CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190399 (104457)

Formula C₁₃H₁₀Cl₂O

MW 253.13

InChIKey PHUYGURFBULKPA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 27

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 0

XLogP3 0

XLogP 4.19

logP 4.0751

PSA 20.23

MR 67.0768

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.88742

PM7_Total_Energy_ev -2560.51928

PM7_Electronic_Energy_ev -15046.61408

PM7_Dipole_Debye 2.23548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.683

PM7_LUMO_Energy_ev -0.717

PM7_COSMO_Area_square_ang 261.66

PM7_COSMO_Volue_cubic_ang 282.34

PM7_Electron_Affinity_ev 0.717

PM7_Ionization_Energy_ev 9.683

PM7_Energy_Gap_ev 8.966

PM7_Global_Hardness_ev 4.483

PM7_Global_Softness_ev 0.2230649118893598

PM7_Chemical_Potential_ev -5.2

PM7_Electronigativity_ev 5.2

PM7_Back_Donation_Energy_ev -1.12075

PM7_Electrophilicity_ev 3.0158376087441447

OPENEYE_Name bis(4-chlorophenyl)methanol

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

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

InChI 1/C13H10Cl2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,13,16H

InChI_3D 1S/C13H10Cl2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,13,16H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,15,16,14/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)/rA:26nCCCCCCCCCCCCCOClClHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9s10;s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.2475,0;-.8675,-3.2475,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-4.2527,0;-.8675,-4.2527,0;;0,-2.75,0;0,2.0104,0;0,-4.7604,0;0,-1.75,0;1,-1.75,0;0,3.0104,0;0,-5.7604,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-2.9969,0;-1.3001,-2.9969,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-4.5014,0;-1.3012,-4.5014,0;-.5,-1.75,0;1.25,-1.317,0;

Duplicates ChEBI190399

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190399.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190399.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190399.sdf

Formula	C₁₃H₁₀Cl₂O
MW	253.13
InChIKey	PHUYGURFBULKPA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	27
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	0
XLogP3	0
XLogP	4.19
logP	4.0751
PSA	20.23
MR	67.0768
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.88742
PM7_Total_Energy_ev	-2560.51928
PM7_Electronic_Energy_ev	-15046.61408
PM7_Dipole_Debye	2.23548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.683
PM7_LUMO_Energy_ev	-0.717
PM7_COSMO_Area_square_ang	261.66
PM7_COSMO_Volue_cubic_ang	282.34
PM7_Electron_Affinity_ev	0.717
PM7_Ionization_Energy_ev	9.683
PM7_Energy_Gap_ev	8.966
PM7_Global_Hardness_ev	4.483
PM7_Global_Softness_ev	0.2230649118893598
PM7_Chemical_Potential_ev	-5.2
PM7_Electronigativity_ev	5.2
PM7_Back_Donation_Energy_ev	-1.12075
PM7_Electrophilicity_ev	3.0158376087441447
OPENEYE_Name	bis(4-chlorophenyl)methanol
SMILES	c1cc(ccc1C(c2ccc(cc2)Cl)O)Cl
Canonical_SMILES	OC(c1ccc(cc1)Cl)c1ccc(cc1)Cl
InChI	1/C13H10Cl2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,13,16H
InChI_3D	1S/C13H10Cl2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,13,16H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,15,16,14/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)/rA:26nCCCCCCCCCCCCCOClClHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9s10;s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.2475,0;-.8675,-3.2475,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-4.2527,0;-.8675,-4.2527,0;;0,-2.75,0;0,2.0104,0;0,-4.7604,0;0,-1.75,0;1,-1.75,0;0,3.0104,0;0,-5.7604,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-2.9969,0;-1.3001,-2.9969,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-4.5014,0;-1.3012,-4.5014,0;-.5,-1.75,0;1.25,-1.317,0;
Duplicates	ChEBI190399
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190399.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190399.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190399.sdf