CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05596_p0 (5515)

Formula C₁₉H₂₇N₃O₃S

MW 377.5

InChIKey SCHKZZSVELPJKU-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 3.2841

PSA 102.81

MR 110.326

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.16251

PM7_Total_Energy_ev -4319.74854

PM7_Electronic_Energy_ev -36016.75106

PM7_Dipole_Debye 8.44807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.403

PM7_LUMO_Energy_ev -1.07

PM7_COSMO_Area_square_ang 391.45

PM7_COSMO_Volue_cubic_ang 459.51

PM7_Electron_Affinity_ev 1.07

PM7_Ionization_Energy_ev 8.403

PM7_Energy_Gap_ev 7.333

PM7_Global_Hardness_ev 3.6665

PM7_Global_Softness_ev 0.2727396699849993

PM7_Chemical_Potential_ev -4.7365

PM7_Electronigativity_ev 4.7365

PM7_Back_Donation_Energy_ev -0.916625

PM7_Electrophilicity_ev 3.059379824082913

OPENEYE_Name 4-hydroxy-7-isopropyl-6-oxo-~{N}-[3-(1-piperidyl)propyl]thieno[2,3-b]pyridine-5-carboxamide

SMILES c1csc2c1c(c(c(=O)n2C(C)C)C(=O)NCCCN3CCCCC3)O

Canonical_SMILES CC(n1c(=O)c(C(=O)NCCCN2CCCCC2)c(c2c1scc2)O)C

InChI 1/C19H27N3O3S/c1-13(2)22-18(25)15(16(23)14-7-12-26-19(14)22)17(24)20-8-6-11-21-9-4-3-5-10-21/h7,12-13,23H,3-6,8-11H2,1-2H3,(H,20,24)/f/h20H

InChI_3D 1S/C19H27N3O3S/c1-13(2)22-18(25)15(16(23)14-7-12-26-19(14)22)17(24)20-8-6-11-21-9-4-3-5-10-21/h7,12-13,23H,3-6,8-11H2,1-2H3,(H,20,24)

AuxInfo 1/1/N:14,15,9,10,11,16,1,18,12,13,17,2,19,3,6,5,8,7,4,22,21,20,25,24,23,26/E:(1,2)(4,5)(9,10)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s3;d5;s6;s6;;s9;s9;s10;s11;;;;s16;s16;s14s15;s4s7s19;s12s13s17;s8s18;d7;d8;s5;s2s4;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;s25;/rC:2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;;0,1.0058,0;-.8653,-.5013,0;-6.0647,-4.514,0;-6.069,-3.5139,0;-5.1993,-5.0152,0;-5.1992,-3.0101,0;-4.3295,-4.5114,0;.868,3.5138,0;1.868,2.5138,0;-2.5945,-2.5038,0;-3.4598,-3.005,0;-1.7292,-2.0025,0;.868,2.5138,0;.868,1.5138,0;-4.3251,-3.5063,0;-.8639,-1.5013,0;-.8675,1.5032,0;-1.732,-.0025,0;.8675,-1.4978,0;2.6938,1.3169,0;2.8483,-.788,0;3.7858,.5023,0;-6.2355,-4.9839,0;-6.5573,-4.4283,0;-6.5611,-3.6024,0;-6.2412,-3.0445,0;-4.8778,-5.3981,0;-5.5209,-5.3981,0;-5.5219,-2.6282,0;-4.8799,-2.6253,0;-3.8369,-4.4258,0;-4.1588,-4.9813,0;.368,3.5138,0;1.368,3.5138,0;.868,4.0138,0;1.868,3.0138,0;1.868,2.0138,0;2.368,2.5138,0;-2.8451,-2.0711,0;-2.3438,-2.9364,0;-3.2091,-3.4377,0;-3.7104,-2.5724,0;-1.9798,-1.5699,0;-1.4785,-2.4352,0;.368,2.5138,0;-.4305,-1.7506,0;1.3004,-1.748,0;

Duplicates DB05596_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05596_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05596_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05596_p0.sdf

Formula	C₁₉H₂₇N₃O₃S
MW	377.5
InChIKey	SCHKZZSVELPJKU-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	3.2841
PSA	102.81
MR	110.326
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.16251
PM7_Total_Energy_ev	-4319.74854
PM7_Electronic_Energy_ev	-36016.75106
PM7_Dipole_Debye	8.44807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.403
PM7_LUMO_Energy_ev	-1.07
PM7_COSMO_Area_square_ang	391.45
PM7_COSMO_Volue_cubic_ang	459.51
PM7_Electron_Affinity_ev	1.07
PM7_Ionization_Energy_ev	8.403
PM7_Energy_Gap_ev	7.333
PM7_Global_Hardness_ev	3.6665
PM7_Global_Softness_ev	0.2727396699849993
PM7_Chemical_Potential_ev	-4.7365
PM7_Electronigativity_ev	4.7365
PM7_Back_Donation_Energy_ev	-0.916625
PM7_Electrophilicity_ev	3.059379824082913
OPENEYE_Name	4-hydroxy-7-isopropyl-6-oxo-~{N}-[3-(1-piperidyl)propyl]thieno[2,3-b]pyridine-5-carboxamide
SMILES	c1csc2c1c(c(c(=O)n2C(C)C)C(=O)NCCCN3CCCCC3)O
Canonical_SMILES	CC(n1c(=O)c(C(=O)NCCCN2CCCCC2)c(c2c1scc2)O)C
InChI	1/C19H27N3O3S/c1-13(2)22-18(25)15(16(23)14-7-12-26-19(14)22)17(24)20-8-6-11-21-9-4-3-5-10-21/h7,12-13,23H,3-6,8-11H2,1-2H3,(H,20,24)/f/h20H
InChI_3D	1S/C19H27N3O3S/c1-13(2)22-18(25)15(16(23)14-7-12-26-19(14)22)17(24)20-8-6-11-21-9-4-3-5-10-21/h7,12-13,23H,3-6,8-11H2,1-2H3,(H,20,24)
AuxInfo	1/1/N:14,15,9,10,11,16,1,18,12,13,17,2,19,3,6,5,8,7,4,22,21,20,25,24,23,26/E:(1,2)(4,5)(9,10)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s3;d5;s6;s6;;s9;s9;s10;s11;;;;s16;s16;s14s15;s4s7s19;s12s13s17;s8s18;d7;d8;s5;s2s4;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;s25;/rC:2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;;0,1.0058,0;-.8653,-.5013,0;-6.0647,-4.514,0;-6.069,-3.5139,0;-5.1993,-5.0152,0;-5.1992,-3.0101,0;-4.3295,-4.5114,0;.868,3.5138,0;1.868,2.5138,0;-2.5945,-2.5038,0;-3.4598,-3.005,0;-1.7292,-2.0025,0;.868,2.5138,0;.868,1.5138,0;-4.3251,-3.5063,0;-.8639,-1.5013,0;-.8675,1.5032,0;-1.732,-.0025,0;.8675,-1.4978,0;2.6938,1.3169,0;2.8483,-.788,0;3.7858,.5023,0;-6.2355,-4.9839,0;-6.5573,-4.4283,0;-6.5611,-3.6024,0;-6.2412,-3.0445,0;-4.8778,-5.3981,0;-5.5209,-5.3981,0;-5.5219,-2.6282,0;-4.8799,-2.6253,0;-3.8369,-4.4258,0;-4.1588,-4.9813,0;.368,3.5138,0;1.368,3.5138,0;.868,4.0138,0;1.868,3.0138,0;1.868,2.0138,0;2.368,2.5138,0;-2.8451,-2.0711,0;-2.3438,-2.9364,0;-3.2091,-3.4377,0;-3.7104,-2.5724,0;-1.9798,-1.5699,0;-1.4785,-2.4352,0;.368,2.5138,0;-.4305,-1.7506,0;1.3004,-1.748,0;
Duplicates	DB05596_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05596_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05596_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05596_p0.sdf