CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16098_p7_t0 (5393)

Formula C₉H₁₀NO₆

MW 228.18

InChIKey FNEGJFDTWWXQES-NTCNYLBHNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.49

logP -1.2766

PSA 139.54

MR 53.7095

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -269.2353

PM7_Total_Energy_ev -3200.17379

PM7_Electronic_Energy_ev -17922.1239

PM7_Dipole_Debye 7.29683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.462

PM7_LUMO_Energy_ev 2.229

PM7_COSMO_Area_square_ang 231.27

PM7_COSMO_Volue_cubic_ang 253.56

PM7_Electron_Affinity_ev -2.229

PM7_Ionization_Energy_ev 6.462

PM7_Energy_Gap_ev 8.691

PM7_Global_Hardness_ev 4.3455

PM7_Global_Softness_ev 0.23012311586698883

PM7_Chemical_Potential_ev -2.1165

PM7_Electronigativity_ev 2.1165

PM7_Back_Donation_Energy_ev -1.086375

PM7_Electrophilicity_ev 0.515426561960649

OPENEYE_Name (~{E},4~{Z},6~{S})-6-azaniumyl-2-hydroxy-4-(2-oxoethylidene)hept-2-enedioate

SMILES C(=C(C=C(C(=O)[O-])O)CC(C(=O)[O-])[NH3+])C=O

Canonical_SMILES O=C/C=C(C=C(/C(=O)O)O)/C[C@@H](C(=O)O)[NH3+]

InChI 1/C9H11NO6/c10-6(8(13)14)3-5(1-2-11)4-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/p-1/fC9H10NO6/h10H/q-1

InChI_3D 1S/C9H11NO6/c10-6(8(13)14)3-5(1-2-11)4-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/p+1/b5-1-,7-4+/t6-/m0/s1

AuxInfo 1/1/N:1,3,8,2,4,9,5,7,6,10,11,14,13,16,12,15/E:(13,14)(15,16)/F:m/E:m/rA:26cCCCCCCCCCN+OOOOO-O-HHHHHHHHHH/rB:;s1;w1s2;w2;s5;;s4;s7s8;s9;d3;d6;d7;s5;s6;s7;s1;s2;s3;s8;s8;s9;s10;s10;s14;s10;/rC:;0,1.7321,0;-.5,-.866,0;-.5,.866,0;1,1.7321,0;1.5,2.5981,0;-2.5,1.866,0;-1.5,.866,0;-2.5,.866,0;-3.5,.866,0;-1.5,-.866,0;2.5,2.5981,0;-1.634,2.366,0;1.5,.866,0;1,3.4641,0;-3.366,2.366,0;.5,0,0;-.25,2.1651,0;-.25,-1.299,0;-1.5,.366,0;-1.5,1.366,0;-2.5,.366,0;-3.5,1.366,0;-3.5,.366,0;2,.866,0;-4,.866,0;

Duplicates ChEBI16098_p7_t0;ChEBI57639_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16098_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16098_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16098_p7_t0.sdf

Formula	C₉H₁₀NO₆
MW	228.18
InChIKey	FNEGJFDTWWXQES-NTCNYLBHNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.49
logP	-1.2766
PSA	139.54
MR	53.7095
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-269.2353
PM7_Total_Energy_ev	-3200.17379
PM7_Electronic_Energy_ev	-17922.1239
PM7_Dipole_Debye	7.29683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.462
PM7_LUMO_Energy_ev	2.229
PM7_COSMO_Area_square_ang	231.27
PM7_COSMO_Volue_cubic_ang	253.56
PM7_Electron_Affinity_ev	-2.229
PM7_Ionization_Energy_ev	6.462
PM7_Energy_Gap_ev	8.691
PM7_Global_Hardness_ev	4.3455
PM7_Global_Softness_ev	0.23012311586698883
PM7_Chemical_Potential_ev	-2.1165
PM7_Electronigativity_ev	2.1165
PM7_Back_Donation_Energy_ev	-1.086375
PM7_Electrophilicity_ev	0.515426561960649
OPENEYE_Name	(~{E},4~{Z},6~{S})-6-azaniumyl-2-hydroxy-4-(2-oxoethylidene)hept-2-enedioate
SMILES	C(=C(C=C(C(=O)[O-])O)CC(C(=O)[O-])[NH3+])C=O
Canonical_SMILES	O=C/C=C(C=C(/C(=O)O)O)/C[C@@H](C(=O)O)[NH3+]
InChI	1/C9H11NO6/c10-6(8(13)14)3-5(1-2-11)4-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/p-1/fC9H10NO6/h10H/q-1
InChI_3D	1S/C9H11NO6/c10-6(8(13)14)3-5(1-2-11)4-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/p+1/b5-1-,7-4+/t6-/m0/s1
AuxInfo	1/1/N:1,3,8,2,4,9,5,7,6,10,11,14,13,16,12,15/E:(13,14)(15,16)/F:m/E:m/rA:26cCCCCCCCCCN+OOOOO-O-HHHHHHHHHH/rB:;s1;w1s2;w2;s5;;s4;s7s8;s9;d3;d6;d7;s5;s6;s7;s1;s2;s3;s8;s8;s9;s10;s10;s14;s10;/rC:;0,1.7321,0;-.5,-.866,0;-.5,.866,0;1,1.7321,0;1.5,2.5981,0;-2.5,1.866,0;-1.5,.866,0;-2.5,.866,0;-3.5,.866,0;-1.5,-.866,0;2.5,2.5981,0;-1.634,2.366,0;1.5,.866,0;1,3.4641,0;-3.366,2.366,0;.5,0,0;-.25,2.1651,0;-.25,-1.299,0;-1.5,.366,0;-1.5,1.366,0;-2.5,.366,0;-3.5,1.366,0;-3.5,.366,0;2,.866,0;-4,.866,0;
Duplicates	ChEBI16098_p7_t0;ChEBI57639_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16098_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16098_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16098_p7_t0.sdf