CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19644_t1 (7157)

Formula C₇H₆N₃O₅

MW 212.14

InChIKey ULNBNKHJDDEWHR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 22

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.25

logP 2.7319

PSA 123.9

MR 54.2802

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.11488

PM7_Total_Energy_ev -2969.87035

PM7_Electronic_Energy_ev -15474.9771

PM7_Dipole_Debye 5.40587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.609

PM7_LUMO_Energy_ev 1.982

PM7_COSMO_Area_square_ang 213.85

PM7_COSMO_Volue_cubic_ang 220.19

PM7_Electron_Affinity_ev -1.982

PM7_Ionization_Energy_ev 3.609

PM7_Energy_Gap_ev 5.591

PM7_Global_Hardness_ev 2.7955

PM7_Global_Softness_ev 0.3577177606868181

PM7_Chemical_Potential_ev -0.8135

PM7_Electronigativity_ev 0.8135

PM7_Back_Donation_Energy_ev -0.698875

PM7_Electrophilicity_ev 0.11836563226614201

OPENEYE_Name 2-methyl-3,5-dinitro-~{N}-oxido-aniline

SMILES c1c(c(c(cc1N(=O)=O)N(=O)=O)C)N[O-]

Canonical_SMILES ONc1cc(cc(c1C)N(=O)=O)N(=O)=O

InChI 1/C7H6N3O5/c1-4-6(8-11)2-5(9(12)13)3-7(4)10(14)15/h2-3,8H,1H3/q-1

InChI_3D 1S/C7H7N3O5/c1-4-6(8-11)2-5(9(12)13)3-7(4)10(14)15/h2-3,8,11H,1H3

AuxInfo 1/0/N:7,1,2,3,5,4,6,8,9,10,15,11,13,12,14/E:(12,13)(14,15)/CRV:9.5,10.5,11-1/rA:21nCCCCCCCNNNOOOOO-HHHHHH/rB:;;d1s3;s1d2;s2d3;s3;s4;s5;s6;d9;d10;d9;d10;s8;s1;s2;s7;s7;s7;s8;/rC:;.8675,1.5027,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;2.5995,.495,0;-.866,3.5104,0;1.7313,-1.0038,0;.866,3.5104,0;-1.7313,-1.0038,0;0,-.5,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-2.1662,.2456,0;

Duplicates ChEBI19644_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19644_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19644_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19644_t1.sdf

Formula	C₇H₆N₃O₅
MW	212.14
InChIKey	ULNBNKHJDDEWHR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	22
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.25
logP	2.7319
PSA	123.9
MR	54.2802
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.11488
PM7_Total_Energy_ev	-2969.87035
PM7_Electronic_Energy_ev	-15474.9771
PM7_Dipole_Debye	5.40587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.609
PM7_LUMO_Energy_ev	1.982
PM7_COSMO_Area_square_ang	213.85
PM7_COSMO_Volue_cubic_ang	220.19
PM7_Electron_Affinity_ev	-1.982
PM7_Ionization_Energy_ev	3.609
PM7_Energy_Gap_ev	5.591
PM7_Global_Hardness_ev	2.7955
PM7_Global_Softness_ev	0.3577177606868181
PM7_Chemical_Potential_ev	-0.8135
PM7_Electronigativity_ev	0.8135
PM7_Back_Donation_Energy_ev	-0.698875
PM7_Electrophilicity_ev	0.11836563226614201
OPENEYE_Name	2-methyl-3,5-dinitro-~{N}-oxido-aniline
SMILES	c1c(c(c(cc1N(=O)=O)N(=O)=O)C)N[O-]
Canonical_SMILES	ONc1cc(cc(c1C)N(=O)=O)N(=O)=O
InChI	1/C7H6N3O5/c1-4-6(8-11)2-5(9(12)13)3-7(4)10(14)15/h2-3,8H,1H3/q-1
InChI_3D	1S/C7H7N3O5/c1-4-6(8-11)2-5(9(12)13)3-7(4)10(14)15/h2-3,8,11H,1H3
AuxInfo	1/0/N:7,1,2,3,5,4,6,8,9,10,15,11,13,12,14/E:(12,13)(14,15)/CRV:9.5,10.5,11-1/rA:21nCCCCCCCNNNOOOOO-HHHHHH/rB:;;d1s3;s1d2;s2d3;s3;s4;s5;s6;d9;d10;d9;d10;s8;s1;s2;s7;s7;s7;s8;/rC:;.8675,1.5027,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;2.5995,.495,0;-.866,3.5104,0;1.7313,-1.0038,0;.866,3.5104,0;-1.7313,-1.0038,0;0,-.5,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-2.1662,.2456,0;
Duplicates	ChEBI19644_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19644_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19644_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19644_t1.sdf