CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190977 (104843)

Formula C₁₅H₁₂O₂S

MW 256.32

InChIKey QWLHSFULTXXQLE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 3.3297

PSA 54.54

MR 73.396

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.61296

PM7_Total_Energy_ev -2770.14091

PM7_Electronic_Energy_ev -16046.54126

PM7_Dipole_Debye 2.283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.027

PM7_LUMO_Energy_ev -0.945

PM7_COSMO_Area_square_ang 298.23

PM7_COSMO_Volue_cubic_ang 305.97

PM7_Electron_Affinity_ev 0.945

PM7_Ionization_Energy_ev 9.027

PM7_Energy_Gap_ev 8.082

PM7_Global_Hardness_ev 4.041

PM7_Global_Softness_ev 0.24746349913387775

PM7_Chemical_Potential_ev -4.986

PM7_Electronigativity_ev 4.986

PM7_Back_Donation_Energy_ev -1.01025

PM7_Electrophilicity_ev 3.0759955456570154

OPENEYE_Name 3-(5-phenyl-2-thienyl)prop-2-ynyl acetate

SMILES C(#CCOC(=O)C)c1ccc(s1)c2ccccc2

Canonical_SMILES CC(=O)OCC#Cc1ccc(s1)c1ccccc1

InChI 1/C15H12O2S/c1-12(16)17-11-5-8-14-9-10-15(18-14)13-6-3-2-4-7-13/h2-4,6-7,9-10H,11H2,1H3

InChI_3D 1S/C15H12O2S/c1-12(16)17-11-5-8-14-9-10-15(18-14)13-6-3-2-4-7-13/h2-4,6-7,9-10H,11H2,1H3

AuxInfo 1/0/N:14,3,4,5,2,7,8,1,6,9,15,13,11,10,12,16,17,18/E:(3,4)(6,7)/rA:30nCCCCCCCCCCCCCCCOOSHHHHHHHHHHHH/rB:t1;;d3;s3;;s4;d5;s6;s1d6;d7s8;d9s11;;s13;s2;d13;s13s15;s10s12;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;/rC:-1.2577,1.2604,0;-2.2089,1.5691,0;4.1777,1.8781,0;3.9712,.8996,0;3.4374,2.5504,0;;3.0148,.5903,0;2.4809,2.2411,0;1.0015,0,0;-.3065,.9518,0;2.2648,1.2595,0;1.3133,.9518,0;-4.3195,3.1644,0;-3.5767,3.8338,0;-3.1601,1.8777,0;-5.2707,3.473,0;-4.1112,2.1863,0;.5008,1.5426,0;4.6534,2.0319,0;4.3428,.565,0;3.5427,3.0392,0;-.2944,-.4041,0;2.9116,.101,0;2.1108,2.5773,0;1.2949,-.4049,0;-3.9114,4.2052,0;-3.242,3.4624,0;-3.2052,4.1685,0;-3.0057,2.3533,0;-3.3144,1.4021,0;

Duplicates ChEBI190977

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190977.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190977.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190977.sdf

Formula	C₁₅H₁₂O₂S
MW	256.32
InChIKey	QWLHSFULTXXQLE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	3.3297
PSA	54.54
MR	73.396
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.61296
PM7_Total_Energy_ev	-2770.14091
PM7_Electronic_Energy_ev	-16046.54126
PM7_Dipole_Debye	2.283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.027
PM7_LUMO_Energy_ev	-0.945
PM7_COSMO_Area_square_ang	298.23
PM7_COSMO_Volue_cubic_ang	305.97
PM7_Electron_Affinity_ev	0.945
PM7_Ionization_Energy_ev	9.027
PM7_Energy_Gap_ev	8.082
PM7_Global_Hardness_ev	4.041
PM7_Global_Softness_ev	0.24746349913387775
PM7_Chemical_Potential_ev	-4.986
PM7_Electronigativity_ev	4.986
PM7_Back_Donation_Energy_ev	-1.01025
PM7_Electrophilicity_ev	3.0759955456570154
OPENEYE_Name	3-(5-phenyl-2-thienyl)prop-2-ynyl acetate
SMILES	C(#CCOC(=O)C)c1ccc(s1)c2ccccc2
Canonical_SMILES	CC(=O)OCC#Cc1ccc(s1)c1ccccc1
InChI	1/C15H12O2S/c1-12(16)17-11-5-8-14-9-10-15(18-14)13-6-3-2-4-7-13/h2-4,6-7,9-10H,11H2,1H3
InChI_3D	1S/C15H12O2S/c1-12(16)17-11-5-8-14-9-10-15(18-14)13-6-3-2-4-7-13/h2-4,6-7,9-10H,11H2,1H3
AuxInfo	1/0/N:14,3,4,5,2,7,8,1,6,9,15,13,11,10,12,16,17,18/E:(3,4)(6,7)/rA:30nCCCCCCCCCCCCCCCOOSHHHHHHHHHHHH/rB:t1;;d3;s3;;s4;d5;s6;s1d6;d7s8;d9s11;;s13;s2;d13;s13s15;s10s12;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;/rC:-1.2577,1.2604,0;-2.2089,1.5691,0;4.1777,1.8781,0;3.9712,.8996,0;3.4374,2.5504,0;;3.0148,.5903,0;2.4809,2.2411,0;1.0015,0,0;-.3065,.9518,0;2.2648,1.2595,0;1.3133,.9518,0;-4.3195,3.1644,0;-3.5767,3.8338,0;-3.1601,1.8777,0;-5.2707,3.473,0;-4.1112,2.1863,0;.5008,1.5426,0;4.6534,2.0319,0;4.3428,.565,0;3.5427,3.0392,0;-.2944,-.4041,0;2.9116,.101,0;2.1108,2.5773,0;1.2949,-.4049,0;-3.9114,4.2052,0;-3.242,3.4624,0;-3.2052,4.1685,0;-3.0057,2.3533,0;-3.3144,1.4021,0;
Duplicates	ChEBI190977
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190977.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190977.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190977.sdf