CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13115 (10881)

Formula C₂₅H₂₉NO₄S

MW 439.57

InChIKey MRWFZSLZNUJVQW-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.5

logP 5.2966

PSA 85.99

MR 125.688

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.51956

PM7_Total_Energy_ev -5005.75426

PM7_Electronic_Energy_ev -44382.74797

PM7_Dipole_Debye 2.70586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.586

PM7_LUMO_Energy_ev -0.486

PM7_COSMO_Area_square_ang 444.03

PM7_COSMO_Volue_cubic_ang 569.56

PM7_Electron_Affinity_ev 0.486

PM7_Ionization_Energy_ev 8.586

PM7_Energy_Gap_ev 8.1

PM7_Global_Hardness_ev 4.05

PM7_Global_Softness_ev 0.24691358024691357

PM7_Chemical_Potential_ev -4.536

PM7_Electronigativity_ev 4.536

PM7_Back_Donation_Energy_ev -1.0125

PM7_Electrophilicity_ev 2.54016

OPENEYE_Name (2~{S})-2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid

SMILES c1cc(ccc1c2ccc(n2CCOc3ccc(cc3)CC(C(=O)O)OCC)C)SC

Canonical_SMILES CCO[C@H](C(=O)O)Cc1ccc(cc1)OCCn1c(C)ccc1c1ccc(cc1)SC

InChI 1/C25H29NO4S/c1-4-29-24(25(27)28)17-19-6-10-21(11-7-19)30-16-15-26-18(2)5-14-23(26)20-8-12-22(31-3)13-9-20/h5-14,24H,4,15-17H2,1-3H3,(H,27,28)/f/h27H

InChI_3D 1S/C25H29NO4S/c1-4-29-24(25(27)28)17-19-6-10-21(11-7-19)30-16-15-26-18(2)5-14-23(26)20-8-12-22(31-3)13-9-20/h5-14,24H,4,15-17H2,1-3H3,(H,27,28)/t24-/m0/s1

AuxInfo 1/1/N:19,18,20,23,10,3,4,1,2,5,6,7,8,9,22,24,21,16,12,11,13,14,15,25,17,26,27,28,30,29,31/E:(6,7)(8,9)(10,11)(12,13)(27,28)/F:19,18,20,23,10,3,4,1,2,5,6,7,8,9,22,24,21,16,12,11,13,14,15,25,17,26,28,27,30,29,31/E:(6,7)(8,9)(10,11)(12,13)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;s9;s1d2;s3d4;s5d6;s7d8;d9s11;d10;;s16;;;s12;;s19;s22;s17s21;s15s16s22;d17;s17;s13s24;s23s25;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;3.1054,5.0518,0;2.2356,6.553,0;2.2357,4.5478,0;1.3659,6.0491,0;-2.9548,.899,0;-2.4193,2.5493,0;;1.0015,0,0;-1.2577,1.2604,0;3.101,6.0518,0;1.3615,5.0439,0;-3.1699,1.8809,0;-.3065,.9518,0;1.3133,.9518,0;5.6968,7.5557,0;2.2648,1.2595,0;6.3355,4.4586,0;-4.864,1.5201,0;3.9663,6.5531,0;.4993,2.5426,0;5.8342,5.3239,0;.4977,3.5426,0;4.8315,7.0544,0;.5008,1.5426,0;6.5636,7.0571,0;5.6952,8.5557,0;.4962,4.5426,0;5.3328,6.1892,0;-4.1211,2.1895,0;-1.8938,.0999,0;-1.0912,2.5733,0;3.5392,4.8031,0;2.2356,7.053,0;2.2379,4.0478,0;.9332,6.2997,0;-3.3252,.5632,0;-2.522,3.0387,0;-.2944,-.4041,0;1.2949,-.4049,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;6.7681,4.7093,0;5.9029,4.208,0;6.5861,4.026,0;-4.5293,1.1486,0;-5.1987,1.8915,0;-5.2354,1.1854,0;3.7156,6.9857,0;4.2169,6.1205,0;.9993,2.5434,0;-.0007,2.5418,0;5.4015,5.0732,0;6.2668,5.5746,0;-.0023,3.5418,0;.9977,3.5434,0;4.5809,7.4871,0;6.1279,8.8064,0;

Duplicates DB13115

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13115.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13115.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13115.sdf

Formula	C₂₅H₂₉NO₄S
MW	439.57
InChIKey	MRWFZSLZNUJVQW-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.5
logP	5.2966
PSA	85.99
MR	125.688
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.51956
PM7_Total_Energy_ev	-5005.75426
PM7_Electronic_Energy_ev	-44382.74797
PM7_Dipole_Debye	2.70586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.586
PM7_LUMO_Energy_ev	-0.486
PM7_COSMO_Area_square_ang	444.03
PM7_COSMO_Volue_cubic_ang	569.56
PM7_Electron_Affinity_ev	0.486
PM7_Ionization_Energy_ev	8.586
PM7_Energy_Gap_ev	8.1
PM7_Global_Hardness_ev	4.05
PM7_Global_Softness_ev	0.24691358024691357
PM7_Chemical_Potential_ev	-4.536
PM7_Electronigativity_ev	4.536
PM7_Back_Donation_Energy_ev	-1.0125
PM7_Electrophilicity_ev	2.54016
OPENEYE_Name	(2~{S})-2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid
SMILES	c1cc(ccc1c2ccc(n2CCOc3ccc(cc3)CC(C(=O)O)OCC)C)SC
Canonical_SMILES	CCO[C@H](C(=O)O)Cc1ccc(cc1)OCCn1c(C)ccc1c1ccc(cc1)SC
InChI	1/C25H29NO4S/c1-4-29-24(25(27)28)17-19-6-10-21(11-7-19)30-16-15-26-18(2)5-14-23(26)20-8-12-22(31-3)13-9-20/h5-14,24H,4,15-17H2,1-3H3,(H,27,28)/f/h27H
InChI_3D	1S/C25H29NO4S/c1-4-29-24(25(27)28)17-19-6-10-21(11-7-19)30-16-15-26-18(2)5-14-23(26)20-8-12-22(31-3)13-9-20/h5-14,24H,4,15-17H2,1-3H3,(H,27,28)/t24-/m0/s1
AuxInfo	1/1/N:19,18,20,23,10,3,4,1,2,5,6,7,8,9,22,24,21,16,12,11,13,14,15,25,17,26,27,28,30,29,31/E:(6,7)(8,9)(10,11)(12,13)(27,28)/F:19,18,20,23,10,3,4,1,2,5,6,7,8,9,22,24,21,16,12,11,13,14,15,25,17,26,28,27,30,29,31/E:(6,7)(8,9)(10,11)(12,13)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;s9;s1d2;s3d4;s5d6;s7d8;d9s11;d10;;s16;;;s12;;s19;s22;s17s21;s15s16s22;d17;s17;s13s24;s23s25;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;3.1054,5.0518,0;2.2356,6.553,0;2.2357,4.5478,0;1.3659,6.0491,0;-2.9548,.899,0;-2.4193,2.5493,0;;1.0015,0,0;-1.2577,1.2604,0;3.101,6.0518,0;1.3615,5.0439,0;-3.1699,1.8809,0;-.3065,.9518,0;1.3133,.9518,0;5.6968,7.5557,0;2.2648,1.2595,0;6.3355,4.4586,0;-4.864,1.5201,0;3.9663,6.5531,0;.4993,2.5426,0;5.8342,5.3239,0;.4977,3.5426,0;4.8315,7.0544,0;.5008,1.5426,0;6.5636,7.0571,0;5.6952,8.5557,0;.4962,4.5426,0;5.3328,6.1892,0;-4.1211,2.1895,0;-1.8938,.0999,0;-1.0912,2.5733,0;3.5392,4.8031,0;2.2356,7.053,0;2.2379,4.0478,0;.9332,6.2997,0;-3.3252,.5632,0;-2.522,3.0387,0;-.2944,-.4041,0;1.2949,-.4049,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;6.7681,4.7093,0;5.9029,4.208,0;6.5861,4.026,0;-4.5293,1.1486,0;-5.1987,1.8915,0;-5.2354,1.1854,0;3.7156,6.9857,0;4.2169,6.1205,0;.9993,2.5434,0;-.0007,2.5418,0;5.4015,5.0732,0;6.2668,5.5746,0;-.0023,3.5418,0;.9977,3.5434,0;4.5809,7.4871,0;6.1279,8.8064,0;
Duplicates	DB13115
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13115.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13115.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13115.sdf