CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34027_s0 (10617)

Formula C₁₄H₉Cl₅

MW 354.49

InChIKey CVUGPAFCQJIYDT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 1

XLogP3 0

XLogP 6.62

logP 6.4955

PSA 0

MR 85.148

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.88197

PM7_Total_Energy_ev -3175.22756

PM7_Electronic_Energy_ev -20927.78421

PM7_Dipole_Debye 3.11104

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.896

PM7_LUMO_Energy_ev -0.999

PM7_COSMO_Area_square_ang 302.85

PM7_COSMO_Volue_cubic_ang 361.02

PM7_Electron_Affinity_ev 0.999

PM7_Ionization_Energy_ev 9.896

PM7_Energy_Gap_ev 8.897

PM7_Global_Hardness_ev 4.4485

PM7_Global_Softness_ev 0.22479487467685738

PM7_Chemical_Potential_ev -5.4475

PM7_Electronigativity_ev 5.4475

PM7_Back_Donation_Energy_ev -1.112125

PM7_Electrophilicity_ev 3.335422754861189

OPENEYE_Name 1-chloro-2-[(1~{R})-2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene

SMILES c1ccc(c(c1)C(c2ccc(cc2)Cl)C(Cl)(Cl)Cl)Cl

Canonical_SMILES Clc1ccc(cc1)[C@@H](C(Cl)(Cl)Cl)c1ccccc1Cl

InChI 1/C14H9Cl5/c15-10-7-5-9(6-8-10)13(14(17,18)19)11-3-1-2-4-12(11)16/h1-8,13H

InChI_3D 1S/C14H9Cl5/c15-10-7-5-9(6-8-10)13(14(17,18)19)11-3-1-2-4-12(11)16/h1-8,13H/t13-/m1/s1

AuxInfo 1/0/N:1,2,3,6,4,5,7,8,9,11,10,12,13,14,15,16,17,18,19/E:(5,6)(7,8)(17,18,19)/rA:28cCCCCCCCCCCCCCCClClClClClHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;s7d8;d6s10;s9s10;s13;s11;s12;s14;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;4.7668,2.7387,0;3.9038,4.2438,0;-.8675,1.5027,0;5.6389,3.2387,0;4.7758,4.7438,0;3.9037,3.2437,0;.8675,1.5027,0;5.6478,4.2438,0;0,2.0104,0;2.3856,2.3732,0;1.8882,3.2407,0;6.5153,4.7413,0;0,3.0104,0;2.7557,3.7382,0;1.0207,2.7433,0;1.3907,4.1082,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.7646,2.2387,0;3.4711,4.4944,0;-1.3012,1.7514,0;6.0704,2.9862,0;4.7758,5.2438,0;2.6343,1.9395,0;

Duplicates ChEBI34027_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34027_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34027_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34027_s0.sdf

Formula	C₁₄H₉Cl₅
MW	354.49
InChIKey	CVUGPAFCQJIYDT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	1
XLogP3	0
XLogP	6.62
logP	6.4955
PSA	0
MR	85.148
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.88197
PM7_Total_Energy_ev	-3175.22756
PM7_Electronic_Energy_ev	-20927.78421
PM7_Dipole_Debye	3.11104
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.896
PM7_LUMO_Energy_ev	-0.999
PM7_COSMO_Area_square_ang	302.85
PM7_COSMO_Volue_cubic_ang	361.02
PM7_Electron_Affinity_ev	0.999
PM7_Ionization_Energy_ev	9.896
PM7_Energy_Gap_ev	8.897
PM7_Global_Hardness_ev	4.4485
PM7_Global_Softness_ev	0.22479487467685738
PM7_Chemical_Potential_ev	-5.4475
PM7_Electronigativity_ev	5.4475
PM7_Back_Donation_Energy_ev	-1.112125
PM7_Electrophilicity_ev	3.335422754861189
OPENEYE_Name	1-chloro-2-[(1~{R})-2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene
SMILES	c1ccc(c(c1)C(c2ccc(cc2)Cl)C(Cl)(Cl)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1)[C@@H](C(Cl)(Cl)Cl)c1ccccc1Cl
InChI	1/C14H9Cl5/c15-10-7-5-9(6-8-10)13(14(17,18)19)11-3-1-2-4-12(11)16/h1-8,13H
InChI_3D	1S/C14H9Cl5/c15-10-7-5-9(6-8-10)13(14(17,18)19)11-3-1-2-4-12(11)16/h1-8,13H/t13-/m1/s1
AuxInfo	1/0/N:1,2,3,6,4,5,7,8,9,11,10,12,13,14,15,16,17,18,19/E:(5,6)(7,8)(17,18,19)/rA:28cCCCCCCCCCCCCCCClClClClClHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;s7d8;d6s10;s9s10;s13;s11;s12;s14;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;4.7668,2.7387,0;3.9038,4.2438,0;-.8675,1.5027,0;5.6389,3.2387,0;4.7758,4.7438,0;3.9037,3.2437,0;.8675,1.5027,0;5.6478,4.2438,0;0,2.0104,0;2.3856,2.3732,0;1.8882,3.2407,0;6.5153,4.7413,0;0,3.0104,0;2.7557,3.7382,0;1.0207,2.7433,0;1.3907,4.1082,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.7646,2.2387,0;3.4711,4.4944,0;-1.3012,1.7514,0;6.0704,2.9862,0;4.7758,5.2438,0;2.6343,1.9395,0;
Duplicates	ChEBI34027_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34027_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34027_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34027_s0.sdf