CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16453_t1 (5655)

Formula C₆H₆NO₃

MW 140.12

InChIKey XHRIVGVHPBZDNC-IQKJMJBONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.22

logP -0.486

PSA 66.73

MR 37.8248

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.54126

PM7_Total_Energy_ev -1892.11971

PM7_Electronic_Energy_ev -8340.65912

PM7_Dipole_Debye 7.00244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.331

PM7_LUMO_Energy_ev 2.642

PM7_COSMO_Area_square_ang 157.75

PM7_COSMO_Volue_cubic_ang 155.32

PM7_Electron_Affinity_ev -2.642

PM7_Ionization_Energy_ev 5.331

PM7_Energy_Gap_ev 7.973

PM7_Global_Hardness_ev 3.9865

PM7_Global_Softness_ev 0.25084660729963626

PM7_Chemical_Potential_ev -1.3445

PM7_Electronigativity_ev 1.3445

PM7_Back_Donation_Energy_ev -0.996625

PM7_Electrophilicity_ev 0.22672522889752916

OPENEYE_Name (3~{S})-6-oxo-4,5-dihydro-3~{H}-pyridine-3-carboxylate

SMILES C1=NC(=O)CCC1C(=O)[O-]

Canonical_SMILES OC(=O)[C@H]1CCC(=O)N=C1

InChI 1/C6H7NO3/c8-5-2-1-4(3-7-5)6(9)10/h3-4H,1-2H2,(H,9,10)/p-1/fC6H6NO3/q-1

InChI_3D 1S/C6H7NO3/c8-5-2-1-4(3-7-5)6(9)10/h3-4H,1-2H2,(H,9,10)/t4-/m0/s1

AuxInfo 1/1/N:5,6,1,2,3,4,7,8,9,10/E:(9,10)/F:m/E:m/rA:16cCCCCCCNOOO-HHHHHH/rB:s1;;s2;s2;s3s5;d1s3;d3;d4;s4;s1;s2;s5;s5;s6;s6;/rC:-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;-1.4629,-1.1481,0;;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;-2.4473,-1.3237,0;-.8186,-1.9129,0;-1.3012,1.7514,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;

Duplicates ChEBI16453_t1;ChEBI57777_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16453_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16453_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16453_t1.sdf

Formula	C₆H₆NO₃
MW	140.12
InChIKey	XHRIVGVHPBZDNC-IQKJMJBONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.22
logP	-0.486
PSA	66.73
MR	37.8248
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.54126
PM7_Total_Energy_ev	-1892.11971
PM7_Electronic_Energy_ev	-8340.65912
PM7_Dipole_Debye	7.00244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.331
PM7_LUMO_Energy_ev	2.642
PM7_COSMO_Area_square_ang	157.75
PM7_COSMO_Volue_cubic_ang	155.32
PM7_Electron_Affinity_ev	-2.642
PM7_Ionization_Energy_ev	5.331
PM7_Energy_Gap_ev	7.973
PM7_Global_Hardness_ev	3.9865
PM7_Global_Softness_ev	0.25084660729963626
PM7_Chemical_Potential_ev	-1.3445
PM7_Electronigativity_ev	1.3445
PM7_Back_Donation_Energy_ev	-0.996625
PM7_Electrophilicity_ev	0.22672522889752916
OPENEYE_Name	(3~{S})-6-oxo-4,5-dihydro-3~{H}-pyridine-3-carboxylate
SMILES	C1=NC(=O)CCC1C(=O)[O-]
Canonical_SMILES	OC(=O)[C@H]1CCC(=O)N=C1
InChI	1/C6H7NO3/c8-5-2-1-4(3-7-5)6(9)10/h3-4H,1-2H2,(H,9,10)/p-1/fC6H6NO3/q-1
InChI_3D	1S/C6H7NO3/c8-5-2-1-4(3-7-5)6(9)10/h3-4H,1-2H2,(H,9,10)/t4-/m0/s1
AuxInfo	1/1/N:5,6,1,2,3,4,7,8,9,10/E:(9,10)/F:m/E:m/rA:16cCCCCCCNOOO-HHHHHH/rB:s1;;s2;s2;s3s5;d1s3;d3;d4;s4;s1;s2;s5;s5;s6;s6;/rC:-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;-1.4629,-1.1481,0;;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;-2.4473,-1.3237,0;-.8186,-1.9129,0;-1.3012,1.7514,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;
Duplicates	ChEBI16453_t1;ChEBI57777_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16453_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16453_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16453_t1.sdf