CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194775 (107958)

Formula C₈H₁₀N₂O₄

MW 198.18

InChIKey INIPCPYOESSJQP-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

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 -2.1

logP 0.295

PSA 81.42

MR 46.5348

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.23596

PM7_Total_Energy_ev -2670.37102

PM7_Electronic_Energy_ev -14479.97584

PM7_Dipole_Debye 2.50374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.359

PM7_LUMO_Energy_ev -0.956

PM7_COSMO_Area_square_ang 219.38

PM7_COSMO_Volue_cubic_ang 222.29

PM7_Electron_Affinity_ev 0.956

PM7_Ionization_Energy_ev 10.359

PM7_Energy_Gap_ev 9.403

PM7_Global_Hardness_ev 4.7015

PM7_Global_Softness_ev 0.2126980750824205

PM7_Chemical_Potential_ev -5.6575

PM7_Electronigativity_ev 5.6575

PM7_Back_Donation_Energy_ev -1.175375

PM7_Electrophilicity_ev 3.4039462139742636

OPENEYE_Name 4-ethoxycarbonyl-1-methyl-pyrazole-5-carboxylic acid

SMILES c1c(c(n(n1)C)C(=O)O)C(=O)OCC

Canonical_SMILES CCOC(=O)c1cnn(c1C(=O)O)C

InChI 1/C8H10N2O4/c1-3-14-8(13)5-4-9-10(2)6(5)7(11)12/h4H,3H2,1-2H3,(H,11,12)/f/h11H

InChI_3D 1S/C8H10N2O4/c1-3-14-8(13)5-4-9-10(2)6(5)7(11)12/h4H,3H2,1-2H3,(H,11,12)

AuxInfo 1/1/N:6,7,8,1,2,3,5,4,9,10,12,13,11,14/E:(11,12)/F:6,7,8,1,2,3,5,4,9,10,13,12,11,14/rA:24nCCCCCCCCNNOOOOHHHHHHHHHH/rB:s1;d2;s2;s3;;;s6;d1;s3s7s9;d4;d5;s5;s4s8;s1;s6;s6;s6;s7;s7;s7;s8;s8;s13;/rC:-.3065,.9518,0;;1.0015,0,0;-.5888,-.8082,0;1.5883,-.8097,0;-1.361,-3.3388,0;2.2648,1.2595,0;-.7722,-2.5306,0;.5008,1.5426,0;1.3133,.9518,0;-1.5832,-.7024,0;1.1805,-1.7228,0;2.583,-.7064,0;-.1833,-1.7223,0;-.7821,1.1061,0;-.9569,-3.6332,0;-1.7651,-3.0444,0;-1.6554,-3.7429,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;-1.1763,-2.2361,0;-.368,-2.825,0;2.8764,-1.1113,0;

Duplicates ChEBI194775

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194775.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194775.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194775.sdf

Formula	C₈H₁₀N₂O₄
MW	198.18
InChIKey	INIPCPYOESSJQP-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
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	-2.1
logP	0.295
PSA	81.42
MR	46.5348
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.23596
PM7_Total_Energy_ev	-2670.37102
PM7_Electronic_Energy_ev	-14479.97584
PM7_Dipole_Debye	2.50374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.359
PM7_LUMO_Energy_ev	-0.956
PM7_COSMO_Area_square_ang	219.38
PM7_COSMO_Volue_cubic_ang	222.29
PM7_Electron_Affinity_ev	0.956
PM7_Ionization_Energy_ev	10.359
PM7_Energy_Gap_ev	9.403
PM7_Global_Hardness_ev	4.7015
PM7_Global_Softness_ev	0.2126980750824205
PM7_Chemical_Potential_ev	-5.6575
PM7_Electronigativity_ev	5.6575
PM7_Back_Donation_Energy_ev	-1.175375
PM7_Electrophilicity_ev	3.4039462139742636
OPENEYE_Name	4-ethoxycarbonyl-1-methyl-pyrazole-5-carboxylic acid
SMILES	c1c(c(n(n1)C)C(=O)O)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1cnn(c1C(=O)O)C
InChI	1/C8H10N2O4/c1-3-14-8(13)5-4-9-10(2)6(5)7(11)12/h4H,3H2,1-2H3,(H,11,12)/f/h11H
InChI_3D	1S/C8H10N2O4/c1-3-14-8(13)5-4-9-10(2)6(5)7(11)12/h4H,3H2,1-2H3,(H,11,12)
AuxInfo	1/1/N:6,7,8,1,2,3,5,4,9,10,12,13,11,14/E:(11,12)/F:6,7,8,1,2,3,5,4,9,10,13,12,11,14/rA:24nCCCCCCCCNNOOOOHHHHHHHHHH/rB:s1;d2;s2;s3;;;s6;d1;s3s7s9;d4;d5;s5;s4s8;s1;s6;s6;s6;s7;s7;s7;s8;s8;s13;/rC:-.3065,.9518,0;;1.0015,0,0;-.5888,-.8082,0;1.5883,-.8097,0;-1.361,-3.3388,0;2.2648,1.2595,0;-.7722,-2.5306,0;.5008,1.5426,0;1.3133,.9518,0;-1.5832,-.7024,0;1.1805,-1.7228,0;2.583,-.7064,0;-.1833,-1.7223,0;-.7821,1.1061,0;-.9569,-3.6332,0;-1.7651,-3.0444,0;-1.6554,-3.7429,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;-1.1763,-2.2361,0;-.368,-2.825,0;2.8764,-1.1113,0;
Duplicates	ChEBI194775
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194775.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194775.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194775.sdf