CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20408_t1 (7225)

Formula C₇H₆N₃O₅

MW 212.14

InChIKey MFUBEOYRFPVSKB-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 -22.23371

PM7_Total_Energy_ev -2969.78885

PM7_Electronic_Energy_ev -15546.43064

PM7_Dipole_Debye 6.14034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.573

PM7_LUMO_Energy_ev 2.151

PM7_COSMO_Area_square_ang 213.71

PM7_COSMO_Volue_cubic_ang 221.34

PM7_Electron_Affinity_ev -2.151

PM7_Ionization_Energy_ev 3.573

PM7_Energy_Gap_ev 5.724

PM7_Global_Hardness_ev 2.862

PM7_Global_Softness_ev 0.3494060097833683

PM7_Chemical_Potential_ev -0.711

PM7_Electronigativity_ev 0.711

PM7_Back_Donation_Energy_ev -0.7155

PM7_Electrophilicity_ev 0.08831603773584906

OPENEYE_Name 4-methyl-3,5-dinitro-~{N}-oxido-aniline

SMILES c1c(cc(c(c1N(=O)=O)C)N(=O)=O)N[O-]

Canonical_SMILES ONc1cc(N(=O)=O)c(c(c1)N(=O)=O)C

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

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

AuxInfo 1/0/N:7,1,2,3,4,5,6,8,9,10,15,11,13,12,14/E:(2,3)(6,7)(9,10)(12,13,14,15)/CRV:9.5,10.5,11-1/rA:21nCCCCCCCNNNOOOOO-HHHHHH/rB:;;d1s2;s1d3;d2s3;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;2.3856,2.3732,0;-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;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-2.1662,.2456,0;

Duplicates ChEBI20408_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20408_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20408_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20408_t1.sdf

Formula	C₇H₆N₃O₅
MW	212.14
InChIKey	MFUBEOYRFPVSKB-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	-22.23371
PM7_Total_Energy_ev	-2969.78885
PM7_Electronic_Energy_ev	-15546.43064
PM7_Dipole_Debye	6.14034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.573
PM7_LUMO_Energy_ev	2.151
PM7_COSMO_Area_square_ang	213.71
PM7_COSMO_Volue_cubic_ang	221.34
PM7_Electron_Affinity_ev	-2.151
PM7_Ionization_Energy_ev	3.573
PM7_Energy_Gap_ev	5.724
PM7_Global_Hardness_ev	2.862
PM7_Global_Softness_ev	0.3494060097833683
PM7_Chemical_Potential_ev	-0.711
PM7_Electronigativity_ev	0.711
PM7_Back_Donation_Energy_ev	-0.7155
PM7_Electrophilicity_ev	0.08831603773584906
OPENEYE_Name	4-methyl-3,5-dinitro-~{N}-oxido-aniline
SMILES	c1c(cc(c(c1N(=O)=O)C)N(=O)=O)N[O-]
Canonical_SMILES	ONc1cc(N(=O)=O)c(c(c1)N(=O)=O)C
InChI	1/C7H6N3O5/c1-4-6(9(12)13)2-5(8-11)3-7(4)10(14)15/h2-3,8H,1H3/q-1
InChI_3D	1S/C7H7N3O5/c1-4-6(9(12)13)2-5(8-11)3-7(4)10(14)15/h2-3,8,11H,1H3
AuxInfo	1/0/N:7,1,2,3,4,5,6,8,9,10,15,11,13,12,14/E:(2,3)(6,7)(9,10)(12,13,14,15)/CRV:9.5,10.5,11-1/rA:21nCCCCCCCNNNOOOOO-HHHHHH/rB:;;d1s2;s1d3;d2s3;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;2.3856,2.3732,0;-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;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-2.1662,.2456,0;
Duplicates	ChEBI20408_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20408_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20408_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20408_t1.sdf