CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189465 (103665)

Formula C₁₈H₁₈O₄S

MW 330.4

InChIKey MTMKZABGIQJAEX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 4.4684

PSA 82.98

MR 90.638

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.49859

PM7_Total_Energy_ev -3810.56068

PM7_Electronic_Energy_ev -28436.07426

PM7_Dipole_Debye 4.26676

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.633

PM7_LUMO_Energy_ev -0.448

PM7_COSMO_Area_square_ang 323.13

PM7_COSMO_Volue_cubic_ang 409.33

PM7_Electron_Affinity_ev 0.448

PM7_Ionization_Energy_ev 9.633

PM7_Energy_Gap_ev 9.185

PM7_Global_Hardness_ev 4.5925

PM7_Global_Softness_ev 0.21774632553075668

PM7_Chemical_Potential_ev -5.0405

PM7_Electronigativity_ev 5.0405

PM7_Back_Donation_Energy_ev -1.148125

PM7_Electrophilicity_ev 2.7661012792596624

OPENEYE_Name 2-allyl-4-(3-allyl-4-hydroxy-phenyl)sulfonyl-phenol

SMILES c1cc(cc(c1O)CC=C)S(=O)(=O)c2ccc(c(c2)CC=C)O

Canonical_SMILES C=CCc1cc(ccc1O)S(=O)(=O)c1ccc(c(c1)CC=C)O

InChI 1/C18H18O4S/c1-3-5-13-11-15(7-9-17(13)19)23(21,22)16-8-10-18(20)14(12-16)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2

InChI_3D 1S/C18H18O4S/c1-3-5-13-11-15(7-9-17(13)19)23(21,22)16-8-10-18(20)14(12-16)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2

AuxInfo 1/0/N:13,14,15,16,17,18,3,4,1,2,5,6,7,8,11,12,9,10,21,22,19,20,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:23.6/rA:41nCCCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d7;s2d8;s3d5;s4d6;;;d13;d14;s7s15;s8s16;;;s9;s10;s11s12d19d20;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s21;s22;/rC:-.8675,.4975,0;.8675,5.5233,0;-.8675,1.5027,0;.8675,4.5181,0;.8675,1.5027,0;-.8675,4.5181,0;.8675,.4975,0;-.8675,5.5233,0;;0,6.0208,0;0,2.0104,0;0,4.0104,0;2.5966,-1.505,0;-2.5966,7.5258,0;2.5981,-.505,0;-2.5981,6.5258,0;1.7328,-.0038,0;-1.7328,6.0246,0;-1,3.0104,0;1,3.0104,0;0,-1,0;0,7.0208,0;0,3.0104,0;-1.3001,.2469,0;1.3001,5.7739,0;-1.3012,1.7514,0;1.3012,4.2694,0;1.3012,1.7514,0;-1.3012,4.2694,0;3.0293,-1.7556,0;2.1633,-1.7544,0;-3.0293,7.7764,0;-2.1633,7.7752,0;3.0315,-.2556,0;-3.0315,6.2764,0;1.9834,.4289,0;1.4822,-.4364,0;-1.9834,5.5919,0;-1.4822,6.4572,0;.433,-1.25,0;-.433,7.2708,0;

Duplicates ChEBI189465

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189465.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189465.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189465.sdf

Formula	C₁₈H₁₈O₄S
MW	330.4
InChIKey	MTMKZABGIQJAEX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	4.4684
PSA	82.98
MR	90.638
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.49859
PM7_Total_Energy_ev	-3810.56068
PM7_Electronic_Energy_ev	-28436.07426
PM7_Dipole_Debye	4.26676
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.633
PM7_LUMO_Energy_ev	-0.448
PM7_COSMO_Area_square_ang	323.13
PM7_COSMO_Volue_cubic_ang	409.33
PM7_Electron_Affinity_ev	0.448
PM7_Ionization_Energy_ev	9.633
PM7_Energy_Gap_ev	9.185
PM7_Global_Hardness_ev	4.5925
PM7_Global_Softness_ev	0.21774632553075668
PM7_Chemical_Potential_ev	-5.0405
PM7_Electronigativity_ev	5.0405
PM7_Back_Donation_Energy_ev	-1.148125
PM7_Electrophilicity_ev	2.7661012792596624
OPENEYE_Name	2-allyl-4-(3-allyl-4-hydroxy-phenyl)sulfonyl-phenol
SMILES	c1cc(cc(c1O)CC=C)S(=O)(=O)c2ccc(c(c2)CC=C)O
Canonical_SMILES	C=CCc1cc(ccc1O)S(=O)(=O)c1ccc(c(c1)CC=C)O
InChI	1/C18H18O4S/c1-3-5-13-11-15(7-9-17(13)19)23(21,22)16-8-10-18(20)14(12-16)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2
InChI_3D	1S/C18H18O4S/c1-3-5-13-11-15(7-9-17(13)19)23(21,22)16-8-10-18(20)14(12-16)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2
AuxInfo	1/0/N:13,14,15,16,17,18,3,4,1,2,5,6,7,8,11,12,9,10,21,22,19,20,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:23.6/rA:41nCCCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d7;s2d8;s3d5;s4d6;;;d13;d14;s7s15;s8s16;;;s9;s10;s11s12d19d20;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s21;s22;/rC:-.8675,.4975,0;.8675,5.5233,0;-.8675,1.5027,0;.8675,4.5181,0;.8675,1.5027,0;-.8675,4.5181,0;.8675,.4975,0;-.8675,5.5233,0;;0,6.0208,0;0,2.0104,0;0,4.0104,0;2.5966,-1.505,0;-2.5966,7.5258,0;2.5981,-.505,0;-2.5981,6.5258,0;1.7328,-.0038,0;-1.7328,6.0246,0;-1,3.0104,0;1,3.0104,0;0,-1,0;0,7.0208,0;0,3.0104,0;-1.3001,.2469,0;1.3001,5.7739,0;-1.3012,1.7514,0;1.3012,4.2694,0;1.3012,1.7514,0;-1.3012,4.2694,0;3.0293,-1.7556,0;2.1633,-1.7544,0;-3.0293,7.7764,0;-2.1633,7.7752,0;3.0315,-.2556,0;-3.0315,6.2764,0;1.9834,.4289,0;1.4822,-.4364,0;-1.9834,5.5919,0;-1.4822,6.4572,0;.433,-1.25,0;-.433,7.2708,0;
Duplicates	ChEBI189465
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189465.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189465.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189465.sdf