CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192618 (106176)

Formula C₁₅H₁₁ClOS

MW 274.76

InChIKey FDDBYOCZLOQIKX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.75

logP 4.8287

PSA 42.37

MR 77.2215

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.00696

PM7_Total_Energy_ev -2728.83688

PM7_Electronic_Energy_ev -16204.32658

PM7_Dipole_Debye 2.43175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.956

PM7_LUMO_Energy_ev -1.001

PM7_COSMO_Area_square_ang 299.07

PM7_COSMO_Volue_cubic_ang 316.36

PM7_Electron_Affinity_ev 1.001

PM7_Ionization_Energy_ev 8.956

PM7_Energy_Gap_ev 7.955

PM7_Global_Hardness_ev 3.9775

PM7_Global_Softness_ev 0.251414204902577

PM7_Chemical_Potential_ev -4.9785

PM7_Electronigativity_ev 4.9785

PM7_Back_Donation_Energy_ev -0.994375

PM7_Electrophilicity_ev 3.1157086423632934

OPENEYE_Name (~{E})-3-(4-chlorophenyl)sulfanyl-1-phenyl-prop-2-en-1-one

SMILES c1ccc(cc1)C(=O)C=CSc2ccc(cc2)Cl

Canonical_SMILES Clc1ccc(cc1)S/C=C/C(=O)c1ccccc1

InChI 1/C15H11ClOS/c16-13-6-8-14(9-7-13)18-11-10-15(17)12-4-2-1-3-5-12/h1-11H

InChI_3D 1S/C15H11ClOS/c16-13-6-8-14(9-7-13)18-11-10-15(17)12-4-2-1-3-5-12/h1-11H/b11-10+

AuxInfo 1/0/N:1,2,3,4,5,8,9,6,7,13,14,10,12,11,15,18,16,17/E:(2,3)(4,5)(6,7)(8,9)/rA:29nCCCCCCCCCCCCCCCOSClHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;w13;s10s13;d15;s11s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5996,6.5079,0;-.8646,6.5079,0;-2.5996,7.5131,0;-.8646,7.5131,0;0,2.0104,0;-1.7321,6.0104,0;-1.7321,8.0208,0;-.866,3.5104,0;-.866,4.5104,0;0,3.0104,0;.866,3.5104,0;-1.7321,5.0104,0;-1.7321,9.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0322,6.2573,0;-.4319,6.2573,0;-3.0333,7.7618,0;-.4308,7.7618,0;-1.299,3.2604,0;-.433,4.7604,0;

Duplicates ChEBI192618

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192618.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192618.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192618.sdf

Formula	C₁₅H₁₁ClOS
MW	274.76
InChIKey	FDDBYOCZLOQIKX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.75
logP	4.8287
PSA	42.37
MR	77.2215
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.00696
PM7_Total_Energy_ev	-2728.83688
PM7_Electronic_Energy_ev	-16204.32658
PM7_Dipole_Debye	2.43175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.956
PM7_LUMO_Energy_ev	-1.001
PM7_COSMO_Area_square_ang	299.07
PM7_COSMO_Volue_cubic_ang	316.36
PM7_Electron_Affinity_ev	1.001
PM7_Ionization_Energy_ev	8.956
PM7_Energy_Gap_ev	7.955
PM7_Global_Hardness_ev	3.9775
PM7_Global_Softness_ev	0.251414204902577
PM7_Chemical_Potential_ev	-4.9785
PM7_Electronigativity_ev	4.9785
PM7_Back_Donation_Energy_ev	-0.994375
PM7_Electrophilicity_ev	3.1157086423632934
OPENEYE_Name	(~{E})-3-(4-chlorophenyl)sulfanyl-1-phenyl-prop-2-en-1-one
SMILES	c1ccc(cc1)C(=O)C=CSc2ccc(cc2)Cl
Canonical_SMILES	Clc1ccc(cc1)S/C=C/C(=O)c1ccccc1
InChI	1/C15H11ClOS/c16-13-6-8-14(9-7-13)18-11-10-15(17)12-4-2-1-3-5-12/h1-11H
InChI_3D	1S/C15H11ClOS/c16-13-6-8-14(9-7-13)18-11-10-15(17)12-4-2-1-3-5-12/h1-11H/b11-10+
AuxInfo	1/0/N:1,2,3,4,5,8,9,6,7,13,14,10,12,11,15,18,16,17/E:(2,3)(4,5)(6,7)(8,9)/rA:29nCCCCCCCCCCCCCCCOSClHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;w13;s10s13;d15;s11s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5996,6.5079,0;-.8646,6.5079,0;-2.5996,7.5131,0;-.8646,7.5131,0;0,2.0104,0;-1.7321,6.0104,0;-1.7321,8.0208,0;-.866,3.5104,0;-.866,4.5104,0;0,3.0104,0;.866,3.5104,0;-1.7321,5.0104,0;-1.7321,9.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0322,6.2573,0;-.4319,6.2573,0;-3.0333,7.7618,0;-.4308,7.7618,0;-1.299,3.2604,0;-.433,4.7604,0;
Duplicates	ChEBI192618
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192618.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192618.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192618.sdf