CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16453_t0 (5654)

Formula C₆H₇NO₃

MW 141.13

InChIKey SDKCWSUZEUBWLP-AUDIXQRPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.4

logP 0.1937

PSA 66.4

MR 37.0565

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.78645

PM7_Total_Energy_ev -1904.27963

PM7_Electronic_Energy_ev -8540.01854

PM7_Dipole_Debye 0.98511

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.717

PM7_LUMO_Energy_ev -0.738

PM7_COSMO_Area_square_ang 161.51

PM7_COSMO_Volue_cubic_ang 156.71

PM7_Electron_Affinity_ev 0.738

PM7_Ionization_Energy_ev 9.717

PM7_Energy_Gap_ev 8.979

PM7_Global_Hardness_ev 4.4895

PM7_Global_Softness_ev 0.22274195344693173

PM7_Chemical_Potential_ev -5.2275

PM7_Electronigativity_ev 5.2275

PM7_Back_Donation_Energy_ev -1.122375

PM7_Electrophilicity_ev 3.043407534246575

OPENEYE_Name 2-oxo-3,4-dihydro-1~{H}-pyridine-5-carboxylic acid

SMILES C1=C(CCC(=O)N1)C(=O)O

Canonical_SMILES O=C1CCC(=CN1)C(=O)O

InChI 1/C6H7NO3/c8-5-2-1-4(3-7-5)6(9)10/h3H,1-2H2,(H,7,8)(H,9,10)/f/h7,9H

InChI_3D 1S/C6H7NO3/c8-5-2-1-4(3-7-5)6(9)10/h3H,1-2H2,(H,7,8)(H,9,10)

AuxInfo 1/1/N:5,6,1,2,3,4,7,8,9,10/E:(9,10)/F:5,6,1,2,3,4,7,8,10,9/rA:17nCCCCCCNOOOHHHHHHH/rB:d1;;s2;s2;s3s5;s1s3;d3;d4;s4;s1;s5;s5;s6;s6;s7;s10;/rC:-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;-1.7328,-.0038,0;;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;-2.5995,.495,0;-1.7313,-1.0038,0;-1.3012,1.7514,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;0,2.5104,0;-2.164,-1.2544,0;

Duplicates ChEBI16453_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16453_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16453_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16453_t0.sdf

Formula	C₆H₇NO₃
MW	141.13
InChIKey	SDKCWSUZEUBWLP-AUDIXQRPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.4
logP	0.1937
PSA	66.4
MR	37.0565
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.78645
PM7_Total_Energy_ev	-1904.27963
PM7_Electronic_Energy_ev	-8540.01854
PM7_Dipole_Debye	0.98511
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.717
PM7_LUMO_Energy_ev	-0.738
PM7_COSMO_Area_square_ang	161.51
PM7_COSMO_Volue_cubic_ang	156.71
PM7_Electron_Affinity_ev	0.738
PM7_Ionization_Energy_ev	9.717
PM7_Energy_Gap_ev	8.979
PM7_Global_Hardness_ev	4.4895
PM7_Global_Softness_ev	0.22274195344693173
PM7_Chemical_Potential_ev	-5.2275
PM7_Electronigativity_ev	5.2275
PM7_Back_Donation_Energy_ev	-1.122375
PM7_Electrophilicity_ev	3.043407534246575
OPENEYE_Name	2-oxo-3,4-dihydro-1~{H}-pyridine-5-carboxylic acid
SMILES	C1=C(CCC(=O)N1)C(=O)O
Canonical_SMILES	O=C1CCC(=CN1)C(=O)O
InChI	1/C6H7NO3/c8-5-2-1-4(3-7-5)6(9)10/h3H,1-2H2,(H,7,8)(H,9,10)/f/h7,9H
InChI_3D	1S/C6H7NO3/c8-5-2-1-4(3-7-5)6(9)10/h3H,1-2H2,(H,7,8)(H,9,10)
AuxInfo	1/1/N:5,6,1,2,3,4,7,8,9,10/E:(9,10)/F:5,6,1,2,3,4,7,8,10,9/rA:17nCCCCCCNOOOHHHHHHH/rB:d1;;s2;s2;s3s5;s1s3;d3;d4;s4;s1;s5;s5;s6;s6;s7;s10;/rC:-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;-1.7328,-.0038,0;;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;-2.5995,.495,0;-1.7313,-1.0038,0;-1.3012,1.7514,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;0,2.5104,0;-2.164,-1.2544,0;
Duplicates	ChEBI16453_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16453_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16453_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16453_t0.sdf