CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31119 (9129)

Formula C₇H₇NO₄

MW 169.14

InChIKey DVIKMLHVAWYDMS-FLKJISBTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.36

logP 0.7195

PSA 90.39

MR 39.6773

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.19697

PM7_Total_Energy_ev -2322.30358

PM7_Electronic_Energy_ev -11115.13526

PM7_Dipole_Debye 4.32637

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.949

PM7_LUMO_Energy_ev -0.549

PM7_COSMO_Area_square_ang 183.15

PM7_COSMO_Volue_cubic_ang 183.72

PM7_Electron_Affinity_ev 0.549

PM7_Ionization_Energy_ev 9.949

PM7_Energy_Gap_ev 9.4

PM7_Global_Hardness_ev 4.7

PM7_Global_Softness_ev 0.2127659574468085

PM7_Chemical_Potential_ev -5.249

PM7_Electronigativity_ev 5.249

PM7_Back_Donation_Energy_ev -1.175

PM7_Electrophilicity_ev 2.931063936170213

OPENEYE_Name 3-methyl-1~{H}-pyrrole-2,4-dicarboxylic acid

SMILES c1c(c(c([nH]1)C(=O)O)C)C(=O)O

Canonical_SMILES OC(=O)c1[nH]cc(c1C)C(=O)O

InChI 1/C7H7NO4/c1-3-4(6(9)10)2-8-5(3)7(11)12/h2,8H,1H3,(H,9,10)(H,11,12)/f/h9,11H

InChI_3D 1S/C7H7NO4/c1-3-4(6(9)10)2-8-5(3)7(11)12/h2,8H,1H3,(H,9,10)(H,11,12)

AuxInfo 1/1/N:7,1,3,2,4,5,6,8,9,11,10,12/E:(9,10)(11,12)/F:7,1,3,2,4,5,6,8,11,9,12,10/rA:19nCCCCCCCNOOOOHHHHHHH/rB:d1;s2;d3;s2;s4;s3;s1s4;d5;d6;s5;s6;s1;s7;s7;s7;s8;s11;s12;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;-.5888,-.8082,0;2.2648,1.2595,0;1.5883,-.8097,0;.5008,1.5426,0;-1.5832,-.7024,0;3.007,.5893,0;-.1833,-1.7223,0;2.4741,2.2373,0;-.7821,1.1061,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;.5,2.0426,0;-.4777,-2.1264,0;2.9498,2.3912,0;

Duplicates ChEBI31119

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31119.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31119.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31119.sdf

Formula	C₇H₇NO₄
MW	169.14
InChIKey	DVIKMLHVAWYDMS-FLKJISBTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.36
logP	0.7195
PSA	90.39
MR	39.6773
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.19697
PM7_Total_Energy_ev	-2322.30358
PM7_Electronic_Energy_ev	-11115.13526
PM7_Dipole_Debye	4.32637
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.949
PM7_LUMO_Energy_ev	-0.549
PM7_COSMO_Area_square_ang	183.15
PM7_COSMO_Volue_cubic_ang	183.72
PM7_Electron_Affinity_ev	0.549
PM7_Ionization_Energy_ev	9.949
PM7_Energy_Gap_ev	9.4
PM7_Global_Hardness_ev	4.7
PM7_Global_Softness_ev	0.2127659574468085
PM7_Chemical_Potential_ev	-5.249
PM7_Electronigativity_ev	5.249
PM7_Back_Donation_Energy_ev	-1.175
PM7_Electrophilicity_ev	2.931063936170213
OPENEYE_Name	3-methyl-1~{H}-pyrrole-2,4-dicarboxylic acid
SMILES	c1c(c(c([nH]1)C(=O)O)C)C(=O)O
Canonical_SMILES	OC(=O)c1[nH]cc(c1C)C(=O)O
InChI	1/C7H7NO4/c1-3-4(6(9)10)2-8-5(3)7(11)12/h2,8H,1H3,(H,9,10)(H,11,12)/f/h9,11H
InChI_3D	1S/C7H7NO4/c1-3-4(6(9)10)2-8-5(3)7(11)12/h2,8H,1H3,(H,9,10)(H,11,12)
AuxInfo	1/1/N:7,1,3,2,4,5,6,8,9,11,10,12/E:(9,10)(11,12)/F:7,1,3,2,4,5,6,8,11,9,12,10/rA:19nCCCCCCCNOOOOHHHHHHH/rB:d1;s2;d3;s2;s4;s3;s1s4;d5;d6;s5;s6;s1;s7;s7;s7;s8;s11;s12;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;-.5888,-.8082,0;2.2648,1.2595,0;1.5883,-.8097,0;.5008,1.5426,0;-1.5832,-.7024,0;3.007,.5893,0;-.1833,-1.7223,0;2.4741,2.2373,0;-.7821,1.1061,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;.5,2.0426,0;-.4777,-2.1264,0;2.9498,2.3912,0;
Duplicates	ChEBI31119
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31119.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31119.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31119.sdf