CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18042 (6785)

Formula C₇H₇NO₄

MW 169.14

InChIKey UWOCFOFVIBZJGH-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 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.02

logP -0.6393

PSA 86.96

MR 43.7296

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.4323

PM7_Total_Energy_ev -2321.15024

PM7_Electronic_Energy_ev -11050.42684

PM7_Dipole_Debye 3.96172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.602

PM7_LUMO_Energy_ev -0.929

PM7_COSMO_Area_square_ang 187.83

PM7_COSMO_Volue_cubic_ang 187.16

PM7_Electron_Affinity_ev 0.929

PM7_Ionization_Energy_ev 10.602

PM7_Energy_Gap_ev 9.673

PM7_Global_Hardness_ev 4.8365

PM7_Global_Softness_ev 0.2067610875633206

PM7_Chemical_Potential_ev -5.7655

PM7_Electronigativity_ev 5.7655

PM7_Back_Donation_Energy_ev -1.209125

PM7_Electrophilicity_ev 3.4364716478858677

OPENEYE_Name (2~{S})-2,3-dihydropyridine-2,6-dicarboxylic acid

SMILES C1=CCC(N=C1C(=O)O)C(=O)O

Canonical_SMILES OC(=O)[C@@H]1CC=CC(=N1)C(=O)O

InChI 1/C7H7NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-2,5H,3H2,(H,9,10)(H,11,12)/f/h9,11H

InChI_3D 1S/C7H7NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-2,5H,3H2,(H,9,10)(H,11,12)/t5-/m0/s1

AuxInfo 1/1/N:2,1,6,3,7,4,5,8,9,11,10,12/E:(9,10)(11,12)/F:2,1,6,3,7,4,5,8,11,9,12,10/rA:19cCCCCCCCNOOOOHHHHHHH/rB:d1;s1;s3;;s2;s5s6;d3s7;d4;d5;s4;s5;s1;s2;s6;s6;s7;s11;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;-1.735,2.0001,0;1.2132,2.441,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-1.7379,3.0001,0;2.1987,2.6108,0;-2.5995,1.4976,0;.5734,3.2096,0;-1.3001,.2469,0;0,-.5,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;-3.0333,1.7463,0;.7463,3.6788,0;

Duplicates ChEBI18042;ChEBI48052_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18042.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18042.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18042.sdf

Formula	C₇H₇NO₄
MW	169.14
InChIKey	UWOCFOFVIBZJGH-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	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.02
logP	-0.6393
PSA	86.96
MR	43.7296
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.4323
PM7_Total_Energy_ev	-2321.15024
PM7_Electronic_Energy_ev	-11050.42684
PM7_Dipole_Debye	3.96172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.602
PM7_LUMO_Energy_ev	-0.929
PM7_COSMO_Area_square_ang	187.83
PM7_COSMO_Volue_cubic_ang	187.16
PM7_Electron_Affinity_ev	0.929
PM7_Ionization_Energy_ev	10.602
PM7_Energy_Gap_ev	9.673
PM7_Global_Hardness_ev	4.8365
PM7_Global_Softness_ev	0.2067610875633206
PM7_Chemical_Potential_ev	-5.7655
PM7_Electronigativity_ev	5.7655
PM7_Back_Donation_Energy_ev	-1.209125
PM7_Electrophilicity_ev	3.4364716478858677
OPENEYE_Name	(2~{S})-2,3-dihydropyridine-2,6-dicarboxylic acid
SMILES	C1=CCC(N=C1C(=O)O)C(=O)O
Canonical_SMILES	OC(=O)[C@@H]1CC=CC(=N1)C(=O)O
InChI	1/C7H7NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-2,5H,3H2,(H,9,10)(H,11,12)/f/h9,11H
InChI_3D	1S/C7H7NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-2,5H,3H2,(H,9,10)(H,11,12)/t5-/m0/s1
AuxInfo	1/1/N:2,1,6,3,7,4,5,8,9,11,10,12/E:(9,10)(11,12)/F:2,1,6,3,7,4,5,8,11,9,12,10/rA:19cCCCCCCCNOOOOHHHHHHH/rB:d1;s1;s3;;s2;s5s6;d3s7;d4;d5;s4;s5;s1;s2;s6;s6;s7;s11;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;-1.735,2.0001,0;1.2132,2.441,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-1.7379,3.0001,0;2.1987,2.6108,0;-2.5995,1.4976,0;.5734,3.2096,0;-1.3001,.2469,0;0,-.5,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;-3.0333,1.7463,0;.7463,3.6788,0;
Duplicates	ChEBI18042;ChEBI48052_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18042.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18042.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18042.sdf