CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03631_p0_t0 (3911)

Formula C₉H₁₀N₂O₄

MW 210.19

InChIKey FKLZKBKFGLLJJV-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.5

logP 0.5592

PSA 124.47

MR 52.1567

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.13119

PM7_Total_Energy_ev -2792.88788

PM7_Electronic_Energy_ev -15576.18349

PM7_Dipole_Debye 4.02681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.213

PM7_LUMO_Energy_ev -1.932

PM7_COSMO_Area_square_ang 221.57

PM7_COSMO_Volue_cubic_ang 240.54

PM7_Electron_Affinity_ev 1.932

PM7_Ionization_Energy_ev 10.213

PM7_Energy_Gap_ev 8.281

PM7_Global_Hardness_ev 4.1405

PM7_Global_Softness_ev 0.24151672503320856

PM7_Chemical_Potential_ev -6.0725

PM7_Electronigativity_ev 6.0725

PM7_Back_Donation_Energy_ev -1.035125

PM7_Electrophilicity_ev 4.4529955621301776

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

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

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

InChI 1/C9H10N2O4/c10-5-1-4(2-6(11)9(14)15)7(12)3-8(5)13/h1,3,6,10,13H,2,11H2,(H,14,15)/f/h14H

InChI_3D 1S/C9H10N2O4/c10-5-1-4(2-6(11)9(14)15)7(12)3-8(5)13/h1,3,6,10,13H,2,11H2,(H,14,15)/b10-5-/t6-/m0/s1

AuxInfo 1/1/N:1,8,2,3,5,9,6,4,7,10,11,12,14,13,15/E:(14,15)/F:1,8,2,3,5,9,6,4,7,10,11,12,14,15,13/rA:25cCCCCCCCCCNNOOOOHHHHHHHHHH/rB:;d1;d2;s1s4;s2s3;;s3;s7s8;w5;s9;d6;d7;s4;s7;s1;s2;s8;s8;s9;s10;s11;s11;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;0,-1,0;-3.47,2.995,0;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;.433,-1.25,0;-3.9023,2.7438,0;-3.4715,3.495,0;2.1662,.2456,0;-2.8461,.3318,0;

Duplicates DB03631_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03631_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03631_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03631_p0_t0.sdf

Formula	C₉H₁₀N₂O₄
MW	210.19
InChIKey	FKLZKBKFGLLJJV-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.5
logP	0.5592
PSA	124.47
MR	52.1567
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.13119
PM7_Total_Energy_ev	-2792.88788
PM7_Electronic_Energy_ev	-15576.18349
PM7_Dipole_Debye	4.02681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.213
PM7_LUMO_Energy_ev	-1.932
PM7_COSMO_Area_square_ang	221.57
PM7_COSMO_Volue_cubic_ang	240.54
PM7_Electron_Affinity_ev	1.932
PM7_Ionization_Energy_ev	10.213
PM7_Energy_Gap_ev	8.281
PM7_Global_Hardness_ev	4.1405
PM7_Global_Softness_ev	0.24151672503320856
PM7_Chemical_Potential_ev	-6.0725
PM7_Electronigativity_ev	6.0725
PM7_Back_Donation_Energy_ev	-1.035125
PM7_Electrophilicity_ev	4.4529955621301776
OPENEYE_Name	(2~{S})-2-amino-3-(4-hydroxy-3-imino-6-oxo-cyclohexa-1,4-dien-1-yl)propanoic acid
SMILES	C1=C(C(=O)C=C(C1=N)O)CC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](CC1=CC(=N)C(=CC1=O)O)N
InChI	1/C9H10N2O4/c10-5-1-4(2-6(11)9(14)15)7(12)3-8(5)13/h1,3,6,10,13H,2,11H2,(H,14,15)/f/h14H
InChI_3D	1S/C9H10N2O4/c10-5-1-4(2-6(11)9(14)15)7(12)3-8(5)13/h1,3,6,10,13H,2,11H2,(H,14,15)/b10-5-/t6-/m0/s1
AuxInfo	1/1/N:1,8,2,3,5,9,6,4,7,10,11,12,14,13,15/E:(14,15)/F:1,8,2,3,5,9,6,4,7,10,11,12,14,15,13/rA:25cCCCCCCCCCNNOOOOHHHHHHHHHH/rB:;d1;d2;s1s4;s2s3;;s3;s7s8;w5;s9;d6;d7;s4;s7;s1;s2;s8;s8;s9;s10;s11;s11;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;0,-1,0;-3.47,2.995,0;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;.433,-1.25,0;-3.9023,2.7438,0;-3.4715,3.495,0;2.1662,.2456,0;-2.8461,.3318,0;
Duplicates	DB03631_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03631_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03631_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03631_p0_t0.sdf