CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183452 (98262)

Formula C₁₅H₁₈O₃S

MW 278.37

InChIKey NDXFVKUYBIAXDF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 4.2799

PSA 51.75

MR 74.572

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.7114

PM7_Total_Energy_ev -3147.83483

PM7_Electronic_Energy_ev -22198.09434

PM7_Dipole_Debye 3.83857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.882

PM7_LUMO_Energy_ev -0.346

PM7_COSMO_Area_square_ang 287.7

PM7_COSMO_Volue_cubic_ang 323.65

PM7_Electron_Affinity_ev 0.346

PM7_Ionization_Energy_ev 9.882

PM7_Energy_Gap_ev 9.536

PM7_Global_Hardness_ev 4.768

PM7_Global_Softness_ev 0.20973154362416108

PM7_Chemical_Potential_ev -5.114

PM7_Electronigativity_ev 5.114

PM7_Back_Donation_Energy_ev -1.192

PM7_Electrophilicity_ev 2.742554110738255

OPENEYE_Name 1-bicyclo[2.2.2]oct-2-enyl 4-methylbenzenesulfonate

SMILES c1cc(ccc1C)S(=O)(=O)OC23C=CC(CC2)CC3

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)O[C@]12CC[C@H](CC1)C=C2

InChI 1/C15H18O3S/c1-12-2-4-14(5-3-12)19(16,17)18-15-9-6-13(7-10-15)8-11-15/h2-6,9,13H,7-8,10-11H2,1H3

InChI_3D 1S/C15H18O3S/c1-12-2-4-14(5-3-12)19(16,17)18-15-9-6-13(7-10-15)8-11-15/h2-6,9,13H,7-8,10-11H2,1H3/t13-,15-

AuxInfo 1/0/N:15,1,2,3,4,7,9,10,8,11,12,5,13,6,14,16,17,18,19/E:(2,3)(4,5)(7,8)(10,11)(16,17)/CRV:19.6/rA:37nCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;s9;s10;s7s9s10;s8s11s12;s5;;;s14;s6d16d17s18;s1;s2;s3;s4;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;/rC:.1154,6.6602,0;-1.6196,6.6602,0;.1154,5.655,0;-1.6196,5.655,0;-.7521,7.1577,0;-.7521,5.1473,0;;.0282,1.4032,0;-1.9631,.0354,0;.4589,.0354,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;-.7521,2.1473,0;-.7521,8.1577,0;.2479,4.1473,0;-1.7521,4.1473,0;-.7521,3.1473,0;-.7521,4.1473,0;.548,6.9108,0;-2.0522,6.9108,0;.5491,5.4063,0;-2.0533,5.4063,0;.4533,-.211,0;.4898,1.5954,0;-2.1332,-.4348,0;-2.4556,.1217,0;.9514,.1217,0;.629,-.4348,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;-.2521,8.1577,0;-1.2521,8.1577,0;-.7521,8.6577,0;

Duplicates ChEBI183452

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183452.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183452.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183452.sdf

Formula	C₁₅H₁₈O₃S
MW	278.37
InChIKey	NDXFVKUYBIAXDF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	4.2799
PSA	51.75
MR	74.572
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.7114
PM7_Total_Energy_ev	-3147.83483
PM7_Electronic_Energy_ev	-22198.09434
PM7_Dipole_Debye	3.83857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.882
PM7_LUMO_Energy_ev	-0.346
PM7_COSMO_Area_square_ang	287.7
PM7_COSMO_Volue_cubic_ang	323.65
PM7_Electron_Affinity_ev	0.346
PM7_Ionization_Energy_ev	9.882
PM7_Energy_Gap_ev	9.536
PM7_Global_Hardness_ev	4.768
PM7_Global_Softness_ev	0.20973154362416108
PM7_Chemical_Potential_ev	-5.114
PM7_Electronigativity_ev	5.114
PM7_Back_Donation_Energy_ev	-1.192
PM7_Electrophilicity_ev	2.742554110738255
OPENEYE_Name	1-bicyclo[2.2.2]oct-2-enyl 4-methylbenzenesulfonate
SMILES	c1cc(ccc1C)S(=O)(=O)OC23C=CC(CC2)CC3
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)O[C@]12CC[C@H](CC1)C=C2
InChI	1/C15H18O3S/c1-12-2-4-14(5-3-12)19(16,17)18-15-9-6-13(7-10-15)8-11-15/h2-6,9,13H,7-8,10-11H2,1H3
InChI_3D	1S/C15H18O3S/c1-12-2-4-14(5-3-12)19(16,17)18-15-9-6-13(7-10-15)8-11-15/h2-6,9,13H,7-8,10-11H2,1H3/t13-,15-
AuxInfo	1/0/N:15,1,2,3,4,7,9,10,8,11,12,5,13,6,14,16,17,18,19/E:(2,3)(4,5)(7,8)(10,11)(16,17)/CRV:19.6/rA:37nCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;s9;s10;s7s9s10;s8s11s12;s5;;;s14;s6d16d17s18;s1;s2;s3;s4;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;/rC:.1154,6.6602,0;-1.6196,6.6602,0;.1154,5.655,0;-1.6196,5.655,0;-.7521,7.1577,0;-.7521,5.1473,0;;.0282,1.4032,0;-1.9631,.0354,0;.4589,.0354,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;-.7521,2.1473,0;-.7521,8.1577,0;.2479,4.1473,0;-1.7521,4.1473,0;-.7521,3.1473,0;-.7521,4.1473,0;.548,6.9108,0;-2.0522,6.9108,0;.5491,5.4063,0;-2.0533,5.4063,0;.4533,-.211,0;.4898,1.5954,0;-2.1332,-.4348,0;-2.4556,.1217,0;.9514,.1217,0;.629,-.4348,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;-.2521,8.1577,0;-1.2521,8.1577,0;-.7521,8.6577,0;
Duplicates	ChEBI183452
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183452.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183452.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183452.sdf