CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19452_t0 (7136)

Formula C₇H₇N₃O₄

MW 197.15

InChIKey IEEJAAUSLQCGJH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.91

logP 2.804

PSA 125.34

MR 50.2954

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.13343

PM7_Total_Energy_ev -2688.12273

PM7_Electronic_Energy_ev -13980.55271

PM7_Dipole_Debye 7.31624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.57

PM7_LUMO_Energy_ev -1.844

PM7_COSMO_Area_square_ang 204.3

PM7_COSMO_Volue_cubic_ang 209.61

PM7_Electron_Affinity_ev 1.844

PM7_Ionization_Energy_ev 9.57

PM7_Energy_Gap_ev 7.726

PM7_Global_Hardness_ev 3.863

PM7_Global_Softness_ev 0.2588661661920787

PM7_Chemical_Potential_ev -5.707

PM7_Electronigativity_ev 5.707

PM7_Back_Donation_Energy_ev -0.96575

PM7_Electrophilicity_ev 4.215615972042454

OPENEYE_Name 2-methyl-3,5-dinitro-aniline

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

Canonical_SMILES O[N](=O)c1cc(N)c(c(c1)[N](=O)O)C

InChI 1/C7H7N3O4/c1-4-6(8)2-5(9(11)12)3-7(4)10(13)14/h2-3H,8H2,1H3

InChI_3D 1S/C7H9N3O4/c1-4-6(8)2-5(9(11)12)3-7(4)10(13)14/h2-3H,8H2,1H3,(H,11,12)(H,13,14)

AuxInfo 1/0/N:7,1,2,3,5,4,6,8,9,10,11,13,12,14/E:(11,12)(13,14)/CRV:9.5,10.5/rA:21nCCCCCCCNN+N+O-O-OOHHHHHHH/rB:;;d1s3;s1d2;s2d3;s3;s4;s5;s6;s9;s10;d9;d10;s1;s2;s7;s7;s7;s8;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;-2.3818,-.3797,0;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;0,-.5,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-2.381,-.8797,0;-2.8151,-.1303,0;

Duplicates ChEBI19452_t0;ChEBI19452_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19452_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19452_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19452_t0.sdf

Formula	C₇H₇N₃O₄
MW	197.15
InChIKey	IEEJAAUSLQCGJH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.91
logP	2.804
PSA	125.34
MR	50.2954
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.13343
PM7_Total_Energy_ev	-2688.12273
PM7_Electronic_Energy_ev	-13980.55271
PM7_Dipole_Debye	7.31624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.57
PM7_LUMO_Energy_ev	-1.844
PM7_COSMO_Area_square_ang	204.3
PM7_COSMO_Volue_cubic_ang	209.61
PM7_Electron_Affinity_ev	1.844
PM7_Ionization_Energy_ev	9.57
PM7_Energy_Gap_ev	7.726
PM7_Global_Hardness_ev	3.863
PM7_Global_Softness_ev	0.2588661661920787
PM7_Chemical_Potential_ev	-5.707
PM7_Electronigativity_ev	5.707
PM7_Back_Donation_Energy_ev	-0.96575
PM7_Electrophilicity_ev	4.215615972042454
OPENEYE_Name	2-methyl-3,5-dinitro-aniline
SMILES	c1c(c(c(cc1[N+](=O)[O-])[N+](=O)[O-])C)N
Canonical_SMILES	O[N](=O)c1cc(N)c(c(c1)[N](=O)O)C
InChI	1/C7H7N3O4/c1-4-6(8)2-5(9(11)12)3-7(4)10(13)14/h2-3H,8H2,1H3
InChI_3D	1S/C7H9N3O4/c1-4-6(8)2-5(9(11)12)3-7(4)10(13)14/h2-3H,8H2,1H3,(H,11,12)(H,13,14)
AuxInfo	1/0/N:7,1,2,3,5,4,6,8,9,10,11,13,12,14/E:(11,12)(13,14)/CRV:9.5,10.5/rA:21nCCCCCCCNN+N+O-O-OOHHHHHHH/rB:;;d1s3;s1d2;s2d3;s3;s4;s5;s6;s9;s10;d9;d10;s1;s2;s7;s7;s7;s8;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;-2.3818,-.3797,0;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;0,-.5,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-2.381,-.8797,0;-2.8151,-.1303,0;
Duplicates	ChEBI19452_t0;ChEBI19452_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19452_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19452_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19452_t0.sdf