CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5315_p0_t0 (2242)

Formula C₆H₇NO₃

MW 141.13

InChIKey JCVFDMOXFXJTSJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.19

logP 0.0453

PSA 69.39

MR 32.5604

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.96659

PM7_Total_Energy_ev -1903.68134

PM7_Electronic_Energy_ev -8701.2866

PM7_Dipole_Debye 3.62609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.782

PM7_LUMO_Energy_ev -0.387

PM7_COSMO_Area_square_ang 159.2

PM7_COSMO_Volue_cubic_ang 155.18

PM7_Electron_Affinity_ev 0.387

PM7_Ionization_Energy_ev 9.782

PM7_Energy_Gap_ev 9.395

PM7_Global_Hardness_ev 4.6975

PM7_Global_Softness_ev 0.21287919105907396

PM7_Chemical_Potential_ev -5.0845

PM7_Electronigativity_ev 5.0845

PM7_Back_Donation_Energy_ev -1.174375

PM7_Electrophilicity_ev 2.7516913517828634

OPENEYE_Name (3~{E})-3-(aminomethylene)tetrahydropyran-2,4-dione

SMILES C1(=CN)C(=O)CCOC1=O

Canonical_SMILES N/C=C/1C(=O)CCOC1=O

InChI 1/C6H7NO3/c7-3-4-5(8)1-2-10-6(4)9/h3H,1-2,7H2

InChI_3D 1S/C6H7NO3/c7-3-4-5(8)1-2-10-6(4)9/h3H,1-2,7H2/b4-3+

AuxInfo 1/0/N:5,6,4,1,2,3,7,8,9,10/rA:17nCCCCCCNOOOHHHHHHH/rB:s1;s1;w1;s2;s5;s4;d2;d3;s3s6;s4;s5;s5;s6;s6;s7;s7;/rC:-.8675,.4975,0;;-.8675,1.5027,0;-1.7328,-.0038,0;.8675,.4975,0;.8675,1.5027,0;-1.7313,-1.0038,0;0,-1,0;-1.735,2.0001,0;0,2.0104,0;-2.1662,.2456,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.298,-1.2531,0;-2.164,-1.2544,0;

Duplicates ChEBI5315_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5315_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5315_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5315_p0_t0.sdf

Formula	C₆H₇NO₃
MW	141.13
InChIKey	JCVFDMOXFXJTSJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.19
logP	0.0453
PSA	69.39
MR	32.5604
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.96659
PM7_Total_Energy_ev	-1903.68134
PM7_Electronic_Energy_ev	-8701.2866
PM7_Dipole_Debye	3.62609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.782
PM7_LUMO_Energy_ev	-0.387
PM7_COSMO_Area_square_ang	159.2
PM7_COSMO_Volue_cubic_ang	155.18
PM7_Electron_Affinity_ev	0.387
PM7_Ionization_Energy_ev	9.782
PM7_Energy_Gap_ev	9.395
PM7_Global_Hardness_ev	4.6975
PM7_Global_Softness_ev	0.21287919105907396
PM7_Chemical_Potential_ev	-5.0845
PM7_Electronigativity_ev	5.0845
PM7_Back_Donation_Energy_ev	-1.174375
PM7_Electrophilicity_ev	2.7516913517828634
OPENEYE_Name	(3~{E})-3-(aminomethylene)tetrahydropyran-2,4-dione
SMILES	C1(=CN)C(=O)CCOC1=O
Canonical_SMILES	N/C=C/1C(=O)CCOC1=O
InChI	1/C6H7NO3/c7-3-4-5(8)1-2-10-6(4)9/h3H,1-2,7H2
InChI_3D	1S/C6H7NO3/c7-3-4-5(8)1-2-10-6(4)9/h3H,1-2,7H2/b4-3+
AuxInfo	1/0/N:5,6,4,1,2,3,7,8,9,10/rA:17nCCCCCCNOOOHHHHHHH/rB:s1;s1;w1;s2;s5;s4;d2;d3;s3s6;s4;s5;s5;s6;s6;s7;s7;/rC:-.8675,.4975,0;;-.8675,1.5027,0;-1.7328,-.0038,0;.8675,.4975,0;.8675,1.5027,0;-1.7313,-1.0038,0;0,-1,0;-1.735,2.0001,0;0,2.0104,0;-2.1662,.2456,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.298,-1.2531,0;-2.164,-1.2544,0;
Duplicates	ChEBI5315_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5315_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5315_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5315_p0_t0.sdf