CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34718_t0 (11197)

Formula C₆H₃ClN₂O₄

MW 202.55

InChIKey VYZAHLCBVHPDDF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 18

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 -0.82

logP 2.9856

PSA 99.32

MR 45.935

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.53269

PM7_Total_Energy_ev -2591.46792

PM7_Electronic_Energy_ev -12195.81713

PM7_Dipole_Debye 3.90055

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.198

PM7_LUMO_Energy_ev -2.326

PM7_COSMO_Area_square_ang 194.09

PM7_COSMO_Volue_cubic_ang 196.54

PM7_Electron_Affinity_ev 2.326

PM7_Ionization_Energy_ev 11.198

PM7_Energy_Gap_ev 8.872

PM7_Global_Hardness_ev 4.436

PM7_Global_Softness_ev 0.2254283137962128

PM7_Chemical_Potential_ev -6.762

PM7_Electronigativity_ev 6.762

PM7_Back_Donation_Energy_ev -1.109

PM7_Electrophilicity_ev 5.15381469792606

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

SMILES c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])Cl

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

InChI 1/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H

InChI_3D 1S/C6H5ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,(H,10,11)(H,12,13)

AuxInfo 1/0/N:1,2,3,4,6,5,13,7,8,9,11,10,12/E:(10,11)(12,13)/CRV:8.5,9.5/rA:16nCCCCCCN+N+O-O-OOClHHH/rB:d1;;s1d3;s3;s2d5;s4;s5;s7;s8;d7;d8;s6;s1;s2;s3;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.735,2.0001,0;.866,-1.5,0;1.7379,3.0001,0;-.866,-1.5,0;2.5995,1.4976,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;

Duplicates ChEBI34718_t0;ChEBI34718_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34718_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34718_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34718_t0.sdf

Formula	C₆H₃ClN₂O₄
MW	202.55
InChIKey	VYZAHLCBVHPDDF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	18
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	-0.82
logP	2.9856
PSA	99.32
MR	45.935
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.53269
PM7_Total_Energy_ev	-2591.46792
PM7_Electronic_Energy_ev	-12195.81713
PM7_Dipole_Debye	3.90055
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.198
PM7_LUMO_Energy_ev	-2.326
PM7_COSMO_Area_square_ang	194.09
PM7_COSMO_Volue_cubic_ang	196.54
PM7_Electron_Affinity_ev	2.326
PM7_Ionization_Energy_ev	11.198
PM7_Energy_Gap_ev	8.872
PM7_Global_Hardness_ev	4.436
PM7_Global_Softness_ev	0.2254283137962128
PM7_Chemical_Potential_ev	-6.762
PM7_Electronigativity_ev	6.762
PM7_Back_Donation_Energy_ev	-1.109
PM7_Electrophilicity_ev	5.15381469792606
OPENEYE_Name	1-chloro-2,4-dinitro-benzene
SMILES	c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])Cl
Canonical_SMILES	O[N](=O)c1ccc(c(c1)[N](=O)O)Cl
InChI	1/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
InChI_3D	1S/C6H5ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,(H,10,11)(H,12,13)
AuxInfo	1/0/N:1,2,3,4,6,5,13,7,8,9,11,10,12/E:(10,11)(12,13)/CRV:8.5,9.5/rA:16nCCCCCCN+N+O-O-OOClHHH/rB:d1;;s1d3;s3;s2d5;s4;s5;s7;s8;d7;d8;s6;s1;s2;s3;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.735,2.0001,0;.866,-1.5,0;1.7379,3.0001,0;-.866,-1.5,0;2.5995,1.4976,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;
Duplicates	ChEBI34718_t0;ChEBI34718_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34718_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34718_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34718_t0.sdf