CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12482_p0 (10247)

Formula C₂₁H₃₀N₄O₅S

MW 450.55

InChIKey TWHZNAUBXFZMCA-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 3.4307

PSA 141.26

MR 120.876

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.48465

PM7_Total_Energy_ev -5381.59582

PM7_Electronic_Energy_ev -45062.09749

PM7_Dipole_Debye 6.62024

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.287

PM7_LUMO_Energy_ev -1.378

PM7_COSMO_Area_square_ang 471.49

PM7_COSMO_Volue_cubic_ang 538.28

PM7_Electron_Affinity_ev 1.378

PM7_Ionization_Energy_ev 8.287

PM7_Energy_Gap_ev 6.909

PM7_Global_Hardness_ev 3.4545

PM7_Global_Softness_ev 0.28947749312490956

PM7_Chemical_Potential_ev -4.8325

PM7_Electronigativity_ev 4.8325

PM7_Back_Donation_Energy_ev -0.863625

PM7_Electrophilicity_ev 3.3800920900275004

OPENEYE_Name ~{N}-[2-(diisopropylamino)ethyl]-2-[(2-hydroxy-4,5-dimethoxy-benzoyl)amino]thiazole-4-carboxamide

SMILES c1c(c(cc(c1OC)OC)O)C(=O)Nc2nc(cs2)C(=O)NCCN(C(C)C)C(C)C

Canonical_SMILES COc1cc(O)c(cc1OC)C(=O)Nc1scc(n1)C(=O)NCCN(C(C)C)C(C)C

InChI 1/C21H30N4O5S/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26/h9-13,26H,7-8H2,1-6H3,(H,22,28)(H,23,24,27)/f/h22,24H

InChI_3D 1S/C21H30N4O5S/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26/h9-13,26H,7-8H2,1-6H3,(H,22,28)(H,23,24,27)

AuxInfo 1/1/N:12,13,14,15,16,17,18,19,1,2,3,20,21,4,8,6,5,7,10,11,9,24,22,23,25,28,26,27,29,30,31/E:(1,2,3,4)(12,13)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2s4;s2d5;d3;;s4;s8;;;;;;;;s18;s12s13;s14s15;s8d9;s9s10;s11s18;s19s20s21;d10;d11;s6;s5s16;s7s17;s3s9;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s23;s24;s28;/rC:3.6316,3.5238,0;5.122,2.1823,0;-.3065,.9519,0;3.4252,2.5453,0;4.588,3.8331,0;4.1656,1.873,0;5.3381,3.164,0;;1.3131,.9519,0;2.4738,2.2375,0;-.5889,-.8082,0;-5.3386,-2.9154,0;-4.2383,-2.0269,0;-2.5388,-4.9553,0;-2.0302,-3.6357,0;4.0501,5.4795,0;6.4987,4.4496,0;-2.1721,-1.5106,0;-2.761,-2.3189,0;-4.3442,-3.0212,0;-2.9443,-4.0412,0;1.0014,0,0;2.2646,1.2597,0;-1.5832,-.7024,0;-3.3498,-3.1271,0;1.7315,2.9076,0;-.1833,-1.7223,0;3.9549,.8954,0;4.7944,4.8116,0;6.2895,3.4717,0;.5007,1.5426,0;3.26,3.8583,0;5.4921,1.8462,0;-.7821,1.1062,0;-5.3915,-3.4126,0;-5.2857,-2.4182,0;-5.8358,-2.8625,0;-3.7412,-2.0798,0;-4.7355,-1.9739,0;-4.1854,-1.5297,0;-2.9958,-5.158,0;-2.0817,-4.7525,0;-2.336,-5.4123,0;-1.8274,-4.0927,0;-2.233,-3.1786,0;-1.5732,-3.4329,0;3.7162,5.1074,0;4.3841,5.8517,0;3.678,5.8135,0;6.0098,4.5542,0;6.9877,4.345,0;6.6034,4.9385,0;-2.5762,-1.2162,0;-1.768,-1.8051,0;-3.1651,-2.0244,0;-2.3568,-2.6133,0;-4.3971,-3.5184,0;-3.4013,-4.2439,0;2.6357,.9246,0;-1.786,-.2453,0;4.3256,.5598,0;

Duplicates DB12482_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12482_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12482_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12482_p0.sdf

Formula	C₂₁H₃₀N₄O₅S
MW	450.55
InChIKey	TWHZNAUBXFZMCA-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	3.4307
PSA	141.26
MR	120.876
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.48465
PM7_Total_Energy_ev	-5381.59582
PM7_Electronic_Energy_ev	-45062.09749
PM7_Dipole_Debye	6.62024
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.287
PM7_LUMO_Energy_ev	-1.378
PM7_COSMO_Area_square_ang	471.49
PM7_COSMO_Volue_cubic_ang	538.28
PM7_Electron_Affinity_ev	1.378
PM7_Ionization_Energy_ev	8.287
PM7_Energy_Gap_ev	6.909
PM7_Global_Hardness_ev	3.4545
PM7_Global_Softness_ev	0.28947749312490956
PM7_Chemical_Potential_ev	-4.8325
PM7_Electronigativity_ev	4.8325
PM7_Back_Donation_Energy_ev	-0.863625
PM7_Electrophilicity_ev	3.3800920900275004
OPENEYE_Name	~{N}-[2-(diisopropylamino)ethyl]-2-[(2-hydroxy-4,5-dimethoxy-benzoyl)amino]thiazole-4-carboxamide
SMILES	c1c(c(cc(c1OC)OC)O)C(=O)Nc2nc(cs2)C(=O)NCCN(C(C)C)C(C)C
Canonical_SMILES	COc1cc(O)c(cc1OC)C(=O)Nc1scc(n1)C(=O)NCCN(C(C)C)C(C)C
InChI	1/C21H30N4O5S/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26/h9-13,26H,7-8H2,1-6H3,(H,22,28)(H,23,24,27)/f/h22,24H
InChI_3D	1S/C21H30N4O5S/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26/h9-13,26H,7-8H2,1-6H3,(H,22,28)(H,23,24,27)
AuxInfo	1/1/N:12,13,14,15,16,17,18,19,1,2,3,20,21,4,8,6,5,7,10,11,9,24,22,23,25,28,26,27,29,30,31/E:(1,2,3,4)(12,13)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2s4;s2d5;d3;;s4;s8;;;;;;;;s18;s12s13;s14s15;s8d9;s9s10;s11s18;s19s20s21;d10;d11;s6;s5s16;s7s17;s3s9;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s23;s24;s28;/rC:3.6316,3.5238,0;5.122,2.1823,0;-.3065,.9519,0;3.4252,2.5453,0;4.588,3.8331,0;4.1656,1.873,0;5.3381,3.164,0;;1.3131,.9519,0;2.4738,2.2375,0;-.5889,-.8082,0;-5.3386,-2.9154,0;-4.2383,-2.0269,0;-2.5388,-4.9553,0;-2.0302,-3.6357,0;4.0501,5.4795,0;6.4987,4.4496,0;-2.1721,-1.5106,0;-2.761,-2.3189,0;-4.3442,-3.0212,0;-2.9443,-4.0412,0;1.0014,0,0;2.2646,1.2597,0;-1.5832,-.7024,0;-3.3498,-3.1271,0;1.7315,2.9076,0;-.1833,-1.7223,0;3.9549,.8954,0;4.7944,4.8116,0;6.2895,3.4717,0;.5007,1.5426,0;3.26,3.8583,0;5.4921,1.8462,0;-.7821,1.1062,0;-5.3915,-3.4126,0;-5.2857,-2.4182,0;-5.8358,-2.8625,0;-3.7412,-2.0798,0;-4.7355,-1.9739,0;-4.1854,-1.5297,0;-2.9958,-5.158,0;-2.0817,-4.7525,0;-2.336,-5.4123,0;-1.8274,-4.0927,0;-2.233,-3.1786,0;-1.5732,-3.4329,0;3.7162,5.1074,0;4.3841,5.8517,0;3.678,5.8135,0;6.0098,4.5542,0;6.9877,4.345,0;6.6034,4.9385,0;-2.5762,-1.2162,0;-1.768,-1.8051,0;-3.1651,-2.0244,0;-2.3568,-2.6133,0;-4.3971,-3.5184,0;-3.4013,-4.2439,0;2.6357,.9246,0;-1.786,-.2453,0;4.3256,.5598,0;
Duplicates	DB12482_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12482_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12482_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12482_p0.sdf