CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04584_p0_t0 (4892)

Formula C₉H₉NO₂

MW 163.18

InChIKey YWIQQKOKNPPGDO-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.45

logP 1.7711

PSA 63.32

MR 45.8192

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.23644

PM7_Total_Energy_ev -2003.43715

PM7_Electronic_Energy_ev -10053.34479

PM7_Dipole_Debye 2.7384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.718

PM7_LUMO_Energy_ev -0.419

PM7_COSMO_Area_square_ang 196.04

PM7_COSMO_Volue_cubic_ang 196.44

PM7_Electron_Affinity_ev 0.419

PM7_Ionization_Energy_ev 8.718

PM7_Energy_Gap_ev 8.299

PM7_Global_Hardness_ev 4.1495

PM7_Global_Softness_ev 0.24099289070972407

PM7_Chemical_Potential_ev -4.5685

PM7_Electronigativity_ev 4.5685

PM7_Back_Donation_Energy_ev -1.037375

PM7_Electrophilicity_ev 2.514904476442945

OPENEYE_Name (~{Z})-2-amino-3-phenyl-prop-2-enoic acid

SMILES c1ccc(cc1)C=C(C(=O)O)N

Canonical_SMILES N/C(=Cc1ccccc1)/C(=O)O

InChI 1/C9H9NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6H,10H2,(H,11,12)/f/h11H

InChI_3D 1S/C9H9NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6H,10H2,(H,11,12)/b8-6-

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,9,10,11,12/E:(2,3)(4,5)(11,12)/F:1,2,3,4,5,7,6,8,9,10,12,11/E:(2,3)(4,5)/rA:21nCCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;s8;d9;s9;s1;s2;s3;s4;s5;s7;s10;s10;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-1.7321,3.0104,0;-1.7321,5.0104,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,3.2604,0;-1.7321,2.5104,0;-2.1651,3.2604,0;0,5.5104,0;

Duplicates DB04584_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04584_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04584_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04584_p0_t0.sdf

Formula	C₉H₉NO₂
MW	163.18
InChIKey	YWIQQKOKNPPGDO-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.45
logP	1.7711
PSA	63.32
MR	45.8192
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.23644
PM7_Total_Energy_ev	-2003.43715
PM7_Electronic_Energy_ev	-10053.34479
PM7_Dipole_Debye	2.7384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.718
PM7_LUMO_Energy_ev	-0.419
PM7_COSMO_Area_square_ang	196.04
PM7_COSMO_Volue_cubic_ang	196.44
PM7_Electron_Affinity_ev	0.419
PM7_Ionization_Energy_ev	8.718
PM7_Energy_Gap_ev	8.299
PM7_Global_Hardness_ev	4.1495
PM7_Global_Softness_ev	0.24099289070972407
PM7_Chemical_Potential_ev	-4.5685
PM7_Electronigativity_ev	4.5685
PM7_Back_Donation_Energy_ev	-1.037375
PM7_Electrophilicity_ev	2.514904476442945
OPENEYE_Name	(~{Z})-2-amino-3-phenyl-prop-2-enoic acid
SMILES	c1ccc(cc1)C=C(C(=O)O)N
Canonical_SMILES	N/C(=Cc1ccccc1)/C(=O)O
InChI	1/C9H9NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6H,10H2,(H,11,12)/f/h11H
InChI_3D	1S/C9H9NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6H,10H2,(H,11,12)/b8-6-
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,9,10,11,12/E:(2,3)(4,5)(11,12)/F:1,2,3,4,5,7,6,8,9,10,12,11/E:(2,3)(4,5)/rA:21nCCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;s8;d9;s9;s1;s2;s3;s4;s5;s7;s10;s10;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-1.7321,3.0104,0;-1.7321,5.0104,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,3.2604,0;-1.7321,2.5104,0;-2.1651,3.2604,0;0,5.5104,0;
Duplicates	DB04584_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04584_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04584_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04584_p0_t0.sdf