CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28410 (8198)

Formula C₁₄H₁₂Cl₂O

MW 267.15

InChIKey ZVIDYKRNLNAXFT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 4.17

logP 4.1176

PSA 20.23

MR 71.8838

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.65989

PM7_Total_Energy_ev -2710.30889

PM7_Electronic_Energy_ev -16789.15637

PM7_Dipole_Debye 2.9323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.584

PM7_LUMO_Energy_ev -0.479

PM7_COSMO_Area_square_ang 278.23

PM7_COSMO_Volue_cubic_ang 305

PM7_Electron_Affinity_ev 0.479

PM7_Ionization_Energy_ev 9.584

PM7_Energy_Gap_ev 9.105

PM7_Global_Hardness_ev 4.5525

PM7_Global_Softness_ev 0.21965952773201539

PM7_Chemical_Potential_ev -5.0315

PM7_Electronigativity_ev 5.0315

PM7_Back_Donation_Energy_ev -1.138125

PM7_Electrophilicity_ev 2.780449450851181

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

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

Canonical_SMILES OCC(c1ccc(cc1)Cl)c1ccc(cc1)Cl

InChI 1/C14H12Cl2O/c15-12-5-1-10(2-6-12)14(9-17)11-3-7-13(16)8-4-11/h1-8,14,17H,9H2

InChI_3D 1S/C14H12Cl2O/c15-12-5-1-10(2-6-12)14(9-17)11-3-7-13(16)8-4-11/h1-8,14,17H,9H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,13,9,10,11,12,14,16,17,15/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(15,16)/rA:29nCCCCCCCCCCCCCCOClClHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9s10s13;s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;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;1,-1.75,0;0,-1.75,0;2,-1.75,0;0,3.0104,0;0,-6.5104,0;-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,-1.25,0;1,-2.25,0;-.5,-1.75,0;2.25,-1.317,0;

Duplicates ChEBI28410

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28410.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28410.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28410.sdf

Formula	C₁₄H₁₂Cl₂O
MW	267.15
InChIKey	ZVIDYKRNLNAXFT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	4.17
logP	4.1176
PSA	20.23
MR	71.8838
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.65989
PM7_Total_Energy_ev	-2710.30889
PM7_Electronic_Energy_ev	-16789.15637
PM7_Dipole_Debye	2.9323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.584
PM7_LUMO_Energy_ev	-0.479
PM7_COSMO_Area_square_ang	278.23
PM7_COSMO_Volue_cubic_ang	305
PM7_Electron_Affinity_ev	0.479
PM7_Ionization_Energy_ev	9.584
PM7_Energy_Gap_ev	9.105
PM7_Global_Hardness_ev	4.5525
PM7_Global_Softness_ev	0.21965952773201539
PM7_Chemical_Potential_ev	-5.0315
PM7_Electronigativity_ev	5.0315
PM7_Back_Donation_Energy_ev	-1.138125
PM7_Electrophilicity_ev	2.780449450851181
OPENEYE_Name	2,2-bis(4-chlorophenyl)ethanol
SMILES	c1cc(ccc1C(c2ccc(cc2)Cl)CO)Cl
Canonical_SMILES	OCC(c1ccc(cc1)Cl)c1ccc(cc1)Cl
InChI	1/C14H12Cl2O/c15-12-5-1-10(2-6-12)14(9-17)11-3-7-13(16)8-4-11/h1-8,14,17H,9H2
InChI_3D	1S/C14H12Cl2O/c15-12-5-1-10(2-6-12)14(9-17)11-3-7-13(16)8-4-11/h1-8,14,17H,9H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,13,9,10,11,12,14,16,17,15/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(15,16)/rA:29nCCCCCCCCCCCCCCOClClHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9s10s13;s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;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;1,-1.75,0;0,-1.75,0;2,-1.75,0;0,3.0104,0;0,-6.5104,0;-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,-1.25,0;1,-2.25,0;-.5,-1.75,0;2.25,-1.317,0;
Duplicates	ChEBI28410
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28410.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28410.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28410.sdf