CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI864 (213)

Formula C₇H₉NO₄

MW 171.15

InChIKey CXMBCXQHOXUCEO-FLKJISBTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 21

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 -3.78

logP -0.4153

PSA 86.96

MR 44.2036

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.89137

PM7_Total_Energy_ev -2348.99265

PM7_Electronic_Energy_ev -11641.00905

PM7_Dipole_Debye 4.32859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.511

PM7_LUMO_Energy_ev -0.1

PM7_COSMO_Area_square_ang 191.45

PM7_COSMO_Volue_cubic_ang 192.25

PM7_Electron_Affinity_ev 0.1

PM7_Ionization_Energy_ev 10.511

PM7_Energy_Gap_ev 10.411

PM7_Global_Hardness_ev 5.2055

PM7_Global_Softness_ev 0.19210450485063874

PM7_Chemical_Potential_ev -5.3055

PM7_Electronigativity_ev 5.3055

PM7_Back_Donation_Energy_ev -1.301375

PM7_Electrophilicity_ev 2.7037105225242533

OPENEYE_Name (2~{S})-2,3,4,5-tetrahydropyridine-2,6-dicarboxylic acid

SMILES C1(=NC(CCC1)C(=O)O)C(=O)O

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

InChI 1/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/f/h9,11H

InChI_3D 1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/t4-/m0/s1

AuxInfo 1/1/N:5,6,4,7,1,3,2,8,10,12,9,11/E:(9,10)(11,12)/F:5,6,4,7,1,3,2,8,12,10,11,9/rA:21cCCCCCCCNOOOOHHHHHHHHH/rB:s1;;s1;s4;s5;s3s6;d1s7;d2;d3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s11;s12;/rC:-.8675,1.5027,0;-1.735,2.0001,0;1.2132,2.441,0;-.8675,.4975,0;;.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;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;-3.0333,1.7463,0;.7463,3.6788,0;

Duplicates ChEBI864;ChEBI32975;ChEBI32976_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI864.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI864.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI864.sdf

Formula	C₇H₉NO₄
MW	171.15
InChIKey	CXMBCXQHOXUCEO-FLKJISBTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	21
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	-3.78
logP	-0.4153
PSA	86.96
MR	44.2036
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.89137
PM7_Total_Energy_ev	-2348.99265
PM7_Electronic_Energy_ev	-11641.00905
PM7_Dipole_Debye	4.32859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.511
PM7_LUMO_Energy_ev	-0.1
PM7_COSMO_Area_square_ang	191.45
PM7_COSMO_Volue_cubic_ang	192.25
PM7_Electron_Affinity_ev	0.1
PM7_Ionization_Energy_ev	10.511
PM7_Energy_Gap_ev	10.411
PM7_Global_Hardness_ev	5.2055
PM7_Global_Softness_ev	0.19210450485063874
PM7_Chemical_Potential_ev	-5.3055
PM7_Electronigativity_ev	5.3055
PM7_Back_Donation_Energy_ev	-1.301375
PM7_Electrophilicity_ev	2.7037105225242533
OPENEYE_Name	(2~{S})-2,3,4,5-tetrahydropyridine-2,6-dicarboxylic acid
SMILES	C1(=NC(CCC1)C(=O)O)C(=O)O
Canonical_SMILES	OC(=O)[C@@H]1CCCC(=N1)C(=O)O
InChI	1/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/f/h9,11H
InChI_3D	1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/t4-/m0/s1
AuxInfo	1/1/N:5,6,4,7,1,3,2,8,10,12,9,11/E:(9,10)(11,12)/F:5,6,4,7,1,3,2,8,12,10,11,9/rA:21cCCCCCCCNOOOOHHHHHHHHH/rB:s1;;s1;s4;s5;s3s6;d1s7;d2;d3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s11;s12;/rC:-.8675,1.5027,0;-1.735,2.0001,0;1.2132,2.441,0;-.8675,.4975,0;;.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;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;-3.0333,1.7463,0;.7463,3.6788,0;
Duplicates	ChEBI864;ChEBI32975;ChEBI32976_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI864.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI864.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI864.sdf