CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16315 (12995)

Formula C₂₄H₃₄O₆S

MW 450.59

InChIKey FBQUXLIJKPWCAO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 66

Rotat_Bonds 16

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 2.9352

PSA 118.36

MR 123.183

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.17147

PM7_Total_Energy_ev -5355.52359

PM7_Electronic_Energy_ev -48632.47415

PM7_Dipole_Debye 4.93993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.478

PM7_LUMO_Energy_ev 0.164

PM7_COSMO_Area_square_ang 458.92

PM7_COSMO_Volue_cubic_ang 586.26

PM7_Electron_Affinity_ev -0.164

PM7_Ionization_Energy_ev 8.478

PM7_Energy_Gap_ev 8.642

PM7_Global_Hardness_ev 4.321

PM7_Global_Softness_ev 0.23142791020597084

PM7_Chemical_Potential_ev -4.157

PM7_Electronigativity_ev 4.157

PM7_Back_Donation_Energy_ev -1.08025

PM7_Electrophilicity_ev 1.99961224253645

OPENEYE_Name methyl 4-[2-[(1~{R},2~{R},3~{R})-3-hydroxy-2-[(~{E},3~{S})-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxo-cyclopentyl]ethylsulfanyl]butanoate

SMILES c1cc(cc(c1)COC)CC(C=CC2C(C(=O)CC2O)CCSCCCC(=O)OC)O

Canonical_SMILES COCc1cccc(c1)C[C@@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCSCCCC(=O)OC)O

InChI 1/C24H34O6S/c1-29-16-18-6-3-5-17(13-18)14-19(25)8-9-20-21(23(27)15-22(20)26)10-12-31-11-4-7-24(28)30-2/h3,5-6,8-9,13,19-22,25-26H,4,7,10-12,14-16H2,1-2H3

InChI_3D 1S/C24H34O6S/c1-29-16-18-6-3-5-17(13-18)14-19(25)8-9-20-21(23(27)15-22(20)26)10-12-31-11-4-7-24(28)30-2/h3,5-6,8-9,13,19-22,25-26H,4,7,10-12,14-16H2,1-2H3/b9-8+/t19-,20-,21-,22-/m1/s1

AuxInfo 1/0/N:16,15,1,21,2,3,19,9,8,20,23,22,4,17,11,18,5,6,24,13,12,14,7,10,28,27,25,26,30,29,31/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;w8;;s7;s7;s8s12;s11s13;;;s5;s6;s10;s12;s19;s20;s21;s9s17;d7;d10;s14;s24;s10s15;s16s18;s22s23;s1;s2;s3;s4;s8;s9;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s27;s28;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;7.4575,-1.5526,0;4.3301,-.5075,0;3.4634,-1.0063,0;.8411,-7.2517,0;7.2486,-.5732,0;6.5916,-2.056,0;5.8444,-1.3847,0;6.2537,-.4721,0;-.32,-5.9665,0;-2,3.0104,0;1.7328,-.0038,0;0,3.0104,0;1.5831,-6.5813,0;5.2931,-3.2292,0;2.3251,-5.9109,0;4.5511,-3.8996,0;3.0671,-5.2405,0;2.5981,-.505,0;8.3718,-1.9577,0;1.0507,-8.2295,0;6.6153,1.2402,0;2.0968,-1.3703,0;-.1104,-6.9443,0;-1,3.0104,0;3.8091,-4.57,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.3309,-.0075,0;3.4627,-1.5063,0;7.7458,-.5202,0;7.2474,-.0732,0;6.8864,-2.4598,0;5.5505,-1.7892,0;5.7783,-.3172,0;-.8089,-6.0713,0;.1689,-5.8617,0;-.4248,-5.4776,0;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;1.9834,.4289,0;1.4822,-.4364,0;0,3.5104,0;.5,3.0104,0;1.9183,-6.9523,0;1.2479,-6.2103,0;4.9579,-2.8582,0;5.6283,-3.6002,0;2.6603,-6.2819,0;1.9899,-5.5399,0;4.2159,-3.5286,0;4.8863,-4.2706,0;3.4023,-5.6115,0;2.7319,-4.8695,0;2.8487,-.0724,0;6.2433,1.5743,0;2.3462,-1.8037,0;

Duplicates DB16315

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16315.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16315.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16315.sdf

Formula	C₂₄H₃₄O₆S
MW	450.59
InChIKey	FBQUXLIJKPWCAO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	66
Rotat_Bonds	16
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	2.9352
PSA	118.36
MR	123.183
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.17147
PM7_Total_Energy_ev	-5355.52359
PM7_Electronic_Energy_ev	-48632.47415
PM7_Dipole_Debye	4.93993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.478
PM7_LUMO_Energy_ev	0.164
PM7_COSMO_Area_square_ang	458.92
PM7_COSMO_Volue_cubic_ang	586.26
PM7_Electron_Affinity_ev	-0.164
PM7_Ionization_Energy_ev	8.478
PM7_Energy_Gap_ev	8.642
PM7_Global_Hardness_ev	4.321
PM7_Global_Softness_ev	0.23142791020597084
PM7_Chemical_Potential_ev	-4.157
PM7_Electronigativity_ev	4.157
PM7_Back_Donation_Energy_ev	-1.08025
PM7_Electrophilicity_ev	1.99961224253645
OPENEYE_Name	methyl 4-[2-[(1~{R},2~{R},3~{R})-3-hydroxy-2-[(~{E},3~{S})-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxo-cyclopentyl]ethylsulfanyl]butanoate
SMILES	c1cc(cc(c1)COC)CC(C=CC2C(C(=O)CC2O)CCSCCCC(=O)OC)O
Canonical_SMILES	COCc1cccc(c1)C[C@@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCSCCCC(=O)OC)O
InChI	1/C24H34O6S/c1-29-16-18-6-3-5-17(13-18)14-19(25)8-9-20-21(23(27)15-22(20)26)10-12-31-11-4-7-24(28)30-2/h3,5-6,8-9,13,19-22,25-26H,4,7,10-12,14-16H2,1-2H3
InChI_3D	1S/C24H34O6S/c1-29-16-18-6-3-5-17(13-18)14-19(25)8-9-20-21(23(27)15-22(20)26)10-12-31-11-4-7-24(28)30-2/h3,5-6,8-9,13,19-22,25-26H,4,7,10-12,14-16H2,1-2H3/b9-8+/t19-,20-,21-,22-/m1/s1
AuxInfo	1/0/N:16,15,1,21,2,3,19,9,8,20,23,22,4,17,11,18,5,6,24,13,12,14,7,10,28,27,25,26,30,29,31/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;w8;;s7;s7;s8s12;s11s13;;;s5;s6;s10;s12;s19;s20;s21;s9s17;d7;d10;s14;s24;s10s15;s16s18;s22s23;s1;s2;s3;s4;s8;s9;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s27;s28;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;7.4575,-1.5526,0;4.3301,-.5075,0;3.4634,-1.0063,0;.8411,-7.2517,0;7.2486,-.5732,0;6.5916,-2.056,0;5.8444,-1.3847,0;6.2537,-.4721,0;-.32,-5.9665,0;-2,3.0104,0;1.7328,-.0038,0;0,3.0104,0;1.5831,-6.5813,0;5.2931,-3.2292,0;2.3251,-5.9109,0;4.5511,-3.8996,0;3.0671,-5.2405,0;2.5981,-.505,0;8.3718,-1.9577,0;1.0507,-8.2295,0;6.6153,1.2402,0;2.0968,-1.3703,0;-.1104,-6.9443,0;-1,3.0104,0;3.8091,-4.57,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.3309,-.0075,0;3.4627,-1.5063,0;7.7458,-.5202,0;7.2474,-.0732,0;6.8864,-2.4598,0;5.5505,-1.7892,0;5.7783,-.3172,0;-.8089,-6.0713,0;.1689,-5.8617,0;-.4248,-5.4776,0;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;1.9834,.4289,0;1.4822,-.4364,0;0,3.5104,0;.5,3.0104,0;1.9183,-6.9523,0;1.2479,-6.2103,0;4.9579,-2.8582,0;5.6283,-3.6002,0;2.6603,-6.2819,0;1.9899,-5.5399,0;4.2159,-3.5286,0;4.8863,-4.2706,0;3.4023,-5.6115,0;2.7319,-4.8695,0;2.8487,-.0724,0;6.2433,1.5743,0;2.3462,-1.8037,0;
Duplicates	DB16315
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16315.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16315.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16315.sdf