CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188541 (102847)

Formula C₁₉H₂₄O₂S

MW 316.46

InChIKey WAAVMZLJRXYRMA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.27

logP 5.2797

PSA 65.54

MR 94.7565

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.48582

PM7_Total_Energy_ev -3425.17458

PM7_Electronic_Energy_ev -27391.30011

PM7_Dipole_Debye 2.00041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.111

PM7_LUMO_Energy_ev -0.984

PM7_COSMO_Area_square_ang 342.35

PM7_COSMO_Volue_cubic_ang 406.15

PM7_Electron_Affinity_ev 0.984

PM7_Ionization_Energy_ev 9.111

PM7_Energy_Gap_ev 8.127

PM7_Global_Hardness_ev 4.0635

PM7_Global_Softness_ev 0.2460932693490833

PM7_Chemical_Potential_ev -5.0475

PM7_Electronigativity_ev 5.0475

PM7_Back_Donation_Energy_ev -1.015875

PM7_Electrophilicity_ev 3.134890642303433

OPENEYE_Name (3,5-di~{tert}-butyl-4-hydroxy-phenyl)-(2-thienyl)methanone

SMILES c1cc(sc1)C(=O)c2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C

Canonical_SMILES O=C(c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)c1cccs1

InChI 1/C19H24O2S/c1-18(2,3)13-10-12(16(20)15-8-7-9-22-15)11-14(17(13)21)19(4,5)6/h7-11,21H,1-6H3

InChI_3D 1S/C19H24O2S/c1-18(2,3)13-10-12(16(20)15-8-7-9-22-15)11-14(17(13)21)19(4,5)6/h7-11,21H,1-6H3

AuxInfo 1/0/N:12,13,14,15,16,17,1,2,5,3,4,6,7,8,10,11,9,18,19,20,21,22/E:(1,2,3,4,5,6)(10,11)(13,14)(18,19)/rA:46nCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d1;d3s4;s3;d4;d7s8;d2;s6s10;;;;;;;s7s12s13s14;s8s15s16s17;d11;s9;s5s10;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s21;/rC:;1.0015,0,0;3.9576,.8998,0;2.7949,-.388,0;-.3065,.9518,0;3.007,.5893,0;4.7037,.2261,0;3.5409,-1.0616,0;4.4991,-.758,0;1.3133,.9518,0;2.2648,1.2595,0;6.6777,-.1811,0;7.3178,1.08,0;6.0567,1.72,0;4.1469,-2.9839,0;2.1924,-2.5596,0;2.9575,-3.749,0;6.3672,.7695,0;3.1696,-2.7718,0;2.4741,2.2373,0;5.2413,-1.4282,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;4.0615,1.3888,0;2.3189,-.5411,0;-.7821,1.1061,0;7.153,-.0259,0;6.2024,-.3364,0;6.8329,-.6564,0;7.1625,1.5552,0;7.473,.6047,0;7.7931,1.2352,0;6.532,1.8753,0;5.5814,1.5648,0;5.9015,2.1953,0;4.253,-2.4953,0;4.0408,-3.4726,0;4.6355,-3.09,0;2.0863,-3.0482,0;2.2985,-2.071,0;1.7038,-2.4535,0;3.4461,-3.8551,0;2.4689,-3.6429,0;2.8514,-4.2376,0;5.7171,-1.2743,0;

Duplicates ChEBI188541

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188541.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188541.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188541.sdf

Formula	C₁₉H₂₄O₂S
MW	316.46
InChIKey	WAAVMZLJRXYRMA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.27
logP	5.2797
PSA	65.54
MR	94.7565
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.48582
PM7_Total_Energy_ev	-3425.17458
PM7_Electronic_Energy_ev	-27391.30011
PM7_Dipole_Debye	2.00041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.111
PM7_LUMO_Energy_ev	-0.984
PM7_COSMO_Area_square_ang	342.35
PM7_COSMO_Volue_cubic_ang	406.15
PM7_Electron_Affinity_ev	0.984
PM7_Ionization_Energy_ev	9.111
PM7_Energy_Gap_ev	8.127
PM7_Global_Hardness_ev	4.0635
PM7_Global_Softness_ev	0.2460932693490833
PM7_Chemical_Potential_ev	-5.0475
PM7_Electronigativity_ev	5.0475
PM7_Back_Donation_Energy_ev	-1.015875
PM7_Electrophilicity_ev	3.134890642303433
OPENEYE_Name	(3,5-di~{tert}-butyl-4-hydroxy-phenyl)-(2-thienyl)methanone
SMILES	c1cc(sc1)C(=O)c2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C
Canonical_SMILES	O=C(c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)c1cccs1
InChI	1/C19H24O2S/c1-18(2,3)13-10-12(16(20)15-8-7-9-22-15)11-14(17(13)21)19(4,5)6/h7-11,21H,1-6H3
InChI_3D	1S/C19H24O2S/c1-18(2,3)13-10-12(16(20)15-8-7-9-22-15)11-14(17(13)21)19(4,5)6/h7-11,21H,1-6H3
AuxInfo	1/0/N:12,13,14,15,16,17,1,2,5,3,4,6,7,8,10,11,9,18,19,20,21,22/E:(1,2,3,4,5,6)(10,11)(13,14)(18,19)/rA:46nCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d1;d3s4;s3;d4;d7s8;d2;s6s10;;;;;;;s7s12s13s14;s8s15s16s17;d11;s9;s5s10;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s21;/rC:;1.0015,0,0;3.9576,.8998,0;2.7949,-.388,0;-.3065,.9518,0;3.007,.5893,0;4.7037,.2261,0;3.5409,-1.0616,0;4.4991,-.758,0;1.3133,.9518,0;2.2648,1.2595,0;6.6777,-.1811,0;7.3178,1.08,0;6.0567,1.72,0;4.1469,-2.9839,0;2.1924,-2.5596,0;2.9575,-3.749,0;6.3672,.7695,0;3.1696,-2.7718,0;2.4741,2.2373,0;5.2413,-1.4282,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;4.0615,1.3888,0;2.3189,-.5411,0;-.7821,1.1061,0;7.153,-.0259,0;6.2024,-.3364,0;6.8329,-.6564,0;7.1625,1.5552,0;7.473,.6047,0;7.7931,1.2352,0;6.532,1.8753,0;5.5814,1.5648,0;5.9015,2.1953,0;4.253,-2.4953,0;4.0408,-3.4726,0;4.6355,-3.09,0;2.0863,-3.0482,0;2.2985,-2.071,0;1.7038,-2.4535,0;3.4461,-3.8551,0;2.4689,-3.6429,0;2.8514,-4.2376,0;5.7171,-1.2743,0;
Duplicates	ChEBI188541
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188541.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188541.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188541.sdf