CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05298 (5396)

Formula C₁₉H₁₈N₂O₄S

MW 370.42

InChIKey XDBHURGONHZNJF-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 4.3677

PSA 109.78

MR 100.338

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.28381

PM7_Total_Energy_ev -4305.68645

PM7_Electronic_Energy_ev -31306.03134

PM7_Dipole_Debye 3.60403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.513

PM7_LUMO_Energy_ev -1.213

PM7_COSMO_Area_square_ang 391.25

PM7_COSMO_Volue_cubic_ang 422.14

PM7_Electron_Affinity_ev 1.213

PM7_Ionization_Energy_ev 8.513

PM7_Energy_Gap_ev 7.3

PM7_Global_Hardness_ev 3.65

PM7_Global_Softness_ev 0.273972602739726

PM7_Chemical_Potential_ev -4.863

PM7_Electronigativity_ev 4.863

PM7_Back_Donation_Energy_ev -0.9125

PM7_Electrophilicity_ev 3.239557397260274

OPENEYE_Name 6-[2-(3,4-diethoxyphenyl)thiazol-4-yl]pyridine-2-carboxylic acid

SMILES c1cc(nc(c1)C(=O)O)c2csc(n2)c3ccc(c(c3)OCC)OCC

Canonical_SMILES CCOc1cc(ccc1OCC)c1scc(n1)c1cccc(n1)C(=O)O

InChI 1/C19H18N2O4S/c1-3-24-16-9-8-12(10-17(16)25-4-2)18-21-15(11-26-18)13-6-5-7-14(20-13)19(22)23/h5-11H,3-4H2,1-2H3,(H,22,23)/f/h22H

InChI_3D 1S/C19H18N2O4S/c1-3-24-16-9-8-12(10-17(16)25-4-2)18-21-15(11-26-18)13-6-5-7-14(20-13)19(22)23/h5-11H,3-4H2,1-2H3,(H,22,23)

AuxInfo 1/1/N:16,17,18,19,1,4,5,2,3,6,7,8,11,13,12,9,10,14,15,20,21,22,23,24,25,26/E:(22,23)/F:16,17,18,19,1,4,5,2,3,6,7,8,11,13,12,9,10,14,15,20,21,23,22,24,25,26/rA:44nCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2d6;s3;s6d9;s4;d7s11;d5;s8;s13;;;s16;s17;d11s13;s12d14;d15;s15;s9s18;s10s19;s7s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s23;/rC:;-4.7219,1.3114,0;-5.7156,1.1996,0;-.8675,.4975,0;.8675,.4975,0;-4.9109,3.0362,0;-1.8438,2.9942,0;-4.3165,2.2256,0;-6.3101,2.0103,0;-5.9107,2.9327,0;-.8675,1.5027,0;-1.735,2.0001,0;.8675,1.5027,0;-3.3223,2.3331,0;1.735,2.0001,0;-8.1038,.0654,0;-5.6966,5.5697,0;-7.7038,.9819,0;-6.0993,4.6544,0;0,2.0104,0;-2.6492,1.5914,0;2.5995,1.4976,0;1.7379,3.0001,0;-7.3038,1.8984,0;-6.502,3.7391,0;-2.8218,3.204,0;0,-.5,0;-4.4262,.9082,0;-5.9163,.7417,0;-1.3001,.2469,0;1.3001,.2469,0;-4.7082,3.4933,0;-1.4726,3.3293,0;-8.5621,.2654,0;-7.6455,-.1346,0;-8.3038,-.3929,0;-5.239,5.3684,0;-6.1543,5.7711,0;-5.4953,6.0274,0;-8.162,1.1819,0;-7.2455,.7819,0;-6.557,4.8558,0;-5.6417,4.4531,0;2.1717,3.2489,0;

Duplicates DB05298

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05298.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05298.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05298.sdf

Formula	C₁₉H₁₈N₂O₄S
MW	370.42
InChIKey	XDBHURGONHZNJF-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	4.3677
PSA	109.78
MR	100.338
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.28381
PM7_Total_Energy_ev	-4305.68645
PM7_Electronic_Energy_ev	-31306.03134
PM7_Dipole_Debye	3.60403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.513
PM7_LUMO_Energy_ev	-1.213
PM7_COSMO_Area_square_ang	391.25
PM7_COSMO_Volue_cubic_ang	422.14
PM7_Electron_Affinity_ev	1.213
PM7_Ionization_Energy_ev	8.513
PM7_Energy_Gap_ev	7.3
PM7_Global_Hardness_ev	3.65
PM7_Global_Softness_ev	0.273972602739726
PM7_Chemical_Potential_ev	-4.863
PM7_Electronigativity_ev	4.863
PM7_Back_Donation_Energy_ev	-0.9125
PM7_Electrophilicity_ev	3.239557397260274
OPENEYE_Name	6-[2-(3,4-diethoxyphenyl)thiazol-4-yl]pyridine-2-carboxylic acid
SMILES	c1cc(nc(c1)C(=O)O)c2csc(n2)c3ccc(c(c3)OCC)OCC
Canonical_SMILES	CCOc1cc(ccc1OCC)c1scc(n1)c1cccc(n1)C(=O)O
InChI	1/C19H18N2O4S/c1-3-24-16-9-8-12(10-17(16)25-4-2)18-21-15(11-26-18)13-6-5-7-14(20-13)19(22)23/h5-11H,3-4H2,1-2H3,(H,22,23)/f/h22H
InChI_3D	1S/C19H18N2O4S/c1-3-24-16-9-8-12(10-17(16)25-4-2)18-21-15(11-26-18)13-6-5-7-14(20-13)19(22)23/h5-11H,3-4H2,1-2H3,(H,22,23)
AuxInfo	1/1/N:16,17,18,19,1,4,5,2,3,6,7,8,11,13,12,9,10,14,15,20,21,22,23,24,25,26/E:(22,23)/F:16,17,18,19,1,4,5,2,3,6,7,8,11,13,12,9,10,14,15,20,21,23,22,24,25,26/rA:44nCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2d6;s3;s6d9;s4;d7s11;d5;s8;s13;;;s16;s17;d11s13;s12d14;d15;s15;s9s18;s10s19;s7s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s23;/rC:;-4.7219,1.3114,0;-5.7156,1.1996,0;-.8675,.4975,0;.8675,.4975,0;-4.9109,3.0362,0;-1.8438,2.9942,0;-4.3165,2.2256,0;-6.3101,2.0103,0;-5.9107,2.9327,0;-.8675,1.5027,0;-1.735,2.0001,0;.8675,1.5027,0;-3.3223,2.3331,0;1.735,2.0001,0;-8.1038,.0654,0;-5.6966,5.5697,0;-7.7038,.9819,0;-6.0993,4.6544,0;0,2.0104,0;-2.6492,1.5914,0;2.5995,1.4976,0;1.7379,3.0001,0;-7.3038,1.8984,0;-6.502,3.7391,0;-2.8218,3.204,0;0,-.5,0;-4.4262,.9082,0;-5.9163,.7417,0;-1.3001,.2469,0;1.3001,.2469,0;-4.7082,3.4933,0;-1.4726,3.3293,0;-8.5621,.2654,0;-7.6455,-.1346,0;-8.3038,-.3929,0;-5.239,5.3684,0;-6.1543,5.7711,0;-5.4953,6.0274,0;-8.162,1.1819,0;-7.2455,.7819,0;-6.557,4.8558,0;-5.6417,4.4531,0;2.1717,3.2489,0;
Duplicates	DB05298
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05298.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05298.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05298.sdf