChI	1/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11)/f/h9H
InChI_3D	1S/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11)/p+1
AuxInfo	1/1/N:3,4,1,2,8,6,5,7,9,10,11/E:(1,2)(3,4)(10,11)/F:m/E:m/rA:20nCCCCCCCCN+OO-HHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s8;d7;s7;s1;s2;s3;s4;s8;s8;s9;s9;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-1,3.0104,0;-.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;0,3.5104,0;.5,3.0104,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;
Duplicates	DB13244_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13244_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13244_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13244_p7.sdf