CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34908_t0 (11342)

Formula C₆Cl₅NO₂

MW 295.34

InChIKey LKPLKUMXSAEKID-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 15

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 3.34

logP 5.2764

PSA 49.66

MR 58.7335

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.70015

PM7_Total_Energy_ev -2844.58702

PM7_Electronic_Energy_ev -14027.79906

PM7_Dipole_Debye 2.63605

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.61

PM7_LUMO_Energy_ev -2.228

PM7_COSMO_Area_square_ang 228.95

PM7_COSMO_Volue_cubic_ang 251.58

PM7_Electron_Affinity_ev 2.228

PM7_Ionization_Energy_ev 10.61

PM7_Energy_Gap_ev 8.382

PM7_Global_Hardness_ev 4.191

PM7_Global_Softness_ev 0.23860653781913624

PM7_Chemical_Potential_ev -6.419

PM7_Electronigativity_ev 6.419

PM7_Back_Donation_Energy_ev -1.04775

PM7_Electrophilicity_ev 4.915719518014794

OPENEYE_Name 1,2,3,4,5-pentachloro-6-nitro-benzene

SMILES c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-]

Canonical_SMILES Clc1c(Cl)c([N](=O)O)c(c(c1Cl)Cl)Cl

InChI 1/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9

InChI_3D 1S/C6HCl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9/h(H,13,14)

AuxInfo 1/0/N:6,4,5,2,3,1,14,12,13,10,11,7,8,9/E:(2,3)(4,5)(8,9)(10,11)(13,14)/CRV:12.5/rA:14nCCCCCCN+O-OClClClClCl/rB:d1;s1;s2;d3;d4s5;s1;s7;d7;s2;s3;s4;s5;s6;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;

Duplicates ChEBI34908_t0;ChEBI34908_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34908_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34908_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34908_t0.sdf

Formula	C₆Cl₅NO₂
MW	295.34
InChIKey	LKPLKUMXSAEKID-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	15
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	3.34
logP	5.2764
PSA	49.66
MR	58.7335
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.70015
PM7_Total_Energy_ev	-2844.58702
PM7_Electronic_Energy_ev	-14027.79906
PM7_Dipole_Debye	2.63605
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.61
PM7_LUMO_Energy_ev	-2.228
PM7_COSMO_Area_square_ang	228.95
PM7_COSMO_Volue_cubic_ang	251.58
PM7_Electron_Affinity_ev	2.228
PM7_Ionization_Energy_ev	10.61
PM7_Energy_Gap_ev	8.382
PM7_Global_Hardness_ev	4.191
PM7_Global_Softness_ev	0.23860653781913624
PM7_Chemical_Potential_ev	-6.419
PM7_Electronigativity_ev	6.419
PM7_Back_Donation_Energy_ev	-1.04775
PM7_Electrophilicity_ev	4.915719518014794
OPENEYE_Name	1,2,3,4,5-pentachloro-6-nitro-benzene
SMILES	c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-]
Canonical_SMILES	Clc1c(Cl)c([N](=O)O)c(c(c1Cl)Cl)Cl
InChI	1/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9
InChI_3D	1S/C6HCl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9/h(H,13,14)
AuxInfo	1/0/N:6,4,5,2,3,1,14,12,13,10,11,7,8,9/E:(2,3)(4,5)(8,9)(10,11)(13,14)/CRV:12.5/rA:14nCCCCCCN+O-OClClClClCl/rB:d1;s1;s2;d3;d4s5;s1;s7;d7;s2;s3;s4;s5;s6;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;
Duplicates	ChEBI34908_t0;ChEBI34908_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34908_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34908_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34908_t0.sdf