CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34692 (11172)

Formula C₁₄H₉Cl₅O

MW 370.49

InChIKey UOAMTSKGCBMZTC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.64

logP 5.5995

PSA 20.23

MR 86.1928

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.6612

PM7_Total_Energy_ev -3470.368

PM7_Electronic_Energy_ev -23153.51433

PM7_Dipole_Debye 1.49477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.018

PM7_LUMO_Energy_ev -1.108

PM7_COSMO_Area_square_ang 311.02

PM7_COSMO_Volue_cubic_ang 368.37

PM7_Electron_Affinity_ev 1.108

PM7_Ionization_Energy_ev 10.018

PM7_Energy_Gap_ev 8.91

PM7_Global_Hardness_ev 4.455

PM7_Global_Softness_ev 0.2244668911335578

PM7_Chemical_Potential_ev -5.563

PM7_Electronigativity_ev 5.563

PM7_Back_Donation_Energy_ev -1.11375

PM7_Electrophilicity_ev 3.473284960718294

OPENEYE_Name 2,2,2-trichloro-1,1-bis(4-chlorophenyl)ethanol

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

Canonical_SMILES OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl

InChI 1/C14H9Cl5O/c15-11-5-1-9(2-6-11)13(20,14(17,18)19)10-3-7-12(16)8-4-10/h1-8,20H

InChI_3D 1S/C14H9Cl5O/c15-11-5-1-9(2-6-11)13(20,14(17,18)19)10-3-7-12(16)8-4-10/h1-8,20H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,16,17,18,19,20,15/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(15,16)(17,18,19)/rA:29nCCCCCCCCCCCCCCOClClClClClHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9s10;s13;s13;s11;s12;s14;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;/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;-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;-1.25,-2.183,0;

Duplicates ChEBI34692

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34692.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34692.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34692.sdf

Formula	C₁₄H₉Cl₅O
MW	370.49
InChIKey	UOAMTSKGCBMZTC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.64
logP	5.5995
PSA	20.23
MR	86.1928
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.6612
PM7_Total_Energy_ev	-3470.368
PM7_Electronic_Energy_ev	-23153.51433
PM7_Dipole_Debye	1.49477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.018
PM7_LUMO_Energy_ev	-1.108
PM7_COSMO_Area_square_ang	311.02
PM7_COSMO_Volue_cubic_ang	368.37
PM7_Electron_Affinity_ev	1.108
PM7_Ionization_Energy_ev	10.018
PM7_Energy_Gap_ev	8.91
PM7_Global_Hardness_ev	4.455
PM7_Global_Softness_ev	0.2244668911335578
PM7_Chemical_Potential_ev	-5.563
PM7_Electronigativity_ev	5.563
PM7_Back_Donation_Energy_ev	-1.11375
PM7_Electrophilicity_ev	3.473284960718294
OPENEYE_Name	2,2,2-trichloro-1,1-bis(4-chlorophenyl)ethanol
SMILES	c1cc(ccc1C(c2ccc(cc2)Cl)(C(Cl)(Cl)Cl)O)Cl
Canonical_SMILES	OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl
InChI	1/C14H9Cl5O/c15-11-5-1-9(2-6-11)13(20,14(17,18)19)10-3-7-12(16)8-4-10/h1-8,20H
InChI_3D	1S/C14H9Cl5O/c15-11-5-1-9(2-6-11)13(20,14(17,18)19)10-3-7-12(16)8-4-10/h1-8,20H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,16,17,18,19,20,15/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(15,16)(17,18,19)/rA:29nCCCCCCCCCCCCCCOClClClClClHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9s10;s13;s13;s11;s12;s14;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;/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;-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;-1.25,-2.183,0;
Duplicates	ChEBI34692
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34692.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34692.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34692.sdf