CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04334_p0_t0 (4645)

Formula C₉H₉NO₅

MW 211.17

InChIKey AGMJSPIGDFKRRO-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.69

logP 0.0088

PSA 117.69

MR 48.766

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.94833

PM7_Total_Energy_ev -2888.82988

PM7_Electronic_Energy_ev -15698.3617

PM7_Dipole_Debye 2.51778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.419

PM7_LUMO_Energy_ev -2.323

PM7_COSMO_Area_square_ang 217.7

PM7_COSMO_Volue_cubic_ang 235.62

PM7_Electron_Affinity_ev 2.323

PM7_Ionization_Energy_ev 10.419

PM7_Energy_Gap_ev 8.096

PM7_Global_Hardness_ev 4.048

PM7_Global_Softness_ev 0.24703557312252963

PM7_Chemical_Potential_ev -6.371

PM7_Electronigativity_ev 6.371

PM7_Back_Donation_Energy_ev -1.012

PM7_Electrophilicity_ev 5.013542613636363

OPENEYE_Name (2~{S})-2-amino-3-(4-hydroxy-3,6-dioxo-cyclohexa-1,4-dien-1-yl)propanoic acid

SMILES C1=C(C(=O)C=C(C1=O)O)CC(C(=O)O)N

Canonical_SMILES OC(=O)[C@H](CC1=CC(=O)C(=CC1=O)O)N

InChI 1/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,13H,1,10H2,(H,14,15)/f/h14H

InChI_3D 1S/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,13H,1,10H2,(H,14,15)/t5-/m0/s1

AuxInfo 1/1/N:8,1,2,3,9,6,5,4,7,10,12,11,14,13,15/E:(14,15)/F:8,1,2,3,9,6,5,4,7,10,12,11,14,15,13/rA:24cCCCCCCCCCNOOOOOHHHHHHHHH/rB:;d1;d2;s1s4;s2s3;;s3;s7s8;s9;d5;d6;d7;s4;s7;s1;s2;s8;s8;s9;s10;s10;s14;s15;/rC:-.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;-3.0999,1.6301,0;-1.735,2.0001,0;-2.6025,2.4976,0;-3.47,2.995,0;0,-1,0;0,3.0104,0;-4.0999,1.6271,0;1.7328,-.0038,0;-2.5974,.7655,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.3538,2.9313,0;-3.9023,2.7438,0;-3.4715,3.495,0;2.1662,.2456,0;-2.8461,.3318,0;

Duplicates DB04334_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04334_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04334_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04334_p0_t0.sdf

Formula	C₉H₉NO₅
MW	211.17
InChIKey	AGMJSPIGDFKRRO-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.69
logP	0.0088
PSA	117.69
MR	48.766
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.94833
PM7_Total_Energy_ev	-2888.82988
PM7_Electronic_Energy_ev	-15698.3617
PM7_Dipole_Debye	2.51778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.419
PM7_LUMO_Energy_ev	-2.323
PM7_COSMO_Area_square_ang	217.7
PM7_COSMO_Volue_cubic_ang	235.62
PM7_Electron_Affinity_ev	2.323
PM7_Ionization_Energy_ev	10.419
PM7_Energy_Gap_ev	8.096
PM7_Global_Hardness_ev	4.048
PM7_Global_Softness_ev	0.24703557312252963
PM7_Chemical_Potential_ev	-6.371
PM7_Electronigativity_ev	6.371
PM7_Back_Donation_Energy_ev	-1.012
PM7_Electrophilicity_ev	5.013542613636363
OPENEYE_Name	(2~{S})-2-amino-3-(4-hydroxy-3,6-dioxo-cyclohexa-1,4-dien-1-yl)propanoic acid
SMILES	C1=C(C(=O)C=C(C1=O)O)CC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](CC1=CC(=O)C(=CC1=O)O)N
InChI	1/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,13H,1,10H2,(H,14,15)/f/h14H
InChI_3D	1S/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,13H,1,10H2,(H,14,15)/t5-/m0/s1
AuxInfo	1/1/N:8,1,2,3,9,6,5,4,7,10,12,11,14,13,15/E:(14,15)/F:8,1,2,3,9,6,5,4,7,10,12,11,14,15,13/rA:24cCCCCCCCCCNOOOOOHHHHHHHHH/rB:;d1;d2;s1s4;s2s3;;s3;s7s8;s9;d5;d6;d7;s4;s7;s1;s2;s8;s8;s9;s10;s10;s14;s15;/rC:-.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;-3.0999,1.6301,0;-1.735,2.0001,0;-2.6025,2.4976,0;-3.47,2.995,0;0,-1,0;0,3.0104,0;-4.0999,1.6271,0;1.7328,-.0038,0;-2.5974,.7655,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.3538,2.9313,0;-3.9023,2.7438,0;-3.4715,3.495,0;2.1662,.2456,0;-2.8461,.3318,0;
Duplicates	DB04334_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04334_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04334_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04334_p0_t0.sdf