CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05399 (5417)

Formula C₃₅H₅₂O₅S₂

MW 616.91

InChIKey RKSMVPNZHBRNNS-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 95

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 10.19

logP 9.9729

PSA 134.43

MR 181.045

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -265.32867

PM7_Total_Energy_ev -6833.50539

PM7_Electronic_Energy_ev -79773.37641

PM7_Dipole_Debye 2.33647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.406

PM7_LUMO_Energy_ev -0.415

PM7_COSMO_Area_square_ang 574.72

PM7_COSMO_Volue_cubic_ang 823.95

PM7_Electron_Affinity_ev 0.415

PM7_Ionization_Energy_ev 8.406

PM7_Energy_Gap_ev 7.991

PM7_Global_Hardness_ev 3.9955

PM7_Global_Softness_ev 0.25028156676260793

PM7_Chemical_Potential_ev -4.4105

PM7_Electronigativity_ev 4.4105

PM7_Back_Donation_Energy_ev -0.998875

PM7_Electrophilicity_ev 2.434302371417845

OPENEYE_Name 4-[2,6-di~{tert}-butyl-4-[1-(3,5-di~{tert}-butyl-4-hydroxy-phenyl)sulfanyl-1-methyl-ethyl]sulfanyl-phenoxy]-4-oxo-butanoic acid

SMILES c1c(c(c(cc1SC(C)(C)Sc2cc(c(c(c2)C(C)(C)C)OC(=O)CCC(=O)O)C(C)(C)C)C(C)(C)C)O)C(C)(C)C

Canonical_SMILES OC(=O)CCC(=O)Oc1c(cc(cc1C(C)(C)C)SC(Sc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)(C)C)C(C)(C)C

InChI 1/C35H52O5S2/c1-31(2,3)23-17-21(18-24(29(23)39)32(4,5)6)41-35(13,14)42-22-19-25(33(7,8)9)30(26(20-22)34(10,11)12)40-28(38)16-15-27(36)37/h17-20,39H,15-16H2,1-14H3,(H,36,37)/f/h36H

InChI_3D 1S/C35H52O5S2/c1-31(2,3)23-17-21(18-24(29(23)39)32(4,5)6)41-35(13,14)42-22-19-25(33(7,8)9)30(26(20-22)34(10,11)12)40-28(38)16-15-27(36)37/h17-20,39H,15-16H2,1-14H3,(H,36,37)

AuxInfo 1/1/N:15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,1,2,3,4,11,12,5,6,7,8,13,14,9,10,31,32,33,34,35,36,39,37,38,40,41,42/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14)(17,18)(19,20)(23,24)(25,26)(31,32)(33,34)(36,37)/F:15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,1,2,3,4,11,12,5,6,7,8,13,14,9,10,31,32,33,34,35,39,36,37,38,40,41,42/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14)(17,18)(19,20)(23,24)(25,26)(31,32)(33,34)/rA:94nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s5d6;s7d8;s1d2;s3d4;;;;;;;;;;;;;;;;;s13;s14s29;s5s15s16s17;s6s18s19s20;s7s21s22s23;s8s24s25s26;s27s28;d13;d14;s9;s13;s10s14;s11s35;s12s35;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s38;s39;/rC:-.8675,1.5027,0;.8675,1.5027,0;2.5996,6.2681,0;.8645,6.2681,0;-.8675,.4975,0;.8675,.4975,0;2.5996,7.2733,0;.8646,7.2733,0;;1.7321,7.7708,0;0,2.0104,0;1.7321,5.7604,0;.866,13.0208,0;.866,10.0208,0;-1.2315,-.8691,0;-2.2341,.8615,0;-2.5981,-.505,0;1.2315,-.8691,0;2.2341,.8615,0;2.5981,-.505,0;2.9636,8.6399,0;3.9661,6.9093,0;4.3301,8.2758,0;.5005,8.6399,0;-.502,6.9093,0;-.866,8.2758,0;.366,4.3764,0;1.366,2.6444,0;.866,12.0208,0;.866,11.0208,0;-1.7328,-.0038,0;1.7328,-.0038,0;3.4648,7.7746,0;-.0007,7.7746,0;.866,3.5104,0;1.732,13.5208,0;0,9.5208,0;0,-1.75,0;0,13.5208,0;1.7321,9.5208,0;0,3.0104,0;1.7321,4.0104,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0333,6.0194,0;.4308,6.0194,0;-1.6642,-1.1197,0;-.9809,-1.3017,0;-.7989,-.6184,0;-2.6667,.6109,0;-1.8014,1.1122,0;-2.4847,1.2942,0;-2.8487,-.0724,0;-2.3475,-.9377,0;-3.0307,-.7556,0;.7989,-.6184,0;1.6642,-1.1197,0;.9809,-1.3017,0;2.6667,.6109,0;1.8014,1.1122,0;2.4847,1.2942,0;2.8487,-.0724,0;2.3475,-.9377,0;3.0307,-.7556,0;2.5309,8.3892,0;3.3962,8.8905,0;2.713,9.0725,0;3.5335,6.6586,0;4.2167,6.4766,0;4.3988,7.1599,0;4.0795,8.7085,0;4.5808,7.8432,0;4.7628,8.5264,0;.9332,8.3892,0;.0679,8.8905,0;.7511,9.0725,0;-.9347,7.1599,0;-.0694,6.6586,0;-.7526,6.4766,0;-.6154,8.7085,0;-1.1167,7.8432,0;-1.2987,8.5264,0;.799,4.6264,0;-.067,4.1264,0;.116,4.8094,0;.933,2.3944,0;1.616,2.2114,0;1.799,2.8944,0;1.366,12.0208,0;.366,12.0208,0;.366,11.0208,0;1.366,11.0208,0;.433,-2,0;0,14.0208,0;

Duplicates DB05399

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05399.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05399.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05399.sdf

Formula	C₃₅H₅₂O₅S₂
MW	616.91
InChIKey	RKSMVPNZHBRNNS-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	95
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	10.19
logP	9.9729
PSA	134.43
MR	181.045
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-265.32867
PM7_Total_Energy_ev	-6833.50539
PM7_Electronic_Energy_ev	-79773.37641
PM7_Dipole_Debye	2.33647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.406
PM7_LUMO_Energy_ev	-0.415
PM7_COSMO_Area_square_ang	574.72
PM7_COSMO_Volue_cubic_ang	823.95
PM7_Electron_Affinity_ev	0.415
PM7_Ionization_Energy_ev	8.406
PM7_Energy_Gap_ev	7.991
PM7_Global_Hardness_ev	3.9955
PM7_Global_Softness_ev	0.25028156676260793
PM7_Chemical_Potential_ev	-4.4105
PM7_Electronigativity_ev	4.4105
PM7_Back_Donation_Energy_ev	-0.998875
PM7_Electrophilicity_ev	2.434302371417845
OPENEYE_Name	4-[2,6-di~{tert}-butyl-4-[1-(3,5-di~{tert}-butyl-4-hydroxy-phenyl)sulfanyl-1-methyl-ethyl]sulfanyl-phenoxy]-4-oxo-butanoic acid
SMILES	c1c(c(c(cc1SC(C)(C)Sc2cc(c(c(c2)C(C)(C)C)OC(=O)CCC(=O)O)C(C)(C)C)C(C)(C)C)O)C(C)(C)C
Canonical_SMILES	OC(=O)CCC(=O)Oc1c(cc(cc1C(C)(C)C)SC(Sc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)(C)C)C(C)(C)C
InChI	1/C35H52O5S2/c1-31(2,3)23-17-21(18-24(29(23)39)32(4,5)6)41-35(13,14)42-22-19-25(33(7,8)9)30(26(20-22)34(10,11)12)40-28(38)16-15-27(36)37/h17-20,39H,15-16H2,1-14H3,(H,36,37)/f/h36H
InChI_3D	1S/C35H52O5S2/c1-31(2,3)23-17-21(18-24(29(23)39)32(4,5)6)41-35(13,14)42-22-19-25(33(7,8)9)30(26(20-22)34(10,11)12)40-28(38)16-15-27(36)37/h17-20,39H,15-16H2,1-14H3,(H,36,37)
AuxInfo	1/1/N:15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,1,2,3,4,11,12,5,6,7,8,13,14,9,10,31,32,33,34,35,36,39,37,38,40,41,42/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14)(17,18)(19,20)(23,24)(25,26)(31,32)(33,34)(36,37)/F:15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,1,2,3,4,11,12,5,6,7,8,13,14,9,10,31,32,33,34,35,39,36,37,38,40,41,42/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14)(17,18)(19,20)(23,24)(25,26)(31,32)(33,34)/rA:94nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s5d6;s7d8;s1d2;s3d4;;;;;;;;;;;;;;;;;s13;s14s29;s5s15s16s17;s6s18s19s20;s7s21s22s23;s8s24s25s26;s27s28;d13;d14;s9;s13;s10s14;s11s35;s12s35;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s38;s39;/rC:-.8675,1.5027,0;.8675,1.5027,0;2.5996,6.2681,0;.8645,6.2681,0;-.8675,.4975,0;.8675,.4975,0;2.5996,7.2733,0;.8646,7.2733,0;;1.7321,7.7708,0;0,2.0104,0;1.7321,5.7604,0;.866,13.0208,0;.866,10.0208,0;-1.2315,-.8691,0;-2.2341,.8615,0;-2.5981,-.505,0;1.2315,-.8691,0;2.2341,.8615,0;2.5981,-.505,0;2.9636,8.6399,0;3.9661,6.9093,0;4.3301,8.2758,0;.5005,8.6399,0;-.502,6.9093,0;-.866,8.2758,0;.366,4.3764,0;1.366,2.6444,0;.866,12.0208,0;.866,11.0208,0;-1.7328,-.0038,0;1.7328,-.0038,0;3.4648,7.7746,0;-.0007,7.7746,0;.866,3.5104,0;1.732,13.5208,0;0,9.5208,0;0,-1.75,0;0,13.5208,0;1.7321,9.5208,0;0,3.0104,0;1.7321,4.0104,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0333,6.0194,0;.4308,6.0194,0;-1.6642,-1.1197,0;-.9809,-1.3017,0;-.7989,-.6184,0;-2.6667,.6109,0;-1.8014,1.1122,0;-2.4847,1.2942,0;-2.8487,-.0724,0;-2.3475,-.9377,0;-3.0307,-.7556,0;.7989,-.6184,0;1.6642,-1.1197,0;.9809,-1.3017,0;2.6667,.6109,0;1.8014,1.1122,0;2.4847,1.2942,0;2.8487,-.0724,0;2.3475,-.9377,0;3.0307,-.7556,0;2.5309,8.3892,0;3.3962,8.8905,0;2.713,9.0725,0;3.5335,6.6586,0;4.2167,6.4766,0;4.3988,7.1599,0;4.0795,8.7085,0;4.5808,7.8432,0;4.7628,8.5264,0;.9332,8.3892,0;.0679,8.8905,0;.7511,9.0725,0;-.9347,7.1599,0;-.0694,6.6586,0;-.7526,6.4766,0;-.6154,8.7085,0;-1.1167,7.8432,0;-1.2987,8.5264,0;.799,4.6264,0;-.067,4.1264,0;.116,4.8094,0;.933,2.3944,0;1.616,2.2114,0;1.799,2.8944,0;1.366,12.0208,0;.366,12.0208,0;.366,11.0208,0;1.366,11.0208,0;.433,-2,0;0,14.0208,0;
Duplicates	DB05399
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05399.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05399.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05399.sdf