CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02840 (3111)

Formula C₁₉H₁₆N₂O₆

MW 368.35

InChIKey LCTWZJKHOGKNMX-GWZBNUJDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.13

logP 3.1442

PSA 124.9

MR 96.301

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.83702

PM7_Total_Energy_ev -4692.215

PM7_Electronic_Energy_ev -36163.5254

PM7_Dipole_Debye 1.32912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.659

PM7_LUMO_Energy_ev -0.708

PM7_COSMO_Area_square_ang 349.69

PM7_COSMO_Volue_cubic_ang 404.13

PM7_Electron_Affinity_ev 0.708

PM7_Ionization_Energy_ev 8.659

PM7_Energy_Gap_ev 7.951

PM7_Global_Hardness_ev 3.9755

PM7_Global_Softness_ev 0.2515406867060747

PM7_Chemical_Potential_ev -4.6835

PM7_Electronigativity_ev 4.6835

PM7_Back_Donation_Energy_ev -0.993875

PM7_Electrophilicity_ev 2.758794145390517

OPENEYE_Name 4-(1,3-benzodioxol-5-yl)-3-(5-ethyl-2,4-dihydroxy-phenyl)-1~{H}-pyrazole-5-carboxylic acid

SMILES c1cc2c(cc1c3c(n[nH]c3C(=O)O)c4cc(c(cc4O)O)CC)OCO2

Canonical_SMILES CCc1cc(c(cc1O)O)c1n[nH]c(c1c1ccc2c(c1)OCO2)C(=O)O

InChI 1/C19H16N2O6/c1-2-9-5-11(13(23)7-12(9)22)17-16(18(19(24)25)21-20-17)10-3-4-14-15(6-10)27-8-26-14/h3-7,22-23H,2,8H2,1H3,(H,20,21)(H,24,25)/f/h21,24H

InChI_3D 1S/C19H16N2O6/c1-2-9-5-11(13(23)7-12(9)22)17-16(18(19(24)25)21-20-17)10-3-4-14-15(6-10)27-8-26-14/h3-7,22-23H,2,8H2,1H3,(H,20,21)(H,24,25)

AuxInfo 1/1/N:18,19,1,2,3,4,5,17,9,6,7,13,12,10,11,8,14,15,16,20,21,26,25,22,27,23,24/E:(24,25)/F:18,19,1,2,3,4,5,17,9,6,7,13,12,10,11,8,14,15,16,20,21,26,25,27,22,23,24/rA:43nCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;s1d4;d3;s6;s3;s2;s4d10;d5s7;s5d9;s7s8;d8;s15;;;s9s18;d14;s15s20;d16;s10s17;s11s17;s12;s13;s16;s1;s2;s3;s4;s5;s17;s17;s18;s18;s18;s19;s19;s21;s25;s26;s27;/rC:-.6239,-2.3344,0;-1.2125,-3.1498,0;-1.9986,.5888,0;-2.0257,-1.3099,0;-2.4193,2.5493,0;-1.0305,-1.4144,0;-1.2577,1.2604,0;;-2.9548,.899,0;-2.2117,-3.0362,0;-2.6188,-2.115,0;-1.4632,2.2391,0;-3.1699,1.8809,0;-.3065,.9518,0;1.0015,0,0;1.5883,-.8097,0;-3.8328,-3.2021,0;-4.4365,-.4442,0;-3.6957,.2274,0;.5008,1.5426,0;1.3133,.9518,0;1.1805,-1.7228,0;-2.962,-3.7078,0;-3.6207,-2.2175,0;-.7193,2.9075,0;-4.1211,2.1895,0;2.583,-.7064,0;-.1266,-2.3865,0;-1.0103,-3.6071,0;-1.8938,.0999,0;-2.2275,-.8525,0;-2.522,3.0387,0;-4.0374,-3.6583,0;-4.3079,-3.0463,0;-4.1007,-.8147,0;-4.7724,-.0738,0;-4.807,-.78,0;-3.3598,-.143,0;-4.0315,.5979,0;1.789,1.1056,0;-.8228,3.3967,0;-4.4926,1.8548,0;2.8764,-1.1113,0;

Duplicates DB02840

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02840.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02840.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02840.sdf

Formula	C₁₉H₁₆N₂O₆
MW	368.35
InChIKey	LCTWZJKHOGKNMX-GWZBNUJDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.13
logP	3.1442
PSA	124.9
MR	96.301
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.83702
PM7_Total_Energy_ev	-4692.215
PM7_Electronic_Energy_ev	-36163.5254
PM7_Dipole_Debye	1.32912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.659
PM7_LUMO_Energy_ev	-0.708
PM7_COSMO_Area_square_ang	349.69
PM7_COSMO_Volue_cubic_ang	404.13
PM7_Electron_Affinity_ev	0.708
PM7_Ionization_Energy_ev	8.659
PM7_Energy_Gap_ev	7.951
PM7_Global_Hardness_ev	3.9755
PM7_Global_Softness_ev	0.2515406867060747
PM7_Chemical_Potential_ev	-4.6835
PM7_Electronigativity_ev	4.6835
PM7_Back_Donation_Energy_ev	-0.993875
PM7_Electrophilicity_ev	2.758794145390517
OPENEYE_Name	4-(1,3-benzodioxol-5-yl)-3-(5-ethyl-2,4-dihydroxy-phenyl)-1~{H}-pyrazole-5-carboxylic acid
SMILES	c1cc2c(cc1c3c(n[nH]c3C(=O)O)c4cc(c(cc4O)O)CC)OCO2
Canonical_SMILES	CCc1cc(c(cc1O)O)c1n[nH]c(c1c1ccc2c(c1)OCO2)C(=O)O
InChI	1/C19H16N2O6/c1-2-9-5-11(13(23)7-12(9)22)17-16(18(19(24)25)21-20-17)10-3-4-14-15(6-10)27-8-26-14/h3-7,22-23H,2,8H2,1H3,(H,20,21)(H,24,25)/f/h21,24H
InChI_3D	1S/C19H16N2O6/c1-2-9-5-11(13(23)7-12(9)22)17-16(18(19(24)25)21-20-17)10-3-4-14-15(6-10)27-8-26-14/h3-7,22-23H,2,8H2,1H3,(H,20,21)(H,24,25)
AuxInfo	1/1/N:18,19,1,2,3,4,5,17,9,6,7,13,12,10,11,8,14,15,16,20,21,26,25,22,27,23,24/E:(24,25)/F:18,19,1,2,3,4,5,17,9,6,7,13,12,10,11,8,14,15,16,20,21,26,25,27,22,23,24/rA:43nCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;s1d4;d3;s6;s3;s2;s4d10;d5s7;s5d9;s7s8;d8;s15;;;s9s18;d14;s15s20;d16;s10s17;s11s17;s12;s13;s16;s1;s2;s3;s4;s5;s17;s17;s18;s18;s18;s19;s19;s21;s25;s26;s27;/rC:-.6239,-2.3344,0;-1.2125,-3.1498,0;-1.9986,.5888,0;-2.0257,-1.3099,0;-2.4193,2.5493,0;-1.0305,-1.4144,0;-1.2577,1.2604,0;;-2.9548,.899,0;-2.2117,-3.0362,0;-2.6188,-2.115,0;-1.4632,2.2391,0;-3.1699,1.8809,0;-.3065,.9518,0;1.0015,0,0;1.5883,-.8097,0;-3.8328,-3.2021,0;-4.4365,-.4442,0;-3.6957,.2274,0;.5008,1.5426,0;1.3133,.9518,0;1.1805,-1.7228,0;-2.962,-3.7078,0;-3.6207,-2.2175,0;-.7193,2.9075,0;-4.1211,2.1895,0;2.583,-.7064,0;-.1266,-2.3865,0;-1.0103,-3.6071,0;-1.8938,.0999,0;-2.2275,-.8525,0;-2.522,3.0387,0;-4.0374,-3.6583,0;-4.3079,-3.0463,0;-4.1007,-.8147,0;-4.7724,-.0738,0;-4.807,-.78,0;-3.3598,-.143,0;-4.0315,.5979,0;1.789,1.1056,0;-.8228,3.3967,0;-4.4926,1.8548,0;2.8764,-1.1113,0;
Duplicates	DB02840
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02840.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02840.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02840.sdf