CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5315_p7_t0 (2243)

Formula C₆H₈NO₃

MW 142.13

InChIKey JCVFDMOXFXJTSJ-GFMMBEHMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.53

logP -1.3718

PSA 71.01

MR 33.8181

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.43775

PM7_Total_Energy_ev -1909.18384

PM7_Electronic_Energy_ev -8980.10159

PM7_Dipole_Debye 9.66869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.842

PM7_LUMO_Energy_ev -6.297

PM7_COSMO_Area_square_ang 159.91

PM7_COSMO_Volue_cubic_ang 155.43

PM7_Electron_Affinity_ev 6.297

PM7_Ionization_Energy_ev 14.842

PM7_Energy_Gap_ev 8.545

PM7_Global_Hardness_ev 4.2725

PM7_Global_Softness_ev 0.23405500292568754

PM7_Chemical_Potential_ev -10.5695

PM7_Electronigativity_ev 10.5695

PM7_Back_Donation_Energy_ev -1.068125

PM7_Electrophilicity_ev 13.073648946752487

OPENEYE_Name [(~{E})-(2,4-dioxotetrahydropyran-3-ylidene)methyl]ammonium

SMILES C1(=C[NH3+])C(=O)CCOC1=O

Canonical_SMILES [NH3+]/C=C/1C(=O)CCOC1=O

InChI 1/C6H7NO3/c7-3-4-5(8)1-2-10-6(4)9/h3H,1-2,7H2/p+1/fC6H8NO3/h7H/q+1

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

AuxInfo 1/1/N:5,6,4,1,2,3,7,8,9,10/F:m/rA:18nCCCCCCN+OOOHHHHHHHH/rB:s1;s1;w1;s2;s5;s4;d2;d3;s3s6;s4;s5;s5;s6;s6;s7;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;-1.2313,-1.003,0;-2.2313,-1.0045,0;-1.7306,-1.5038,0;

Duplicates ChEBI5315_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5315_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5315_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5315_p7_t0.sdf

Formula	C₆H₈NO₃
MW	142.13
InChIKey	JCVFDMOXFXJTSJ-GFMMBEHMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.53
logP	-1.3718
PSA	71.01
MR	33.8181
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.43775
PM7_Total_Energy_ev	-1909.18384
PM7_Electronic_Energy_ev	-8980.10159
PM7_Dipole_Debye	9.66869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.842
PM7_LUMO_Energy_ev	-6.297
PM7_COSMO_Area_square_ang	159.91
PM7_COSMO_Volue_cubic_ang	155.43
PM7_Electron_Affinity_ev	6.297
PM7_Ionization_Energy_ev	14.842
PM7_Energy_Gap_ev	8.545
PM7_Global_Hardness_ev	4.2725
PM7_Global_Softness_ev	0.23405500292568754
PM7_Chemical_Potential_ev	-10.5695
PM7_Electronigativity_ev	10.5695
PM7_Back_Donation_Energy_ev	-1.068125
PM7_Electrophilicity_ev	13.073648946752487
OPENEYE_Name	[(~{E})-(2,4-dioxotetrahydropyran-3-ylidene)methyl]ammonium
SMILES	C1(=C[NH3+])C(=O)CCOC1=O
Canonical_SMILES	[NH3+]/C=C/1C(=O)CCOC1=O
InChI	1/C6H7NO3/c7-3-4-5(8)1-2-10-6(4)9/h3H,1-2,7H2/p+1/fC6H8NO3/h7H/q+1
InChI_3D	1S/C6H7NO3/c7-3-4-5(8)1-2-10-6(4)9/h3H,1-2,7H2/p+1/b4-3+
AuxInfo	1/1/N:5,6,4,1,2,3,7,8,9,10/F:m/rA:18nCCCCCCN+OOOHHHHHHHH/rB:s1;s1;w1;s2;s5;s4;d2;d3;s3s6;s4;s5;s5;s6;s6;s7;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;-1.2313,-1.003,0;-2.2313,-1.0045,0;-1.7306,-1.5038,0;
Duplicates	ChEBI5315_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5315_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5315_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5315_p7_t0.sdf