CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI920_t0 (222)

Formula C₇H₆N₂O₄

MW 182.14

InChIKey RMBFBMJGBANMMK-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 10.67336

PM7_Total_Energy_ev -2488.30695

PM7_Electronic_Energy_ev -12245.70924

PM7_Dipole_Debye 5.42181

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.11

PM7_LUMO_Energy_ev -1.932

PM7_COSMO_Area_square_ang 192.91

PM7_COSMO_Volue_cubic_ang 194.6

PM7_Electron_Affinity_ev 1.932

PM7_Ionization_Energy_ev 11.11

PM7_Energy_Gap_ev 9.178

PM7_Global_Hardness_ev 4.589

PM7_Global_Softness_ev 0.21791239921551536

PM7_Chemical_Potential_ev -6.521

PM7_Electronigativity_ev 6.521

PM7_Back_Donation_Energy_ev -1.14725

PM7_Electrophilicity_ev 4.633192525604707

OPENEYE_Name 1-methyl-2,4-dinitro-benzene

SMILES c1cc(cc(c1C)[N+](=O)[O-])[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc(c(c1)[N](=O)O)C

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

InChI_3D 1S/C7H8N2O4/c1-5-2-3-6(8(10)11)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:(10,11)(12,13)/CRV:8.5,9.5/rA:19nCCCCCCCN+N+O-O-OOHHHHHH/rB:d1;;s1;s2d3;s3d4;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;-1.735,2.0001,0;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;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;

Duplicates ChEBI920_t0;ChEBI920_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI920_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI920_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI920_t0.sdf

Formula	C₇H₆N₂O₄
MW	182.14
InChIKey	RMBFBMJGBANMMK-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	10.67336
PM7_Total_Energy_ev	-2488.30695
PM7_Electronic_Energy_ev	-12245.70924
PM7_Dipole_Debye	5.42181
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.11
PM7_LUMO_Energy_ev	-1.932
PM7_COSMO_Area_square_ang	192.91
PM7_COSMO_Volue_cubic_ang	194.6
PM7_Electron_Affinity_ev	1.932
PM7_Ionization_Energy_ev	11.11
PM7_Energy_Gap_ev	9.178
PM7_Global_Hardness_ev	4.589
PM7_Global_Softness_ev	0.21791239921551536
PM7_Chemical_Potential_ev	-6.521
PM7_Electronigativity_ev	6.521
PM7_Back_Donation_Energy_ev	-1.14725
PM7_Electrophilicity_ev	4.633192525604707
OPENEYE_Name	1-methyl-2,4-dinitro-benzene
SMILES	c1cc(cc(c1C)[N+](=O)[O-])[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc(c(c1)[N](=O)O)C
InChI	1/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3
InChI_3D	1S/C7H8N2O4/c1-5-2-3-6(8(10)11)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:(10,11)(12,13)/CRV:8.5,9.5/rA:19nCCCCCCCN+N+O-O-OOHHHHHH/rB:d1;;s1;s2d3;s3d4;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;-1.735,2.0001,0;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;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;
Duplicates	ChEBI920_t0;ChEBI920_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI920_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI920_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI920_t0.sdf