CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189548_t0 (103754)

Formula C₇H₆N₄O₆

MW 242.15

InChIKey HWTXGJCHJRRKNS-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.88

logP 1.7325

PSA 174.67

MR 53.8446

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.11579

PM7_Total_Energy_ev -3450.67145

PM7_Electronic_Energy_ev -19072.03138

PM7_Dipole_Debye 2.76143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.292

PM7_LUMO_Energy_ev -2.468

PM7_COSMO_Area_square_ang 229.3

PM7_COSMO_Volue_cubic_ang 234.92

PM7_Electron_Affinity_ev 2.468

PM7_Ionization_Energy_ev 10.292

PM7_Energy_Gap_ev 7.824

PM7_Global_Hardness_ev 3.912

PM7_Global_Softness_ev 0.2556237218813906

PM7_Chemical_Potential_ev -6.38

PM7_Electronigativity_ev 6.38

PM7_Back_Donation_Energy_ev -0.978

PM7_Electrophilicity_ev 5.202505112474437

OPENEYE_Name 2-hydroxy-3,5-dinitro-benzohydrazide

SMILES c1c(c(c(cc1[N+](=O)[O-])[N+](=O)[O-])O)C(=O)NN

Canonical_SMILES NNC(=O)c1cc(cc(c1O)[N](=O)O)[N](=O)O

InChI 1/C7H6N4O6/c8-9-7(13)4-1-3(10(14)15)2-5(6(4)12)11(16)17/h1-2,12H,8H2,(H,9,13)/f/h9H

InChI_3D 1S/C7H8N4O6/c8-9-7(13)4-1-3(10(14)15)2-5(6(4)12)11(16)17/h1-2,12H,8H2,(H,9,13)(H,14,15)(H,16,17)

AuxInfo 1/1/N:1,2,4,3,5,6,7,8,9,10,11,17,14,12,15,13,16/E:(14,15)(16,17)/F:m/E:m/CRV:10.5,11.5/rA:23nCCCCCCCNNN+N+O-O-OOOOHHHHHH/rB:;d1;s1d2;s2;s3d5;s3;;s7s8;s4;s5;s10;s11;d7;d10;d11;s6;s1;s2;s8;s8;s9;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;0,2.0104,0;-2.3856,2.3732,0;-4.1177,2.3681,0;-3.2502,1.8707,0;0,-1,0;1.735,2.0001,0;.866,-1.5,0;1.7379,3.0001,0;-2.3886,3.3732,0;-.866,-1.5,0;2.5995,1.4976,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-4.5499,2.1168,0;-4.1191,2.8681,0;-3.2487,1.3707,0;-.433,3.2604,0;

Duplicates ChEBI189548_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189548_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189548_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189548_t0.sdf

Formula	C₇H₆N₄O₆
MW	242.15
InChIKey	HWTXGJCHJRRKNS-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.88
logP	1.7325
PSA	174.67
MR	53.8446
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.11579
PM7_Total_Energy_ev	-3450.67145
PM7_Electronic_Energy_ev	-19072.03138
PM7_Dipole_Debye	2.76143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.292
PM7_LUMO_Energy_ev	-2.468
PM7_COSMO_Area_square_ang	229.3
PM7_COSMO_Volue_cubic_ang	234.92
PM7_Electron_Affinity_ev	2.468
PM7_Ionization_Energy_ev	10.292
PM7_Energy_Gap_ev	7.824
PM7_Global_Hardness_ev	3.912
PM7_Global_Softness_ev	0.2556237218813906
PM7_Chemical_Potential_ev	-6.38
PM7_Electronigativity_ev	6.38
PM7_Back_Donation_Energy_ev	-0.978
PM7_Electrophilicity_ev	5.202505112474437
OPENEYE_Name	2-hydroxy-3,5-dinitro-benzohydrazide
SMILES	c1c(c(c(cc1[N+](=O)[O-])[N+](=O)[O-])O)C(=O)NN
Canonical_SMILES	NNC(=O)c1cc(cc(c1O)[N](=O)O)[N](=O)O
InChI	1/C7H6N4O6/c8-9-7(13)4-1-3(10(14)15)2-5(6(4)12)11(16)17/h1-2,12H,8H2,(H,9,13)/f/h9H
InChI_3D	1S/C7H8N4O6/c8-9-7(13)4-1-3(10(14)15)2-5(6(4)12)11(16)17/h1-2,12H,8H2,(H,9,13)(H,14,15)(H,16,17)
AuxInfo	1/1/N:1,2,4,3,5,6,7,8,9,10,11,17,14,12,15,13,16/E:(14,15)(16,17)/F:m/E:m/CRV:10.5,11.5/rA:23nCCCCCCCNNN+N+O-O-OOOOHHHHHH/rB:;d1;s1d2;s2;s3d5;s3;;s7s8;s4;s5;s10;s11;d7;d10;d11;s6;s1;s2;s8;s8;s9;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;0,2.0104,0;-2.3856,2.3732,0;-4.1177,2.3681,0;-3.2502,1.8707,0;0,-1,0;1.735,2.0001,0;.866,-1.5,0;1.7379,3.0001,0;-2.3886,3.3732,0;-.866,-1.5,0;2.5995,1.4976,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-4.5499,2.1168,0;-4.1191,2.8681,0;-3.2487,1.3707,0;-.433,3.2604,0;
Duplicates	ChEBI189548_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189548_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189548_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189548_t0.sdf