CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104901_s0 (5090)

Formula C₁₅H₂₄O₄S

MW 300.41

InChIKey DGQQFMFGQBQZSD-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.17

logP 3.9923

PSA 82.98

MR 80.7786

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.137

PM7_Total_Energy_ev -3525.0158

PM7_Electronic_Energy_ev -26505.25446

PM7_Dipole_Debye 4.83615

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.455

PM7_LUMO_Energy_ev 0.119

PM7_COSMO_Area_square_ang 314.35

PM7_COSMO_Volue_cubic_ang 369.46

PM7_Electron_Affinity_ev -0.119

PM7_Ionization_Energy_ev 9.455

PM7_Energy_Gap_ev 9.574

PM7_Global_Hardness_ev 4.787

PM7_Global_Softness_ev 0.20889910173386256

PM7_Chemical_Potential_ev -4.668

PM7_Electronigativity_ev 4.668

PM7_Back_Donation_Energy_ev -1.19675

PM7_Electrophilicity_ev 2.2759791100898266

OPENEYE_Name (~{E})-[(1~{S},3~{a}~{S},8~{a}~{R})-1-hydroxy-7-isopropyl-1-methyl-2,3,3~{a},5,6,8~{a}-hexahydroazulen-4-ylidene]methanesulfonic acid

SMILES C1=C(CCC(=CS(=O)(=O)O)C2C1C(CC2)(C)O)C(C)C

Canonical_SMILES CC(C1=C[C@@H]2[C@@H](/C(=C/S(=O)(=O)O)/CC1)CC[C@]2(C)O)C

InChI 1/C15H24O4S/c1-10(2)11-4-5-12(9-20(17,18)19)13-6-7-15(3,16)14(13)8-11/h8-10,13-14,16H,4-7H2,1-3H3,(H,17,18,19)/f/h17H

InChI_3D 1S/C15H24O4S/c1-10(2)11-4-5-12(9-20(17,18)19)13-6-7-15(3,16)14(13)8-11/h8-10,13-14,16H,4-7H2,1-3H3,(H,17,18,19)/b12-9+/t13-,14-,15+/m1/s1

AuxInfo 1/1/N:13,14,12,5,6,7,8,1,4,15,2,3,10,9,11,18,16,17,19,20/E:(1,2)(17,18,19)/F:13,14,12,5,6,7,8,1,4,15,2,3,10,9,11,18,19,16,17,20/E:(1,2)(18,19)/CRV:20.6/rA:44cCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s2;s3s5;;s7;s1;s3s7s9;s8s9;s11;;;s2s13s14;;;s11;;s4d16d17s19;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s18;s19;/rC:1.4131,-1.1217,0;.434,-.9043,0;1.4123,1.1345,0;1.7987,2.8413,0;;.4318,.9084,0;3.1582,.8139,0;3.7428,.0008,0;2.1989,-.4923,0;2.2003,.5077,0;3.15,-.8066,0;2.7387,-1.7181,0;.1293,-2.8967,0;-1.2757,-3.0582,0;-.654,-2.275,0;.3856,2.786,0;1.7434,4.2544,0;4.6612,-1.6892,0;.3303,4.1991,0;1.0645,3.5202,0;1.5263,-1.6087,0;2.2763,2.9895,0;-.3907,-.3121,0;-.3918,.3106,0;-.0561,1.0176,0;.4302,1.4084,0;2.957,1.2717,0;3.5924,1.0618,0;4.116,.3335,0;4.1127,-.3356,0;1.7483,-.2755,0;2.2904,.9995,0;3.1944,-1.9238,0;2.2829,-1.5124,0;2.533,-2.1738,0;.4401,-2.5051,0;.5209,-3.2075,0;-.1816,-3.2883,0;-.8841,-3.3691,0;-1.5865,-3.4499,0;-1.6673,-2.7474,0;-1.0456,-1.9641,0;5.0954,-1.4413,0;-.1473,4.0509,0;

Duplicates CHEMBL104901_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104901_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104901_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104901_s0.sdf

Formula	C₁₅H₂₄O₄S
MW	300.41
InChIKey	DGQQFMFGQBQZSD-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.17
logP	3.9923
PSA	82.98
MR	80.7786
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.137
PM7_Total_Energy_ev	-3525.0158
PM7_Electronic_Energy_ev	-26505.25446
PM7_Dipole_Debye	4.83615
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.455
PM7_LUMO_Energy_ev	0.119
PM7_COSMO_Area_square_ang	314.35
PM7_COSMO_Volue_cubic_ang	369.46
PM7_Electron_Affinity_ev	-0.119
PM7_Ionization_Energy_ev	9.455
PM7_Energy_Gap_ev	9.574
PM7_Global_Hardness_ev	4.787
PM7_Global_Softness_ev	0.20889910173386256
PM7_Chemical_Potential_ev	-4.668
PM7_Electronigativity_ev	4.668
PM7_Back_Donation_Energy_ev	-1.19675
PM7_Electrophilicity_ev	2.2759791100898266
OPENEYE_Name	(~{E})-[(1~{S},3~{a}~{S},8~{a}~{R})-1-hydroxy-7-isopropyl-1-methyl-2,3,3~{a},5,6,8~{a}-hexahydroazulen-4-ylidene]methanesulfonic acid
SMILES	C1=C(CCC(=CS(=O)(=O)O)C2C1C(CC2)(C)O)C(C)C
Canonical_SMILES	CC(C1=C[C@@H]2[C@@H](/C(=C/S(=O)(=O)O)/CC1)CC[C@]2(C)O)C
InChI	1/C15H24O4S/c1-10(2)11-4-5-12(9-20(17,18)19)13-6-7-15(3,16)14(13)8-11/h8-10,13-14,16H,4-7H2,1-3H3,(H,17,18,19)/f/h17H
InChI_3D	1S/C15H24O4S/c1-10(2)11-4-5-12(9-20(17,18)19)13-6-7-15(3,16)14(13)8-11/h8-10,13-14,16H,4-7H2,1-3H3,(H,17,18,19)/b12-9+/t13-,14-,15+/m1/s1
AuxInfo	1/1/N:13,14,12,5,6,7,8,1,4,15,2,3,10,9,11,18,16,17,19,20/E:(1,2)(17,18,19)/F:13,14,12,5,6,7,8,1,4,15,2,3,10,9,11,18,19,16,17,20/E:(1,2)(18,19)/CRV:20.6/rA:44cCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s2;s3s5;;s7;s1;s3s7s9;s8s9;s11;;;s2s13s14;;;s11;;s4d16d17s19;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s18;s19;/rC:1.4131,-1.1217,0;.434,-.9043,0;1.4123,1.1345,0;1.7987,2.8413,0;;.4318,.9084,0;3.1582,.8139,0;3.7428,.0008,0;2.1989,-.4923,0;2.2003,.5077,0;3.15,-.8066,0;2.7387,-1.7181,0;.1293,-2.8967,0;-1.2757,-3.0582,0;-.654,-2.275,0;.3856,2.786,0;1.7434,4.2544,0;4.6612,-1.6892,0;.3303,4.1991,0;1.0645,3.5202,0;1.5263,-1.6087,0;2.2763,2.9895,0;-.3907,-.3121,0;-.3918,.3106,0;-.0561,1.0176,0;.4302,1.4084,0;2.957,1.2717,0;3.5924,1.0618,0;4.116,.3335,0;4.1127,-.3356,0;1.7483,-.2755,0;2.2904,.9995,0;3.1944,-1.9238,0;2.2829,-1.5124,0;2.533,-2.1738,0;.4401,-2.5051,0;.5209,-3.2075,0;-.1816,-3.2883,0;-.8841,-3.3691,0;-1.5865,-3.4499,0;-1.6673,-2.7474,0;-1.0456,-1.9641,0;5.0954,-1.4413,0;-.1473,4.0509,0;
Duplicates	CHEMBL104901_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104901_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104901_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104901_s0.sdf