CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14035_s0 (11775)

Formula C₂₀H₁₉NO₃S

MW 353.44

InChIKey MVDXXGIBARMXSA-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.74

logP 3.8458

PSA 80.7

MR 102.257

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.95244

PM7_Total_Energy_ev -3962.50158

PM7_Electronic_Energy_ev -29470.09548

PM7_Dipole_Debye 3.02736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.018

PM7_LUMO_Energy_ev -1.191

PM7_COSMO_Area_square_ang 366.24

PM7_COSMO_Volue_cubic_ang 415.15

PM7_Electron_Affinity_ev 1.191

PM7_Ionization_Energy_ev 9.018

PM7_Energy_Gap_ev 7.827

PM7_Global_Hardness_ev 3.9135

PM7_Global_Softness_ev 0.25552574421873003

PM7_Chemical_Potential_ev -5.1045

PM7_Electronigativity_ev 5.1045

PM7_Back_Donation_Energy_ev -0.978375

PM7_Electrophilicity_ev 3.3289792065925643

OPENEYE_Name (5~{S})-5-[[(2~{R})-2-benzylchroman-6-yl]methyl]thiazolidine-2,4-dione

SMILES c1ccc(cc1)CC2CCc3cc(ccc3O2)CC4C(=O)NC(=O)S4

Canonical_SMILES O=C1NC(=O)[C@@H](S1)Cc1ccc2c(c1)CC[C@@H](O2)Cc1ccccc1

InChI 1/C20H19NO3S/c22-19-18(25-20(23)21-19)12-14-6-9-17-15(10-14)7-8-16(24-17)11-13-4-2-1-3-5-13/h1-6,9-10,16,18H,7-8,11-12H2,(H,21,22,23)/f/h21H

InChI_3D 1S/C20H19NO3S/c22-19-18(25-20(23)21-19)12-14-6-9-17-15(10-14)7-8-16(24-17)11-13-4-2-1-3-5-13/h1-6,9-10,16,18H,7-8,11-12H2,(H,21,22,23)/t16-,18+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,15,16,7,8,20,19,10,11,9,18,12,17,13,14,21,22,23,24,25/E:(2,3)(4,5)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8;s7d9;;;s9;s15;s13;s16;s11s17;s10s18;s13s14;d13;d14;s12s18;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;s21;/rC:-8.4911,-5.0607,0;-9.0488,-4.2306,0;-7.493,-4.9986,0;-8.6039,-3.3293,0;-7.0481,-4.0972,0;-2.9266,-1.165,0;-3.8439,-1.5777,0;-3.6294,.4224,0;-4.5454,.0212,0;-7.6013,-3.258,0;-2.8195,-.165,0;-4.6542,-.9798,0;;1.3131,.9519,0;-5.3536,.6127,0;-6.2754,.209,0;-.3065,.9519,0;-6.384,-.7921,0;-1.9057,.2411,0;-7.1586,-2.3613,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;-5.5709,-1.3897,0;.5007,1.5426,0;-8.7125,-5.5091,0;-9.5477,-4.2639,0;-7.216,-5.4149,0;-8.8827,-2.9142,0;-6.5491,-4.0662,0;-2.5219,-1.4585,0;-3.897,-2.0749,0;-3.5759,.9196,0;-5.631,1.0287,0;-4.9924,.9584,0;-6.7743,.1763,0;-6.3938,.6948,0;-.5571,1.3846,0;-6.8641,-.6523,0;-2.1087,.698,0;-1.7026,-.2158,0;-7.607,-2.14,0;-6.7103,-2.5826,0;1.2948,-.4048,0;

Duplicates DB14035_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14035_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14035_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14035_s0.sdf

Formula	C₂₀H₁₉NO₃S
MW	353.44
InChIKey	MVDXXGIBARMXSA-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.74
logP	3.8458
PSA	80.7
MR	102.257
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.95244
PM7_Total_Energy_ev	-3962.50158
PM7_Electronic_Energy_ev	-29470.09548
PM7_Dipole_Debye	3.02736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.018
PM7_LUMO_Energy_ev	-1.191
PM7_COSMO_Area_square_ang	366.24
PM7_COSMO_Volue_cubic_ang	415.15
PM7_Electron_Affinity_ev	1.191
PM7_Ionization_Energy_ev	9.018
PM7_Energy_Gap_ev	7.827
PM7_Global_Hardness_ev	3.9135
PM7_Global_Softness_ev	0.25552574421873003
PM7_Chemical_Potential_ev	-5.1045
PM7_Electronigativity_ev	5.1045
PM7_Back_Donation_Energy_ev	-0.978375
PM7_Electrophilicity_ev	3.3289792065925643
OPENEYE_Name	(5~{S})-5-[[(2~{R})-2-benzylchroman-6-yl]methyl]thiazolidine-2,4-dione
SMILES	c1ccc(cc1)CC2CCc3cc(ccc3O2)CC4C(=O)NC(=O)S4
Canonical_SMILES	O=C1NC(=O)[C@@H](S1)Cc1ccc2c(c1)CC[C@@H](O2)Cc1ccccc1
InChI	1/C20H19NO3S/c22-19-18(25-20(23)21-19)12-14-6-9-17-15(10-14)7-8-16(24-17)11-13-4-2-1-3-5-13/h1-6,9-10,16,18H,7-8,11-12H2,(H,21,22,23)/f/h21H
InChI_3D	1S/C20H19NO3S/c22-19-18(25-20(23)21-19)12-14-6-9-17-15(10-14)7-8-16(24-17)11-13-4-2-1-3-5-13/h1-6,9-10,16,18H,7-8,11-12H2,(H,21,22,23)/t16-,18+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,15,16,7,8,20,19,10,11,9,18,12,17,13,14,21,22,23,24,25/E:(2,3)(4,5)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8;s7d9;;;s9;s15;s13;s16;s11s17;s10s18;s13s14;d13;d14;s12s18;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;s21;/rC:-8.4911,-5.0607,0;-9.0488,-4.2306,0;-7.493,-4.9986,0;-8.6039,-3.3293,0;-7.0481,-4.0972,0;-2.9266,-1.165,0;-3.8439,-1.5777,0;-3.6294,.4224,0;-4.5454,.0212,0;-7.6013,-3.258,0;-2.8195,-.165,0;-4.6542,-.9798,0;;1.3131,.9519,0;-5.3536,.6127,0;-6.2754,.209,0;-.3065,.9519,0;-6.384,-.7921,0;-1.9057,.2411,0;-7.1586,-2.3613,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;-5.5709,-1.3897,0;.5007,1.5426,0;-8.7125,-5.5091,0;-9.5477,-4.2639,0;-7.216,-5.4149,0;-8.8827,-2.9142,0;-6.5491,-4.0662,0;-2.5219,-1.4585,0;-3.897,-2.0749,0;-3.5759,.9196,0;-5.631,1.0287,0;-4.9924,.9584,0;-6.7743,.1763,0;-6.3938,.6948,0;-.5571,1.3846,0;-6.8641,-.6523,0;-2.1087,.698,0;-1.7026,-.2158,0;-7.607,-2.14,0;-6.7103,-2.5826,0;1.2948,-.4048,0;
Duplicates	DB14035_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14035_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14035_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14035_s0.sdf