CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28275_p0_t0 (8123)

Formula C₉H₉N₃O₇

MW 271.19

InChIKey SAZOSDSFLRXREA-YHMJCDSINA-N

Entry_Date 2023-11-01

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 -113.58992

PM7_Total_Energy_ev -3846.7719

PM7_Electronic_Energy_ev -23125.12981

PM7_Dipole_Debye 3.78266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.637

PM7_LUMO_Energy_ev -2.247

PM7_COSMO_Area_square_ang 257.84

PM7_COSMO_Volue_cubic_ang 284.61

PM7_Electron_Affinity_ev 2.247

PM7_Ionization_Energy_ev 10.637

PM7_Energy_Gap_ev 8.39

PM7_Global_Hardness_ev 4.195

PM7_Global_Softness_ev 0.23837902264600716

PM7_Chemical_Potential_ev -6.442

PM7_Electronigativity_ev 6.442

PM7_Back_Donation_Energy_ev -1.04875

PM7_Electrophilicity_ev 4.946288915375447

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

SMILES c1c(cc(c(c1[N+](=O)[O-])O)[N+](=O)[O-])CC(C(=O)O)N

Canonical_SMILES OC(=O)[C@H](Cc1cc([N](=O)O)c(c(c1)[N](=O)O)O)N

InChI 1/C9H9N3O7/c10-5(9(14)15)1-4-2-6(11(16)17)8(13)7(3-4)12(18)19/h2-3,5,13H,1,10H2,(H,14,15)/f/h14H

InChI_3D 1S/C9H11N3O7/c10-5(9(14)15)1-4-2-6(11(16)17)8(13)7(3-4)12(18)19/h2-3,5,13H,1,10H2,(H,14,15)(H,16,17)(H,18,19)/t5-/m0/s1

AuxInfo 1/1/N:8,1,2,3,9,4,5,6,7,10,11,12,18,15,19,13,16,14,17/E:(2,3)(6,7)(11,12)(14,15)(16,17,18,19)/F:8,1,2,3,9,4,5,6,7,10,11,12,18,19,15,13,16,14,17/E:(2,3)(6,7)(11,12)(16,17,18,19)/CRV:11.5,12.5/rA:28cCCCCCCCCCNN+N+O-O-OOOOOHHHHHHHHH/rB:;d1s2;s1;d2;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;1,-2,0;0,-1,0;0,-2,0;0,-3,0;-1.735,2.0001,0;1.735,2.0001,0;-2.5995,1.4976,0;1.7379,3.0001,0;1.5,-2.866,0;-1.7379,3.0001,0;2.5995,1.4976,0;0,3.0104,0;1.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;-.433,3.2604,0;2,-1.134,0;

Duplicates ChEBI28275_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28275_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28275_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28275_p0_t0.sdf

Formula	C₉H₉N₃O₇
MW	271.19
InChIKey	SAZOSDSFLRXREA-YHMJCDSINA-N
Entry_Date	2023-11-01
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	-113.58992
PM7_Total_Energy_ev	-3846.7719
PM7_Electronic_Energy_ev	-23125.12981
PM7_Dipole_Debye	3.78266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.637
PM7_LUMO_Energy_ev	-2.247
PM7_COSMO_Area_square_ang	257.84
PM7_COSMO_Volue_cubic_ang	284.61
PM7_Electron_Affinity_ev	2.247
PM7_Ionization_Energy_ev	10.637
PM7_Energy_Gap_ev	8.39
PM7_Global_Hardness_ev	4.195
PM7_Global_Softness_ev	0.23837902264600716
PM7_Chemical_Potential_ev	-6.442
PM7_Electronigativity_ev	6.442
PM7_Back_Donation_Energy_ev	-1.04875
PM7_Electrophilicity_ev	4.946288915375447
OPENEYE_Name	(2~{S})-2-amino-3-(4-hydroxy-3,5-dinitro-phenyl)propanoic acid
SMILES	c1c(cc(c(c1[N+](=O)[O-])O)[N+](=O)[O-])CC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](Cc1cc([N](=O)O)c(c(c1)[N](=O)O)O)N
InChI	1/C9H9N3O7/c10-5(9(14)15)1-4-2-6(11(16)17)8(13)7(3-4)12(18)19/h2-3,5,13H,1,10H2,(H,14,15)/f/h14H
InChI_3D	1S/C9H11N3O7/c10-5(9(14)15)1-4-2-6(11(16)17)8(13)7(3-4)12(18)19/h2-3,5,13H,1,10H2,(H,14,15)(H,16,17)(H,18,19)/t5-/m0/s1
AuxInfo	1/1/N:8,1,2,3,9,4,5,6,7,10,11,12,18,15,19,13,16,14,17/E:(2,3)(6,7)(11,12)(14,15)(16,17,18,19)/F:8,1,2,3,9,4,5,6,7,10,11,12,18,19,15,13,16,14,17/E:(2,3)(6,7)(11,12)(16,17,18,19)/CRV:11.5,12.5/rA:28cCCCCCCCCCNN+N+O-O-OOOOOHHHHHHHHH/rB:;d1s2;s1;d2;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;1,-2,0;0,-1,0;0,-2,0;0,-3,0;-1.735,2.0001,0;1.735,2.0001,0;-2.5995,1.4976,0;1.7379,3.0001,0;1.5,-2.866,0;-1.7379,3.0001,0;2.5995,1.4976,0;0,3.0104,0;1.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;-.433,3.2604,0;2,-1.134,0;
Duplicates	ChEBI28275_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28275_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28275_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28275_p0_t0.sdf