CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02928_p7 (3205)

Formula C₉H₁₂N₂O₄

MW 212.2

InChIKey OIXIYIGKZVEKPI-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 28

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 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.96

logP -0.5012

PSA 131.42

MR 55.2093

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.78196

PM7_Total_Energy_ev -2820.6837

PM7_Electronic_Energy_ev -16082.34592

PM7_Dipole_Debye 12.95416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.654

PM7_LUMO_Energy_ev -0.737

PM7_COSMO_Area_square_ang 225.83

PM7_COSMO_Volue_cubic_ang 236.6

PM7_Electron_Affinity_ev 0.737

PM7_Ionization_Energy_ev 8.654

PM7_Energy_Gap_ev 7.917

PM7_Global_Hardness_ev 3.9585

PM7_Global_Softness_ev 0.2526209422761147

PM7_Chemical_Potential_ev -4.6955

PM7_Electronigativity_ev 4.6955

PM7_Back_Donation_Energy_ev -0.989625

PM7_Electrophilicity_ev 2.7848579322975873

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

SMILES c1c(c(cc(c1N)O)O)CC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@H](Cc1cc(N)c(cc1O)O)[NH3+]

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/h11H

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)/p+1/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:m/E:m/rA:27cCCCCCCCCCNN+OOOO-HHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;s3;s7s8;s4;s9;d7;s5;s6;s7;s1;s2;s8;s8;s9;s10;s10;s11;s11;s13;s14;s11;/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;-1,-2,0;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;0,-2.5,0;-2.1673,1.7489,0;-1.7365,2.5001,0;-1,-2.5,0;-1,-1.5,0;2.1662,.2456,0;-.433,3.2604,0;-1.5,-2,0;

Duplicates DB02928_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02928_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02928_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02928_p7.sdf

Formula	C₉H₁₂N₂O₄
MW	212.2
InChIKey	OIXIYIGKZVEKPI-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	28
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	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.96
logP	-0.5012
PSA	131.42
MR	55.2093
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.78196
PM7_Total_Energy_ev	-2820.6837
PM7_Electronic_Energy_ev	-16082.34592
PM7_Dipole_Debye	12.95416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.654
PM7_LUMO_Energy_ev	-0.737
PM7_COSMO_Area_square_ang	225.83
PM7_COSMO_Volue_cubic_ang	236.6
PM7_Electron_Affinity_ev	0.737
PM7_Ionization_Energy_ev	8.654
PM7_Energy_Gap_ev	7.917
PM7_Global_Hardness_ev	3.9585
PM7_Global_Softness_ev	0.2526209422761147
PM7_Chemical_Potential_ev	-4.6955
PM7_Electronigativity_ev	4.6955
PM7_Back_Donation_Energy_ev	-0.989625
PM7_Electrophilicity_ev	2.7848579322975873
OPENEYE_Name	(2~{S})-3-(5-amino-2,4-dihydroxy-phenyl)-2-azaniumyl-propanoate
SMILES	c1c(c(cc(c1N)O)O)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H](Cc1cc(N)c(cc1O)O)[NH3+]
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/h11H
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)/p+1/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:m/E:m/rA:27cCCCCCCCCCNN+OOOO-HHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;s3;s7s8;s4;s9;d7;s5;s6;s7;s1;s2;s8;s8;s9;s10;s10;s11;s11;s13;s14;s11;/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;-1,-2,0;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;0,-2.5,0;-2.1673,1.7489,0;-1.7365,2.5001,0;-1,-2.5,0;-1,-1.5,0;2.1662,.2456,0;-.433,3.2604,0;-1.5,-2,0;
Duplicates	DB02928_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02928_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02928_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02928_p7.sdf