CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13424 (11173)

Formula C₁₄H₉Cl₅

MW 354.49

InChIKey YVGGHNCTFXOJCH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

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 5.55644

PM7_Total_Energy_ev -3175.23379

PM7_Electronic_Energy_ev -20544.59804

PM7_Dipole_Debye 1.45642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.92

PM7_LUMO_Energy_ev -1.053

PM7_COSMO_Area_square_ang 309.62

PM7_COSMO_Volue_cubic_ang 360.71

PM7_Electron_Affinity_ev 1.053

PM7_Ionization_Energy_ev 9.92

PM7_Energy_Gap_ev 8.867

PM7_Global_Hardness_ev 4.4335

PM7_Global_Softness_ev 0.22555543024698319

PM7_Chemical_Potential_ev -5.4865

PM7_Electronigativity_ev 5.4865

PM7_Back_Donation_Energy_ev -1.108375

PM7_Electrophilicity_ev 3.394798945528364

OPENEYE_Name 1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene

SMILES c1cc(ccc1C(c2ccc(cc2)Cl)C(Cl)(Cl)Cl)Cl

Canonical_SMILES ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(15,16)(17,18,19)/rA:28nCCCCCCCCCCCCCCClClClClClHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9s10;s13;s11;s12;s14;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.9975,0;-.8675,-3.9975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-5.0027,0;-.8675,-5.0027,0;;0,-3.5,0;0,2.0104,0;0,-5.5104,0;0,-1.75,0;1,-1.75,0;0,3.0104,0;0,-6.5104,0;1,-.75,0;1,-2.75,0;2,-1.75,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-3.7469,0;-1.3001,-3.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-5.2514,0;-1.3012,-5.2514,0;-.5,-1.75,0;

Duplicates DB13424

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13424.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13424.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13424.sdf

Formula	C₁₄H₉Cl₅
MW	354.49
InChIKey	YVGGHNCTFXOJCH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
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	5.55644
PM7_Total_Energy_ev	-3175.23379
PM7_Electronic_Energy_ev	-20544.59804
PM7_Dipole_Debye	1.45642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.92
PM7_LUMO_Energy_ev	-1.053
PM7_COSMO_Area_square_ang	309.62
PM7_COSMO_Volue_cubic_ang	360.71
PM7_Electron_Affinity_ev	1.053
PM7_Ionization_Energy_ev	9.92
PM7_Energy_Gap_ev	8.867
PM7_Global_Hardness_ev	4.4335
PM7_Global_Softness_ev	0.22555543024698319
PM7_Chemical_Potential_ev	-5.4865
PM7_Electronigativity_ev	5.4865
PM7_Back_Donation_Energy_ev	-1.108375
PM7_Electrophilicity_ev	3.394798945528364
OPENEYE_Name	1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene
SMILES	c1cc(ccc1C(c2ccc(cc2)Cl)C(Cl)(Cl)Cl)Cl
Canonical_SMILES	ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl
InChI	1/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H
InChI_3D	1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(15,16)(17,18,19)/rA:28nCCCCCCCCCCCCCCClClClClClHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9s10;s13;s11;s12;s14;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.9975,0;-.8675,-3.9975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-5.0027,0;-.8675,-5.0027,0;;0,-3.5,0;0,2.0104,0;0,-5.5104,0;0,-1.75,0;1,-1.75,0;0,3.0104,0;0,-6.5104,0;1,-.75,0;1,-2.75,0;2,-1.75,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-3.7469,0;-1.3001,-3.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-5.2514,0;-1.3012,-5.2514,0;-.5,-1.75,0;
Duplicates	DB13424
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13424.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13424.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13424.sdf