CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180617_s0 (96418)

Formula C₂₀H₂₈O₆S

MW 396.5

InChIKey FYBFDIIAPRHIQS-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP 2.6031

PSA 135.46

MR 105.111

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.0602

PM7_Total_Energy_ev -4782.45227

PM7_Electronic_Energy_ev -39179.21611

PM7_Dipole_Debye 4.11278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.501

PM7_LUMO_Energy_ev -0.292

PM7_COSMO_Area_square_ang 410.4

PM7_COSMO_Volue_cubic_ang 495.53

PM7_Electron_Affinity_ev 0.292

PM7_Ionization_Energy_ev 8.501

PM7_Energy_Gap_ev 8.209

PM7_Global_Hardness_ev 4.1045

PM7_Global_Softness_ev 0.24363503471799244

PM7_Chemical_Potential_ev -4.3965

PM7_Electronigativity_ev 4.3965

PM7_Back_Donation_Energy_ev -1.026125

PM7_Electrophilicity_ev 2.3546366488000974

OPENEYE_Name (~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-[(~{E},3~{S})-3-hydroxy-4-(3-thienyloxy)but-1-enyl]cyclopentyl]hept-5-enoic acid

SMILES c1cscc1OCC(C=CC2C(C(CC2O)O)CC=CCCCC(=O)O)O

Canonical_SMILES OC(=O)CCC/C=CC[C@H]1[C@@H](O)C[C@H]([C@@H]1/C=C/[C@@H](COc1cscc1)O)O

InChI 1/C20H28O6S/c21-14(12-26-15-9-10-27-13-15)7-8-17-16(18(22)11-19(17)23)5-3-1-2-4-6-20(24)25/h1,3,7-10,13-14,16-19,21-23H,2,4-6,11-12H2,(H,24,25)/f/h24H

InChI_3D 1S/C20H28O6S/c21-14(12-26-15-9-10-27-13-15)7-8-17-16(18(22)11-19(17)23)5-3-1-2-4-6-20(24)25/h1,3,7-10,13-14,16-19,21-23H,2,4-6,11-12H2,(H,24,25)/b3-1-,8-7+/t14-,16+,17+,18-,19+/m0/s1

AuxInfo 1/1/N:8,16,7,18,15,17,6,5,1,2,10,19,3,20,4,12,11,14,13,9,25,24,23,21,22,26,27/E:(24,25)/F:8,16,7,18,15,17,6,5,1,2,10,19,3,20,4,12,11,14,13,9,25,24,23,22,21,26,27/rA:55cCCCCCCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;w5;;w7;;;s5;s11;s10s11;s10s12;s7s12;s8;s9;s16s17;;s6s19;d9;s9;s13;s14;s20;s4s19;s2s3;s1;s2;s3;s5;s6;s7;s8;s10;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s23;s24;s25;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.9801,.4133,0;4.5723,-.4997,0;7.1396,-2.2021,0;7.8815,-2.8726,0;7.0427,-6.7837,0;7.384,2.0741,0;6.7207,.5941,0;7.7163,.4867,0;6.5129,1.574,0;8.1232,1.4003,0;7.3493,-1.2243,0;7.6718,-3.8504,0;7.2524,-5.8059,0;7.4621,-4.8281,0;2.583,-.7064,0;3.5776,-.6031,0;7.7846,-7.4542,0;6.091,-7.0909,0;5.8039,3.1739,0;9.6369,.5221,0;3.6809,-1.5977,0;1.5883,-.8097,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;4.6867,.8182,0;4.8657,-.9046,0;6.6638,-2.3557,0;8.3573,-2.719,0;7.7572,2.4069,0;7.0915,2.4797,0;6.7197,.0941,0;8.1917,.3318,0;6.0372,1.42,0;8.4187,1.8036,0;7.8382,-1.3292,0;6.8605,-1.1195,0;7.1829,-3.7455,0;8.1607,-3.9552,0;7.7413,-5.9108,0;6.7635,-5.701,0;6.9732,-4.7233,0;7.951,-4.933,0;2.6346,-1.2037,0;2.5313,-.2091,0;3.5259,-.1057,0;5.9862,-7.5798,0;5.3067,3.227,0;10.0704,.7712,0;4.1375,-1.8016,0;

Duplicates ChEBI180617_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180617_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180617_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180617_s0.sdf

Formula	C₂₀H₂₈O₆S
MW	396.5
InChIKey	FYBFDIIAPRHIQS-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	2.6031
PSA	135.46
MR	105.111
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.0602
PM7_Total_Energy_ev	-4782.45227
PM7_Electronic_Energy_ev	-39179.21611
PM7_Dipole_Debye	4.11278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.501
PM7_LUMO_Energy_ev	-0.292
PM7_COSMO_Area_square_ang	410.4
PM7_COSMO_Volue_cubic_ang	495.53
PM7_Electron_Affinity_ev	0.292
PM7_Ionization_Energy_ev	8.501
PM7_Energy_Gap_ev	8.209
PM7_Global_Hardness_ev	4.1045
PM7_Global_Softness_ev	0.24363503471799244
PM7_Chemical_Potential_ev	-4.3965
PM7_Electronigativity_ev	4.3965
PM7_Back_Donation_Energy_ev	-1.026125
PM7_Electrophilicity_ev	2.3546366488000974
OPENEYE_Name	(~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-[(~{E},3~{S})-3-hydroxy-4-(3-thienyloxy)but-1-enyl]cyclopentyl]hept-5-enoic acid
SMILES	c1cscc1OCC(C=CC2C(C(CC2O)O)CC=CCCCC(=O)O)O
Canonical_SMILES	OC(=O)CCC/C=CC[C@H]1[C@@H](O)C[C@H]([C@@H]1/C=C/[C@@H](COc1cscc1)O)O
InChI	1/C20H28O6S/c21-14(12-26-15-9-10-27-13-15)7-8-17-16(18(22)11-19(17)23)5-3-1-2-4-6-20(24)25/h1,3,7-10,13-14,16-19,21-23H,2,4-6,11-12H2,(H,24,25)/f/h24H
InChI_3D	1S/C20H28O6S/c21-14(12-26-15-9-10-27-13-15)7-8-17-16(18(22)11-19(17)23)5-3-1-2-4-6-20(24)25/h1,3,7-10,13-14,16-19,21-23H,2,4-6,11-12H2,(H,24,25)/b3-1-,8-7+/t14-,16+,17+,18-,19+/m0/s1
AuxInfo	1/1/N:8,16,7,18,15,17,6,5,1,2,10,19,3,20,4,12,11,14,13,9,25,24,23,21,22,26,27/E:(24,25)/F:8,16,7,18,15,17,6,5,1,2,10,19,3,20,4,12,11,14,13,9,25,24,23,22,21,26,27/rA:55cCCCCCCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;w5;;w7;;;s5;s11;s10s11;s10s12;s7s12;s8;s9;s16s17;;s6s19;d9;s9;s13;s14;s20;s4s19;s2s3;s1;s2;s3;s5;s6;s7;s8;s10;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s23;s24;s25;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.9801,.4133,0;4.5723,-.4997,0;7.1396,-2.2021,0;7.8815,-2.8726,0;7.0427,-6.7837,0;7.384,2.0741,0;6.7207,.5941,0;7.7163,.4867,0;6.5129,1.574,0;8.1232,1.4003,0;7.3493,-1.2243,0;7.6718,-3.8504,0;7.2524,-5.8059,0;7.4621,-4.8281,0;2.583,-.7064,0;3.5776,-.6031,0;7.7846,-7.4542,0;6.091,-7.0909,0;5.8039,3.1739,0;9.6369,.5221,0;3.6809,-1.5977,0;1.5883,-.8097,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;4.6867,.8182,0;4.8657,-.9046,0;6.6638,-2.3557,0;8.3573,-2.719,0;7.7572,2.4069,0;7.0915,2.4797,0;6.7197,.0941,0;8.1917,.3318,0;6.0372,1.42,0;8.4187,1.8036,0;7.8382,-1.3292,0;6.8605,-1.1195,0;7.1829,-3.7455,0;8.1607,-3.9552,0;7.7413,-5.9108,0;6.7635,-5.701,0;6.9732,-4.7233,0;7.951,-4.933,0;2.6346,-1.2037,0;2.5313,-.2091,0;3.5259,-.1057,0;5.9862,-7.5798,0;5.3067,3.227,0;10.0704,.7712,0;4.1375,-1.8016,0;
Duplicates	ChEBI180617_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180617_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180617_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180617_s0.sdf