CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08033 (7557)

Formula C₁₉H₂₄N₂O₂S₂

MW 376.53

InChIKey UQKSYQYWUHUIEH-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

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 4.36

logP 4.7417

PSA 105.89

MR 106.161

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.37156

PM7_Total_Energy_ev -3974.79863

PM7_Electronic_Energy_ev -33255.42447

PM7_Dipole_Debye 3.93598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.426

PM7_LUMO_Energy_ev -1.121

PM7_COSMO_Area_square_ang 376.59

PM7_COSMO_Volue_cubic_ang 459.06

PM7_Electron_Affinity_ev 1.121

PM7_Ionization_Energy_ev 8.426

PM7_Energy_Gap_ev 7.305

PM7_Global_Hardness_ev 3.6525

PM7_Global_Softness_ev 0.2737850787132101

PM7_Chemical_Potential_ev -4.7735

PM7_Electronigativity_ev 4.7735

PM7_Back_Donation_Energy_ev -0.913125

PM7_Electrophilicity_ev 3.1192747775496237

OPENEYE_Name (5~{R})-~{N},~{N}-diethyl-5-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide

SMILES c1cc(sc1)C(=O)Nc2c(c3c(s2)CCC(C3)C)C(=O)N(CC)CC

Canonical_SMILES CCN(C(=O)c1c(NC(=O)c2cccs2)sc2c1C[C@H](C)CC2)CC

InChI 1/C19H24N2O2S2/c1-4-21(5-2)19(23)16-13-11-12(3)8-9-14(13)25-18(16)20-17(22)15-7-6-10-24-15/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,20,22)/f/h20H

InChI_3D 1S/C19H24N2O2S2/c1-4-21(5-2)19(23)16-13-11-12(3)8-9-14(13)25-18(16)20-17(22)15-7-6-10-24-15/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,20,22)/t12-/m1/s1

AuxInfo 1/1/N:16,17,15,18,19,1,2,13,12,3,11,14,5,7,6,4,10,8,9,20,21,23,22,24,25/E:(1,2)(4,5)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNNOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;s4;d2;d5;d4;s4;s6;s5;s7;s12;s11s13;s14;;;s16;s17;s8s10;s9s18s19;d9;d10;s3s6;s7s8;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;/rC:3.9487,3.821,0;4.6921,3.1498,0;3.0834,3.3199,0;2.6938,-.3125,0;1.736,-.0012,0;4.2857,2.2344,0;1.736,1.0058,0;3.2858,.5023,0;3.2345,-1.9769,0;4.7857,1.3684,0;.868,-.4978,0;.868,1.5138,0;0,1.0058,0;;-.5954,-1.6456,0;4.8306,-4.087,0;5.551,-.6986,0;4.5216,-3.1359,0;4.8818,-1.4417,0;4.2858,.5024,0;4.2126,-2.1848,0;2.5653,-2.72,0;5.7857,1.3685,0;3.2867,2.3404,0;2.6938,1.3169,0;4.001,4.3182,0;5.1812,3.2537,0;2.627,3.5241,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.4922,.918,0;-.1729,1.475,0;-.4925,.0863,0;-.1252,-1.8157,0;-1.0655,-1.4755,0;-.7655,-2.1158,0;4.355,-4.2415,0;5.3061,-3.9325,0;4.9851,-4.5625,0;5.9225,-1.0332,0;5.1794,-.364,0;5.8856,-.3271,0;4.9971,-2.9814,0;4.0461,-3.2904,0;4.5102,-1.1071,0;5.2534,-1.7763,0;4.5358,.0694,0;

Duplicates DB08033

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08033.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08033.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08033.sdf

Formula	C₁₉H₂₄N₂O₂S₂
MW	376.53
InChIKey	UQKSYQYWUHUIEH-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
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	4.36
logP	4.7417
PSA	105.89
MR	106.161
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.37156
PM7_Total_Energy_ev	-3974.79863
PM7_Electronic_Energy_ev	-33255.42447
PM7_Dipole_Debye	3.93598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.426
PM7_LUMO_Energy_ev	-1.121
PM7_COSMO_Area_square_ang	376.59
PM7_COSMO_Volue_cubic_ang	459.06
PM7_Electron_Affinity_ev	1.121
PM7_Ionization_Energy_ev	8.426
PM7_Energy_Gap_ev	7.305
PM7_Global_Hardness_ev	3.6525
PM7_Global_Softness_ev	0.2737850787132101
PM7_Chemical_Potential_ev	-4.7735
PM7_Electronigativity_ev	4.7735
PM7_Back_Donation_Energy_ev	-0.913125
PM7_Electrophilicity_ev	3.1192747775496237
OPENEYE_Name	(5~{R})-~{N},~{N}-diethyl-5-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide
SMILES	c1cc(sc1)C(=O)Nc2c(c3c(s2)CCC(C3)C)C(=O)N(CC)CC
Canonical_SMILES	CCN(C(=O)c1c(NC(=O)c2cccs2)sc2c1C[C@H](C)CC2)CC
InChI	1/C19H24N2O2S2/c1-4-21(5-2)19(23)16-13-11-12(3)8-9-14(13)25-18(16)20-17(22)15-7-6-10-24-15/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,20,22)/f/h20H
InChI_3D	1S/C19H24N2O2S2/c1-4-21(5-2)19(23)16-13-11-12(3)8-9-14(13)25-18(16)20-17(22)15-7-6-10-24-15/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,20,22)/t12-/m1/s1
AuxInfo	1/1/N:16,17,15,18,19,1,2,13,12,3,11,14,5,7,6,4,10,8,9,20,21,23,22,24,25/E:(1,2)(4,5)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNNOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;s4;d2;d5;d4;s4;s6;s5;s7;s12;s11s13;s14;;;s16;s17;s8s10;s9s18s19;d9;d10;s3s6;s7s8;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;/rC:3.9487,3.821,0;4.6921,3.1498,0;3.0834,3.3199,0;2.6938,-.3125,0;1.736,-.0012,0;4.2857,2.2344,0;1.736,1.0058,0;3.2858,.5023,0;3.2345,-1.9769,0;4.7857,1.3684,0;.868,-.4978,0;.868,1.5138,0;0,1.0058,0;;-.5954,-1.6456,0;4.8306,-4.087,0;5.551,-.6986,0;4.5216,-3.1359,0;4.8818,-1.4417,0;4.2858,.5024,0;4.2126,-2.1848,0;2.5653,-2.72,0;5.7857,1.3685,0;3.2867,2.3404,0;2.6938,1.3169,0;4.001,4.3182,0;5.1812,3.2537,0;2.627,3.5241,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.4922,.918,0;-.1729,1.475,0;-.4925,.0863,0;-.1252,-1.8157,0;-1.0655,-1.4755,0;-.7655,-2.1158,0;4.355,-4.2415,0;5.3061,-3.9325,0;4.9851,-4.5625,0;5.9225,-1.0332,0;5.1794,-.364,0;5.8856,-.3271,0;4.9971,-2.9814,0;4.0461,-3.2904,0;4.5102,-1.1071,0;5.2534,-1.7763,0;4.5358,.0694,0;
Duplicates	DB08033
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08033.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08033.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08033.sdf