CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108147_s0_p0_t0 (8709)

Formula C₉H₉N₃O₇

MW 271.19

InChIKey HGVGOHYWTZWBJN-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 10

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -6.07

logP 1.6925

PSA 182.87

MR 62.0072

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.05818

PM7_Total_Energy_ev -3846.73401

PM7_Electronic_Energy_ev -23400.99608

PM7_Dipole_Debye 3.62906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.649

PM7_LUMO_Energy_ev -2.235

PM7_COSMO_Area_square_ang 252.76

PM7_COSMO_Volue_cubic_ang 280.97

PM7_Electron_Affinity_ev 2.235

PM7_Ionization_Energy_ev 10.649

PM7_Energy_Gap_ev 8.414

PM7_Global_Hardness_ev 4.207

PM7_Global_Softness_ev 0.2376990729736154

PM7_Chemical_Potential_ev -6.442

PM7_Electronigativity_ev 6.442

PM7_Back_Donation_Energy_ev -1.05175

PM7_Electrophilicity_ev 4.932180175897314

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

SMILES c1cc(c(c(c1CC(C(=O)O)N)[N+](=O)[O-])O)[N+](=O)[O-]

Canonical_SMILES OC(=O)[C@H](Cc1ccc(c(c1[N](=O)O)O)[N](=O)O)N

InChI 1/C9H9N3O7/c10-5(9(14)15)3-4-1-2-6(11(16)17)8(13)7(4)12(18)19/h1-2,5,13H,3,10H2,(H,14,15)/f/h14H

InChI_3D 1S/C9H11N3O7/c10-5(9(14)15)3-4-1-2-6(11(16)17)8(13)7(4)12(18)19/h1-2,5,13H,3,10H2,(H,14,15)(H,16,17)(H,18,19)/t5-/m0/s1

AuxInfo 1/1/N:1,2,8,3,9,4,5,6,7,10,11,12,18,15,19,13,16,14,17/E:(14,15)(16,17)(18,19)/F:1,2,8,3,9,4,5,6,7,10,11,12,18,19,15,13,16,14,17/E:(16,17)(18,19)/CRV:11.5,12.5/rA:28cCCCCCCCCCNN+N+O-O-OOOOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s3;s7s8;s9;s4;s5;s11;s12;d7;d11;d12;s6;s7;s1;s2;s8;s8;s9;s10;s10;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.0968,-1.3703,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;-1.735,2.0001,0;1.735,2.0001,0;-2.5995,1.4976,0;1.7379,3.0001,0;1.0968,-1.3689,0;-1.7379,3.0001,0;2.5995,1.4976,0;0,3.0104,0;2.5956,-2.2371,0;0,-.5,0;-1.3001,.2469,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;3.4627,-1.5063,0;3.8968,-.7569,0;-.433,3.2604,0;2.345,-2.6697,0;

Duplicates CHEMBL108147_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108147_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108147_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108147_s0_p0_t0.sdf

Formula	C₉H₉N₃O₇
MW	271.19
InChIKey	HGVGOHYWTZWBJN-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	10
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-6.07
logP	1.6925
PSA	182.87
MR	62.0072
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.05818
PM7_Total_Energy_ev	-3846.73401
PM7_Electronic_Energy_ev	-23400.99608
PM7_Dipole_Debye	3.62906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.649
PM7_LUMO_Energy_ev	-2.235
PM7_COSMO_Area_square_ang	252.76
PM7_COSMO_Volue_cubic_ang	280.97
PM7_Electron_Affinity_ev	2.235
PM7_Ionization_Energy_ev	10.649
PM7_Energy_Gap_ev	8.414
PM7_Global_Hardness_ev	4.207
PM7_Global_Softness_ev	0.2376990729736154
PM7_Chemical_Potential_ev	-6.442
PM7_Electronigativity_ev	6.442
PM7_Back_Donation_Energy_ev	-1.05175
PM7_Electrophilicity_ev	4.932180175897314
OPENEYE_Name	(2~{S})-2-amino-3-(3-hydroxy-2,4-dinitro-phenyl)propanoic acid
SMILES	c1cc(c(c(c1CC(C(=O)O)N)[N+](=O)[O-])O)[N+](=O)[O-]
Canonical_SMILES	OC(=O)[C@H](Cc1ccc(c(c1[N](=O)O)O)[N](=O)O)N
InChI	1/C9H9N3O7/c10-5(9(14)15)3-4-1-2-6(11(16)17)8(13)7(4)12(18)19/h1-2,5,13H,3,10H2,(H,14,15)/f/h14H
InChI_3D	1S/C9H11N3O7/c10-5(9(14)15)3-4-1-2-6(11(16)17)8(13)7(4)12(18)19/h1-2,5,13H,3,10H2,(H,14,15)(H,16,17)(H,18,19)/t5-/m0/s1
AuxInfo	1/1/N:1,2,8,3,9,4,5,6,7,10,11,12,18,15,19,13,16,14,17/E:(14,15)(16,17)(18,19)/F:1,2,8,3,9,4,5,6,7,10,11,12,18,19,15,13,16,14,17/E:(16,17)(18,19)/CRV:11.5,12.5/rA:28cCCCCCCCCCNN+N+O-O-OOOOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s3;s7s8;s9;s4;s5;s11;s12;d7;d11;d12;s6;s7;s1;s2;s8;s8;s9;s10;s10;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.0968,-1.3703,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;-1.735,2.0001,0;1.735,2.0001,0;-2.5995,1.4976,0;1.7379,3.0001,0;1.0968,-1.3689,0;-1.7379,3.0001,0;2.5995,1.4976,0;0,3.0104,0;2.5956,-2.2371,0;0,-.5,0;-1.3001,.2469,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;3.4627,-1.5063,0;3.8968,-.7569,0;-.433,3.2604,0;2.345,-2.6697,0;
Duplicates	CHEMBL108147_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108147_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108147_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108147_s0_p0_t0.sdf