CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12435 (10198)

Formula C₂₉H₃₈O₇S

MW 530.67

InChIKey KPWYNAGOBXLMSE-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 37

Number_Rings 2

Number_Bonds 76

Rotat_Bonds 19

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.16

logP 6.5072

PSA 135.43

MR 148.047

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -289.49357

PM7_Total_Energy_ev -6319.74019

PM7_Electronic_Energy_ev -61490.6575

PM7_Dipole_Debye 6.47987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.871

PM7_LUMO_Energy_ev -0.943

PM7_COSMO_Area_square_ang 531.69

PM7_COSMO_Volue_cubic_ang 676.36

PM7_Electron_Affinity_ev 0.943

PM7_Ionization_Energy_ev 8.871

PM7_Energy_Gap_ev 7.928

PM7_Global_Hardness_ev 3.964

PM7_Global_Softness_ev 0.2522704339051463

PM7_Chemical_Potential_ev -4.907

PM7_Electronigativity_ev 4.907

PM7_Back_Donation_Energy_ev -0.991

PM7_Electrophilicity_ev 3.0371656155398585

OPENEYE_Name 4-[6-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propyl-phenyl)sulfanylpropoxy]-2-propyl-phenoxy]butanoic acid

SMILES c1cc(c(c(c1C(=O)C)OCCCC(=O)O)CCC)OCCCSc2ccc(c(c2CCC)O)C(=O)C

Canonical_SMILES CCCc1c(OCCCSc2ccc(c(c2CCC)O)C(=O)C)ccc(c1OCCCC(=O)O)C(=O)C

InChI 1/C29H38O7S/c1-5-9-23-25(14-12-22(20(4)31)29(23)36-16-7-11-27(32)33)35-17-8-18-37-26-15-13-21(19(3)30)28(34)24(26)10-6-2/h12-15,34H,5-11,16-18H2,1-4H3,(H,32,33)/f/h32H

InChI_3D 1S/C29H38O7S/c1-5-9-23-25(14-12-22(20(4)31)29(23)36-16-7-11-27(32)33)35-17-8-18-37-26-15-13-21(19(3)30)28(34)24(26)10-6-2/h12-15,34H,5-11,16-18H2,1-4H3,(H,32,33)

AuxInfo 1/1/N:18,19,17,16,23,24,25,26,20,21,22,1,2,3,4,27,28,29,14,13,6,5,7,8,9,12,15,11,10,31,30,32,34,33,35,36,37/E:(32,33)/F:18,19,17,16,23,24,25,26,20,21,22,1,2,3,4,27,28,29,14,13,6,5,7,8,9,12,15,11,10,31,30,34,32,33,35,36,37/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;d5s7;d6s8;s4d8;s5;s6;;s13;s14;;;s7;s8;s15;s18s20;s19s21;s22;;s25;s26;s26;d13;d14;d15;s11;s15;s9s28;s10s27;s12s29;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s33;s34;/rC:-.8675,.4975,0;4.3362,-4.5127,0;;3.4664,-4.0088,0;-.8675,1.5027,0;4.3319,-5.5127,0;.8675,1.5027,0;2.5968,-5.5101,0;.8675,.4975,0;0,2.0104,0;3.4666,-6.014,0;2.5923,-4.505,0;-2.3856,2.3732,0;5.1972,-6.014,0;3.4641,5.7604,0;-2.3886,3.3732,0;5.1957,-7.014,0;3.47,2.995,0;.0009,-7.014,0;1.735,2.0001,0;1.7315,-6.0114,0;2.5981,5.2604,0;2.6025,2.4976,0;.8662,-6.5127,0;1.7321,4.7604,0;1.7299,-2.0038,0;.866,4.2604,0;1.7313,-1.0038,0;1.7284,-3.0038,0;-3.2502,1.8707,0;6.0639,-5.5152,0;3.4641,6.7604,0;3.4666,-7.014,0;4.3301,5.2604,0;1.7328,-.0038,0;0,3.7604,0;1.727,-4.0038,0;-1.3001,.2469,0;4.77,-4.264,0;0,-.5,0;3.4686,-3.5089,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;4.6957,-7.0133,0;5.6957,-7.0147,0;5.195,-7.514,0;3.2213,3.4288,0;3.7187,2.5613,0;3.9037,3.2437,0;-.2497,-6.5814,0;.2516,-7.4467,0;-.4317,-7.2647,0;1.4863,2.4339,0;1.9837,1.5664,0;1.4808,-5.5788,0;1.9821,-6.4441,0;2.3481,5.6934,0;2.8481,4.8274,0;2.8512,2.0638,0;2.3538,2.9313,0;1.1169,-6.9454,0;.6156,-6.0801,0;1.4821,5.1934,0;1.9821,4.3274,0;1.2299,-2.003,0;2.2299,-2.0045,0;.616,4.6934,0;1.116,3.8274,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.2284,-3.003,0;2.2284,-3.0045,0;3.0336,-7.264,0;4.7631,5.5104,0;

Duplicates DB12435

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12435.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12435.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12435.sdf

Formula	C₂₉H₃₈O₇S
MW	530.67
InChIKey	KPWYNAGOBXLMSE-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	37
Number_Rings	2
Number_Bonds	76
Rotat_Bonds	19
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.16
logP	6.5072
PSA	135.43
MR	148.047
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-289.49357
PM7_Total_Energy_ev	-6319.74019
PM7_Electronic_Energy_ev	-61490.6575
PM7_Dipole_Debye	6.47987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.871
PM7_LUMO_Energy_ev	-0.943
PM7_COSMO_Area_square_ang	531.69
PM7_COSMO_Volue_cubic_ang	676.36
PM7_Electron_Affinity_ev	0.943
PM7_Ionization_Energy_ev	8.871
PM7_Energy_Gap_ev	7.928
PM7_Global_Hardness_ev	3.964
PM7_Global_Softness_ev	0.2522704339051463
PM7_Chemical_Potential_ev	-4.907
PM7_Electronigativity_ev	4.907
PM7_Back_Donation_Energy_ev	-0.991
PM7_Electrophilicity_ev	3.0371656155398585
OPENEYE_Name	4-[6-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propyl-phenyl)sulfanylpropoxy]-2-propyl-phenoxy]butanoic acid
SMILES	c1cc(c(c(c1C(=O)C)OCCCC(=O)O)CCC)OCCCSc2ccc(c(c2CCC)O)C(=O)C
Canonical_SMILES	CCCc1c(OCCCSc2ccc(c(c2CCC)O)C(=O)C)ccc(c1OCCCC(=O)O)C(=O)C
InChI	1/C29H38O7S/c1-5-9-23-25(14-12-22(20(4)31)29(23)36-16-7-11-27(32)33)35-17-8-18-37-26-15-13-21(19(3)30)28(34)24(26)10-6-2/h12-15,34H,5-11,16-18H2,1-4H3,(H,32,33)/f/h32H
InChI_3D	1S/C29H38O7S/c1-5-9-23-25(14-12-22(20(4)31)29(23)36-16-7-11-27(32)33)35-17-8-18-37-26-15-13-21(19(3)30)28(34)24(26)10-6-2/h12-15,34H,5-11,16-18H2,1-4H3,(H,32,33)
AuxInfo	1/1/N:18,19,17,16,23,24,25,26,20,21,22,1,2,3,4,27,28,29,14,13,6,5,7,8,9,12,15,11,10,31,30,32,34,33,35,36,37/E:(32,33)/F:18,19,17,16,23,24,25,26,20,21,22,1,2,3,4,27,28,29,14,13,6,5,7,8,9,12,15,11,10,31,30,34,32,33,35,36,37/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;d5s7;d6s8;s4d8;s5;s6;;s13;s14;;;s7;s8;s15;s18s20;s19s21;s22;;s25;s26;s26;d13;d14;d15;s11;s15;s9s28;s10s27;s12s29;s1;s2;s3;s4;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s33;s34;/rC:-.8675,.4975,0;4.3362,-4.5127,0;;3.4664,-4.0088,0;-.8675,1.5027,0;4.3319,-5.5127,0;.8675,1.5027,0;2.5968,-5.5101,0;.8675,.4975,0;0,2.0104,0;3.4666,-6.014,0;2.5923,-4.505,0;-2.3856,2.3732,0;5.1972,-6.014,0;3.4641,5.7604,0;-2.3886,3.3732,0;5.1957,-7.014,0;3.47,2.995,0;.0009,-7.014,0;1.735,2.0001,0;1.7315,-6.0114,0;2.5981,5.2604,0;2.6025,2.4976,0;.8662,-6.5127,0;1.7321,4.7604,0;1.7299,-2.0038,0;.866,4.2604,0;1.7313,-1.0038,0;1.7284,-3.0038,0;-3.2502,1.8707,0;6.0639,-5.5152,0;3.4641,6.7604,0;3.4666,-7.014,0;4.3301,5.2604,0;1.7328,-.0038,0;0,3.7604,0;1.727,-4.0038,0;-1.3001,.2469,0;4.77,-4.264,0;0,-.5,0;3.4686,-3.5089,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;4.6957,-7.0133,0;5.6957,-7.0147,0;5.195,-7.514,0;3.2213,3.4288,0;3.7187,2.5613,0;3.9037,3.2437,0;-.2497,-6.5814,0;.2516,-7.4467,0;-.4317,-7.2647,0;1.4863,2.4339,0;1.9837,1.5664,0;1.4808,-5.5788,0;1.9821,-6.4441,0;2.3481,5.6934,0;2.8481,4.8274,0;2.8512,2.0638,0;2.3538,2.9313,0;1.1169,-6.9454,0;.6156,-6.0801,0;1.4821,5.1934,0;1.9821,4.3274,0;1.2299,-2.003,0;2.2299,-2.0045,0;.616,4.6934,0;1.116,3.8274,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.2284,-3.003,0;2.2284,-3.0045,0;3.0336,-7.264,0;4.7631,5.5104,0;
Duplicates	DB12435
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12435.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12435.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12435.sdf