CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08032 (7556)

Formula C₁₈H₂₂N₂O₂S₂

MW 362.5

InChIKey NZTHBWHANVWSRX-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

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 4.11

logP 4.4957

PSA 105.89

MR 101.354

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.85485

PM7_Total_Energy_ev -3824.79184

PM7_Electronic_Energy_ev -31063.27369

PM7_Dipole_Debye 3.95687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.428

PM7_LUMO_Energy_ev -1.122

PM7_COSMO_Area_square_ang 354.78

PM7_COSMO_Volue_cubic_ang 430.87

PM7_Electron_Affinity_ev 1.122

PM7_Ionization_Energy_ev 8.428

PM7_Energy_Gap_ev 7.306

PM7_Global_Hardness_ev 3.653

PM7_Global_Softness_ev 0.2737476047084588

PM7_Chemical_Potential_ev -4.775

PM7_Electronigativity_ev 4.775

PM7_Back_Donation_Energy_ev -0.91325

PM7_Electrophilicity_ev 3.120808239802902

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

SMILES c1cc(sc1)C(=O)Nc2c(c3c(s2)CCCC3)C(=O)N(CC)CC

Canonical_SMILES CCN(C(=O)c1c(sc2c1CCCC2)NC(=O)c1cccs1)CC

InChI 1/C18H22N2O2S2/c1-3-20(4-2)18(22)15-12-8-5-6-9-13(12)24-17(15)19-16(21)14-10-7-11-23-14/h7,10-11H,3-6,8-9H2,1-2H3,(H,19,21)/f/h19H

InChI_3D 1S/C18H22N2O2S2/c1-3-20(4-2)18(22)15-12-8-5-6-9-13(12)24-17(15)19-16(21)14-10-7-11-23-14/h7,10-11H,3-6,8-9H2,1-2H3,(H,19,21)

AuxInfo 1/1/N:15,16,17,18,13,14,1,11,12,2,3,5,7,6,4,10,8,9,19,20,22,21,23,24/E:(1,2)(3,4)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNOOSSHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;s4;d2;d5;d4;s4;s6;s5;s7;s11;s12s13;;;s15;s16;s8s10;s9s17s18;d9;d10;s3s6;s7s8;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;/rC:7.3282,1.8701,0;6.3752,2.1782,0;7.327,.8702,0;2.6938,-.3125,0;1.736,-.0012,0;5.7857,1.3685,0;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;.6091,-2.3041,0;3.1833,-4.6221,0;1.5872,-2.512,0;2.8743,-3.6711,0;4.2858,.5024,0;2.5653,-2.72,0;4.2126,-2.1848,0;4.2857,2.2344,0;6.3771,.5564,0;2.6938,1.3169,0;7.7326,2.1641,0;6.2206,2.6537,0;7.7321,.577,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;-.1729,1.475,0;.713,-1.815,0;.5051,-2.7931,0;.12,-2.2001,0;3.6588,-4.4676,0;2.7077,-4.7766,0;3.3378,-5.0977,0;1.4832,-3.0011,0;1.6912,-2.023,0;3.3498,-3.5166,0;2.3988,-3.8255,0;4.5358,.0694,0;

Duplicates DB08032

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08032.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08032.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08032.sdf

Formula	C₁₈H₂₂N₂O₂S₂
MW	362.5
InChIKey	NZTHBWHANVWSRX-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
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	4.11
logP	4.4957
PSA	105.89
MR	101.354
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.85485
PM7_Total_Energy_ev	-3824.79184
PM7_Electronic_Energy_ev	-31063.27369
PM7_Dipole_Debye	3.95687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.428
PM7_LUMO_Energy_ev	-1.122
PM7_COSMO_Area_square_ang	354.78
PM7_COSMO_Volue_cubic_ang	430.87
PM7_Electron_Affinity_ev	1.122
PM7_Ionization_Energy_ev	8.428
PM7_Energy_Gap_ev	7.306
PM7_Global_Hardness_ev	3.653
PM7_Global_Softness_ev	0.2737476047084588
PM7_Chemical_Potential_ev	-4.775
PM7_Electronigativity_ev	4.775
PM7_Back_Donation_Energy_ev	-0.91325
PM7_Electrophilicity_ev	3.120808239802902
OPENEYE_Name	~{N},~{N}-diethyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide
SMILES	c1cc(sc1)C(=O)Nc2c(c3c(s2)CCCC3)C(=O)N(CC)CC
Canonical_SMILES	CCN(C(=O)c1c(sc2c1CCCC2)NC(=O)c1cccs1)CC
InChI	1/C18H22N2O2S2/c1-3-20(4-2)18(22)15-12-8-5-6-9-13(12)24-17(15)19-16(21)14-10-7-11-23-14/h7,10-11H,3-6,8-9H2,1-2H3,(H,19,21)/f/h19H
InChI_3D	1S/C18H22N2O2S2/c1-3-20(4-2)18(22)15-12-8-5-6-9-13(12)24-17(15)19-16(21)14-10-7-11-23-14/h7,10-11H,3-6,8-9H2,1-2H3,(H,19,21)
AuxInfo	1/1/N:15,16,17,18,13,14,1,11,12,2,3,5,7,6,4,10,8,9,19,20,22,21,23,24/E:(1,2)(3,4)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNOOSSHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;s4;d2;d5;d4;s4;s6;s5;s7;s11;s12s13;;;s15;s16;s8s10;s9s17s18;d9;d10;s3s6;s7s8;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;/rC:7.3282,1.8701,0;6.3752,2.1782,0;7.327,.8702,0;2.6938,-.3125,0;1.736,-.0012,0;5.7857,1.3685,0;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;.6091,-2.3041,0;3.1833,-4.6221,0;1.5872,-2.512,0;2.8743,-3.6711,0;4.2858,.5024,0;2.5653,-2.72,0;4.2126,-2.1848,0;4.2857,2.2344,0;6.3771,.5564,0;2.6938,1.3169,0;7.7326,2.1641,0;6.2206,2.6537,0;7.7321,.577,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;-.1729,1.475,0;.713,-1.815,0;.5051,-2.7931,0;.12,-2.2001,0;3.6588,-4.4676,0;2.7077,-4.7766,0;3.3378,-5.0977,0;1.4832,-3.0011,0;1.6912,-2.023,0;3.3498,-3.5166,0;2.3988,-3.8255,0;4.5358,.0694,0;
Duplicates	DB08032
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08032.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08032.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08032.sdf