CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34989 (11408)

Formula C₁₉H₁₅ClO

MW 294.78

InChIKey KTVAHLGKTSPDOG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

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 5.26

logP 4.6242

PSA 20.23

MR 86.4368

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.77299

PM7_Total_Energy_ev -3097.36597

PM7_Electronic_Energy_ev -23034.31169

PM7_Dipole_Debye 3.34051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.469

PM7_LUMO_Energy_ev -0.206

PM7_COSMO_Area_square_ang 296.83

PM7_COSMO_Volue_cubic_ang 353.09

PM7_Electron_Affinity_ev 0.206

PM7_Ionization_Energy_ev 9.469

PM7_Energy_Gap_ev 9.263

PM7_Global_Hardness_ev 4.6315

PM7_Global_Softness_ev 0.21591277124041888

PM7_Chemical_Potential_ev -4.8375

PM7_Electronigativity_ev 4.8375

PM7_Back_Donation_Energy_ev -1.157875

PM7_Electrophilicity_ev 2.5263312371801794

OPENEYE_Name (2-chlorophenyl)-diphenyl-methanol

SMILES c1ccc(cc1)C(c2ccccc2)(c3ccccc3Cl)O

Canonical_SMILES Clc1ccccc1C(c1ccccc1)(c1ccccc1)O

InChI 1/C19H15ClO/c20-18-14-8-7-13-17(18)19(21,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,21H

InChI_3D 1S/C19H15ClO/c20-18-14-8-7-13-17(18)19(21,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,21H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,20/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/rA:36nCCCCCCCCCCCCCCCCCCCOClHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;s15s16s17;s19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;/rC:;-3.7604,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,4.6279,0;-3.2629,2.8929,0;3.2501,2.8883,0;3.7551,3.7515,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,4.6279,0;-2.2577,2.8929,0;2.25,2.8884,0;3.2551,4.6235,0;0,2.0104,0;-1.75,3.7604,0;1.75,3.7604,0;2.25,4.6324,0;0,3.7604,0;0,4.7604,0;1.7526,5.4999,0;0,-.5,0;-4.2604,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,5.0605,0;-3.5135,2.4603,0;3.4988,2.4546,0;4.2551,3.7493,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.009,5.0616,0;-2.009,2.4592,0;1.9994,2.4558,0;3.5077,5.055,0;-.433,5.0104,0;

Duplicates ChEBI34989

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34989.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34989.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34989.sdf

Formula	C₁₉H₁₅ClO
MW	294.78
InChIKey	KTVAHLGKTSPDOG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
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	5.26
logP	4.6242
PSA	20.23
MR	86.4368
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.77299
PM7_Total_Energy_ev	-3097.36597
PM7_Electronic_Energy_ev	-23034.31169
PM7_Dipole_Debye	3.34051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.469
PM7_LUMO_Energy_ev	-0.206
PM7_COSMO_Area_square_ang	296.83
PM7_COSMO_Volue_cubic_ang	353.09
PM7_Electron_Affinity_ev	0.206
PM7_Ionization_Energy_ev	9.469
PM7_Energy_Gap_ev	9.263
PM7_Global_Hardness_ev	4.6315
PM7_Global_Softness_ev	0.21591277124041888
PM7_Chemical_Potential_ev	-4.8375
PM7_Electronigativity_ev	4.8375
PM7_Back_Donation_Energy_ev	-1.157875
PM7_Electrophilicity_ev	2.5263312371801794
OPENEYE_Name	(2-chlorophenyl)-diphenyl-methanol
SMILES	c1ccc(cc1)C(c2ccccc2)(c3ccccc3Cl)O
Canonical_SMILES	Clc1ccccc1C(c1ccccc1)(c1ccccc1)O
InChI	1/C19H15ClO/c20-18-14-8-7-13-17(18)19(21,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,21H
InChI_3D	1S/C19H15ClO/c20-18-14-8-7-13-17(18)19(21,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,21H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,20/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)/rA:36nCCCCCCCCCCCCCCCCCCCOClHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;s15s16s17;s19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;/rC:;-3.7604,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,4.6279,0;-3.2629,2.8929,0;3.2501,2.8883,0;3.7551,3.7515,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,4.6279,0;-2.2577,2.8929,0;2.25,2.8884,0;3.2551,4.6235,0;0,2.0104,0;-1.75,3.7604,0;1.75,3.7604,0;2.25,4.6324,0;0,3.7604,0;0,4.7604,0;1.7526,5.4999,0;0,-.5,0;-4.2604,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,5.0605,0;-3.5135,2.4603,0;3.4988,2.4546,0;4.2551,3.7493,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.009,5.0616,0;-2.009,2.4592,0;1.9994,2.4558,0;3.5077,5.055,0;-.433,5.0104,0;
Duplicates	ChEBI34989
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34989.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34989.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34989.sdf