CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02928_p0 (3204)

Formula C₉H₁₂N₂O₄

MW 212.2

InChIKey OIXIYIGKZVEKPI-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.67

logP 0.9159

PSA 129.8

MR 53.9516

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.21721

PM7_Total_Energy_ev -2821.44439

PM7_Electronic_Energy_ev -16238.57478

PM7_Dipole_Debye 4.39761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.079

PM7_LUMO_Energy_ev -0.248

PM7_COSMO_Area_square_ang 226.11

PM7_COSMO_Volue_cubic_ang 243.85

PM7_Electron_Affinity_ev 0.248

PM7_Ionization_Energy_ev 8.079

PM7_Energy_Gap_ev 7.831

PM7_Global_Hardness_ev 3.9155

PM7_Global_Softness_ev 0.25539522410930915

PM7_Chemical_Potential_ev -4.1635

PM7_Electronigativity_ev 4.1635

PM7_Back_Donation_Energy_ev -0.978875

PM7_Electrophilicity_ev 2.2136039139318093

OPENEYE_Name (2~{S})-2-amino-3-(5-amino-2,4-dihydroxy-phenyl)propanoic acid

SMILES c1c(c(cc(c1N)O)O)CC(C(=O)O)N

Canonical_SMILES OC(=O)[C@H](Cc1cc(N)c(cc1O)O)N

InChI 1/C9H12N2O4/c10-5-1-4(2-6(11)9(14)15)7(12)3-8(5)13/h1,3,6,12-13H,2,10-11H2,(H,14,15)/f/h14H

InChI_3D 1S/C9H12N2O4/c10-5-1-4(2-6(11)9(14)15)7(12)3-8(5)13/h1,3,6,12-13H,2,10-11H2,(H,14,15)/t6-/m0/s1

AuxInfo 1/1/N:1,8,2,3,4,9,5,6,7,10,11,13,14,12,15/E:(14,15)/F:1,8,2,3,4,9,5,6,7,10,11,13,14,15,12/rA:27cCCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;s3;s7s8;s4;s9;d7;s5;s6;s7;s1;s2;s8;s8;s9;s10;s10;s11;s11;s13;s14;s15;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1,-2,0;0,-1,0;0,-2,0;-1.735,2.0001,0;0,-3,0;1.5,-2.866,0;1.7328,-.0038,0;0,3.0104,0;1.5,-1.134,0;-1.3001,.2469,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.5,-2,0;-2.1673,1.7489,0;-1.7365,2.5001,0;.433,-3.25,0;-.433,-3.25,0;2.1662,.2456,0;-.433,3.2604,0;2,-1.134,0;

Duplicates DB02928_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02928_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02928_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02928_p0.sdf

Formula	C₉H₁₂N₂O₄
MW	212.2
InChIKey	OIXIYIGKZVEKPI-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.67
logP	0.9159
PSA	129.8
MR	53.9516
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.21721
PM7_Total_Energy_ev	-2821.44439
PM7_Electronic_Energy_ev	-16238.57478
PM7_Dipole_Debye	4.39761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.079
PM7_LUMO_Energy_ev	-0.248
PM7_COSMO_Area_square_ang	226.11
PM7_COSMO_Volue_cubic_ang	243.85
PM7_Electron_Affinity_ev	0.248
PM7_Ionization_Energy_ev	8.079
PM7_Energy_Gap_ev	7.831
PM7_Global_Hardness_ev	3.9155
PM7_Global_Softness_ev	0.25539522410930915
PM7_Chemical_Potential_ev	-4.1635
PM7_Electronigativity_ev	4.1635
PM7_Back_Donation_Energy_ev	-0.978875
PM7_Electrophilicity_ev	2.2136039139318093
OPENEYE_Name	(2~{S})-2-amino-3-(5-amino-2,4-dihydroxy-phenyl)propanoic acid
SMILES	c1c(c(cc(c1N)O)O)CC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](Cc1cc(N)c(cc1O)O)N
InChI	1/C9H12N2O4/c10-5-1-4(2-6(11)9(14)15)7(12)3-8(5)13/h1,3,6,12-13H,2,10-11H2,(H,14,15)/f/h14H
InChI_3D	1S/C9H12N2O4/c10-5-1-4(2-6(11)9(14)15)7(12)3-8(5)13/h1,3,6,12-13H,2,10-11H2,(H,14,15)/t6-/m0/s1
AuxInfo	1/1/N:1,8,2,3,4,9,5,6,7,10,11,13,14,12,15/E:(14,15)/F:1,8,2,3,4,9,5,6,7,10,11,13,14,15,12/rA:27cCCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;s3;s7s8;s4;s9;d7;s5;s6;s7;s1;s2;s8;s8;s9;s10;s10;s11;s11;s13;s14;s15;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1,-2,0;0,-1,0;0,-2,0;-1.735,2.0001,0;0,-3,0;1.5,-2.866,0;1.7328,-.0038,0;0,3.0104,0;1.5,-1.134,0;-1.3001,.2469,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.5,-2,0;-2.1673,1.7489,0;-1.7365,2.5001,0;.433,-3.25,0;-.433,-3.25,0;2.1662,.2456,0;-.433,3.2604,0;2,-1.134,0;
Duplicates	DB02928_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02928_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02928_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02928_p0.sdf