CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39285_t0 (12698)

Formula CCl₃NO₂

MW 164.38

InChIKey LFHISGNCFUNFFM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 8

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 7

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 2.0054

PSA 49.66

MR 27.8715

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.41567

PM7_Total_Energy_ev -1696.76276

PM7_Electronic_Energy_ev -5684.11377

PM7_Dipole_Debye 2.23836

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.579

PM7_LUMO_Energy_ev -1.873

PM7_COSMO_Area_square_ang 141.21

PM7_COSMO_Volue_cubic_ang 137.31

PM7_Electron_Affinity_ev 1.873

PM7_Ionization_Energy_ev 11.579

PM7_Energy_Gap_ev 9.706

PM7_Global_Hardness_ev 4.853

PM7_Global_Softness_ev 0.20605810838656502

PM7_Chemical_Potential_ev -6.726

PM7_Electronigativity_ev 6.726

PM7_Back_Donation_Energy_ev -1.21325

PM7_Electrophilicity_ev 4.660939212858026

OPENEYE_Name trichloro(nitro)methane

SMILES C([N+](=O)[O-])(Cl)(Cl)Cl

Canonical_SMILES ClC([N](=O)O)(Cl)Cl

InChI 1/CCl3NO2/c2-1(3,4)5(6)7

InChI_3D 1S/CHCl3NO2/c2-1(3,4)5(6)7/h(H,6,7)

AuxInfo 1/0/N:1,5,6,7,2,3,4/E:(2,3,4)(6,7)/CRV:5.5/rA:7nCN+O-OClClCl/rB:s1;s2;d2;s1;s1;s1;/rC:;1,0,0;1.5,.866,0;1.5,-.866,0;0,-1,0;0,1,0;-1,0,0;

Duplicates ChEBI39285_t0;ChEBI39285_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39285_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39285_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39285_t0.sdf

Formula	CCl₃NO₂
MW	164.38
InChIKey	LFHISGNCFUNFFM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	8
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	7
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	2.0054
PSA	49.66
MR	27.8715
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.41567
PM7_Total_Energy_ev	-1696.76276
PM7_Electronic_Energy_ev	-5684.11377
PM7_Dipole_Debye	2.23836
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.579
PM7_LUMO_Energy_ev	-1.873
PM7_COSMO_Area_square_ang	141.21
PM7_COSMO_Volue_cubic_ang	137.31
PM7_Electron_Affinity_ev	1.873
PM7_Ionization_Energy_ev	11.579
PM7_Energy_Gap_ev	9.706
PM7_Global_Hardness_ev	4.853
PM7_Global_Softness_ev	0.20605810838656502
PM7_Chemical_Potential_ev	-6.726
PM7_Electronigativity_ev	6.726
PM7_Back_Donation_Energy_ev	-1.21325
PM7_Electrophilicity_ev	4.660939212858026
OPENEYE_Name	trichloro(nitro)methane
SMILES	C([N+](=O)[O-])(Cl)(Cl)Cl
Canonical_SMILES	ClC([N](=O)O)(Cl)Cl
InChI	1/CCl3NO2/c2-1(3,4)5(6)7
InChI_3D	1S/CHCl3NO2/c2-1(3,4)5(6)7/h(H,6,7)
AuxInfo	1/0/N:1,5,6,7,2,3,4/E:(2,3,4)(6,7)/CRV:5.5/rA:7nCN+O-OClClCl/rB:s1;s2;d2;s1;s1;s1;/rC:;1,0,0;1.5,.866,0;1.5,-.866,0;0,-1,0;0,1,0;-1,0,0;
Duplicates	ChEBI39285_t0;ChEBI39285_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39285_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39285_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39285_t0.sdf