CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI957_t0 (229)

Formula C₇H₆N₂O₄

MW 182.14

InChIKey XTRDKALNCIHHNI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.14

logP 2.6406

PSA 99.32

MR 45.891

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.48474

PM7_Total_Energy_ev -2488.17935

PM7_Electronic_Energy_ev -12408.24956

PM7_Dipole_Debye 3.2031

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.037

PM7_LUMO_Energy_ev -1.819

PM7_COSMO_Area_square_ang 190.67

PM7_COSMO_Volue_cubic_ang 195.5

PM7_Electron_Affinity_ev 1.819

PM7_Ionization_Energy_ev 11.037

PM7_Energy_Gap_ev 9.218

PM7_Global_Hardness_ev 4.609

PM7_Global_Softness_ev 0.21696680407897592

PM7_Chemical_Potential_ev -6.428

PM7_Electronigativity_ev 6.428

PM7_Back_Donation_Energy_ev -1.15225

PM7_Electrophilicity_ev 4.4824456498155785

OPENEYE_Name 2-methyl-1,3-dinitro-benzene

SMILES c1cc(c(c(c1)[N+](=O)[O-])C)[N+](=O)[O-]

Canonical_SMILES Cc1c(cccc1[N](=O)O)[N](=O)O

InChI 1/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3

InChI_3D 1S/C7H8N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)

AuxInfo 1/0/N:7,1,2,3,4,5,6,8,9,10,12,11,13/E:(3,4)(6,7)(8,9)(10,11,12,13)/CRV:8.5,9.5/rA:19nCCCCCCCN+N+O-O-OOHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;s5;s6;s8;s9;d8;d9;s1;s2;s3;s7;s7;s7;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.3856,2.3732,0;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;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;

Duplicates ChEBI957_t0;ChEBI957_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI957_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI957_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI957_t0.sdf

Formula	C₇H₆N₂O₄
MW	182.14
InChIKey	XTRDKALNCIHHNI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.14
logP	2.6406
PSA	99.32
MR	45.891
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.48474
PM7_Total_Energy_ev	-2488.17935
PM7_Electronic_Energy_ev	-12408.24956
PM7_Dipole_Debye	3.2031
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.037
PM7_LUMO_Energy_ev	-1.819
PM7_COSMO_Area_square_ang	190.67
PM7_COSMO_Volue_cubic_ang	195.5
PM7_Electron_Affinity_ev	1.819
PM7_Ionization_Energy_ev	11.037
PM7_Energy_Gap_ev	9.218
PM7_Global_Hardness_ev	4.609
PM7_Global_Softness_ev	0.21696680407897592
PM7_Chemical_Potential_ev	-6.428
PM7_Electronigativity_ev	6.428
PM7_Back_Donation_Energy_ev	-1.15225
PM7_Electrophilicity_ev	4.4824456498155785
OPENEYE_Name	2-methyl-1,3-dinitro-benzene
SMILES	c1cc(c(c(c1)[N+](=O)[O-])C)[N+](=O)[O-]
Canonical_SMILES	Cc1c(cccc1[N](=O)O)[N](=O)O
InChI	1/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3
InChI_3D	1S/C7H8N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
AuxInfo	1/0/N:7,1,2,3,4,5,6,8,9,10,12,11,13/E:(3,4)(6,7)(8,9)(10,11,12,13)/CRV:8.5,9.5/rA:19nCCCCCCCN+N+O-O-OOHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;s5;s6;s8;s9;d8;d9;s1;s2;s3;s7;s7;s7;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.3856,2.3732,0;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;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;
Duplicates	ChEBI957_t0;ChEBI957_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI957_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI957_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI957_t0.sdf