CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188776_s0 (103066)

Formula C₁₅H₁₅ClO

MW 246.74

InChIKey HKCXLOUZCXJCPO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

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 4.05

logP 3.7902

PSA 20.23

MR 71.5638

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.53226

PM7_Total_Energy_ev -2607.02581

PM7_Electronic_Energy_ev -17412.88374

PM7_Dipole_Debye 3.81811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.411

PM7_LUMO_Energy_ev -0.09

PM7_COSMO_Area_square_ang 264.37

PM7_COSMO_Volue_cubic_ang 308.71

PM7_Electron_Affinity_ev 0.09

PM7_Ionization_Energy_ev 9.411

PM7_Energy_Gap_ev 9.321

PM7_Global_Hardness_ev 4.6605

PM7_Global_Softness_ev 0.214569252226156

PM7_Chemical_Potential_ev -4.7505

PM7_Electronigativity_ev 4.7505

PM7_Back_Donation_Energy_ev -1.165125

PM7_Electrophilicity_ev 2.421119005471516

OPENEYE_Name (2~{R})-1-(4-chlorophenyl)-2-phenyl-propan-2-ol

SMILES c1ccc(cc1)C(C)(Cc2ccc(cc2)Cl)O

Canonical_SMILES Clc1ccc(cc1)C[C@](c1ccccc1)(O)C

InChI 1/C15H15ClO/c1-15(17,13-5-3-2-4-6-13)11-12-7-9-14(16)10-8-12/h2-10,17H,11H2,1H3

InChI_3D 1S/C15H15ClO/c1-15(17,13-5-3-2-4-6-13)11-12-7-9-14(16)10-8-12/h2-10,17H,11H2,1H3/t15-/m1/s1

AuxInfo 1/0/N:13,1,2,3,4,5,6,7,8,9,14,10,11,12,15,17,16/E:(3,4)(5,6)(7,8)(9,10)/rA:32cCCCCCCCCCCCCCCCOClHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;s10;s11s13s14;s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.4975,4.6279,0;2.4975,2.8929,0;3.5027,4.6279,0;3.5027,2.8929,0;2,3.7604,0;0,2.0104,0;4.0104,3.7604,0;-1,3.7604,0;1,3.7604,0;0,3.7604,0;0,4.7604,0;5.0104,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.2469,5.0605,0;2.2469,2.4603,0;3.7514,5.0616,0;3.7514,2.4592,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;1,3.2604,0;1,4.2604,0;-.433,5.0104,0;

Duplicates ChEBI188776_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188776_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188776_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188776_s0.sdf

Formula	C₁₅H₁₅ClO
MW	246.74
InChIKey	HKCXLOUZCXJCPO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
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	4.05
logP	3.7902
PSA	20.23
MR	71.5638
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.53226
PM7_Total_Energy_ev	-2607.02581
PM7_Electronic_Energy_ev	-17412.88374
PM7_Dipole_Debye	3.81811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.411
PM7_LUMO_Energy_ev	-0.09
PM7_COSMO_Area_square_ang	264.37
PM7_COSMO_Volue_cubic_ang	308.71
PM7_Electron_Affinity_ev	0.09
PM7_Ionization_Energy_ev	9.411
PM7_Energy_Gap_ev	9.321
PM7_Global_Hardness_ev	4.6605
PM7_Global_Softness_ev	0.214569252226156
PM7_Chemical_Potential_ev	-4.7505
PM7_Electronigativity_ev	4.7505
PM7_Back_Donation_Energy_ev	-1.165125
PM7_Electrophilicity_ev	2.421119005471516
OPENEYE_Name	(2~{R})-1-(4-chlorophenyl)-2-phenyl-propan-2-ol
SMILES	c1ccc(cc1)C(C)(Cc2ccc(cc2)Cl)O
Canonical_SMILES	Clc1ccc(cc1)C[C@](c1ccccc1)(O)C
InChI	1/C15H15ClO/c1-15(17,13-5-3-2-4-6-13)11-12-7-9-14(16)10-8-12/h2-10,17H,11H2,1H3
InChI_3D	1S/C15H15ClO/c1-15(17,13-5-3-2-4-6-13)11-12-7-9-14(16)10-8-12/h2-10,17H,11H2,1H3/t15-/m1/s1
AuxInfo	1/0/N:13,1,2,3,4,5,6,7,8,9,14,10,11,12,15,17,16/E:(3,4)(5,6)(7,8)(9,10)/rA:32cCCCCCCCCCCCCCCCOClHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;s10;s11s13s14;s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.4975,4.6279,0;2.4975,2.8929,0;3.5027,4.6279,0;3.5027,2.8929,0;2,3.7604,0;0,2.0104,0;4.0104,3.7604,0;-1,3.7604,0;1,3.7604,0;0,3.7604,0;0,4.7604,0;5.0104,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.2469,5.0605,0;2.2469,2.4603,0;3.7514,5.0616,0;3.7514,2.4592,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;1,3.2604,0;1,4.2604,0;-.433,5.0104,0;
Duplicates	ChEBI188776_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188776_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188776_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188776_s0.sdf