CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17671_p7_t0 (6536)

Formula C₉H₁₀NO₆

MW 228.18

InChIKey OAPFPZKGGMKELA-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 2

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 -260.40437

PM7_Total_Energy_ev -3199.90029

PM7_Electronic_Energy_ev -17965.98345

PM7_Dipole_Debye 8.85347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.193

PM7_LUMO_Energy_ev 2.282

PM7_COSMO_Area_square_ang 230.7

PM7_COSMO_Volue_cubic_ang 252.36

PM7_Electron_Affinity_ev -2.282

PM7_Ionization_Energy_ev 6.193

PM7_Energy_Gap_ev 8.475

PM7_Global_Hardness_ev 4.2375

PM7_Global_Softness_ev 0.2359882005899705

PM7_Chemical_Potential_ev -1.9555

PM7_Electronigativity_ev 1.9555

PM7_Back_Donation_Energy_ev -1.059375

PM7_Electrophilicity_ev 0.45120710914454276

OPENEYE_Name (2~{E},4~{Z},7~{S})-7-azaniumyl-5-formyl-2-hydroxy-octa-2,4-dienedioate

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

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

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

AuxInfo 1/1/N:1,2,8,3,4,9,5,7,6,10,11,14,13,16,12,15/E:(13,14)(15,16)/F:m/E:m/rA:26cCCCCCCCCCN+OOOOO-O-HHHHHHHHHH/rB:s1;;w1s3;w2;s5;;s4;s7s8;s9;d3;d6;d7;s5;s6;s7;s1;s2;s3;s8;s8;s9;s10;s10;s14;s10;/rC:;-.5,-.866,0;-1.5,.866,0;-.5,.866,0;0,-1.7321,0;1,-1.7321,0;1.366,2.0981,0;0,1.7321,0;.866,1.2321,0;1.7321,.7321,0;-2,1.7321,0;1.5,-2.5981,0;.866,2.9641,0;-.5,-2.5981,0;1.5,-.866,0;2.366,2.0981,0;.5,0,0;-1,-.866,0;-1.75,.433,0;-.433,1.9821,0;.25,2.1651,0;.616,.799,0;1.4821,.299,0;1.9821,1.1651,0;-.25,-3.0311,0;2.1651,.4821,0;

Duplicates ChEBI17671_p7_t0;ChEBI58227_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17671_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17671_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17671_p7_t0.sdf

Formula	C₉H₁₀NO₆
MW	228.18
InChIKey	OAPFPZKGGMKELA-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	2
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	-260.40437
PM7_Total_Energy_ev	-3199.90029
PM7_Electronic_Energy_ev	-17965.98345
PM7_Dipole_Debye	8.85347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.193
PM7_LUMO_Energy_ev	2.282
PM7_COSMO_Area_square_ang	230.7
PM7_COSMO_Volue_cubic_ang	252.36
PM7_Electron_Affinity_ev	-2.282
PM7_Ionization_Energy_ev	6.193
PM7_Energy_Gap_ev	8.475
PM7_Global_Hardness_ev	4.2375
PM7_Global_Softness_ev	0.2359882005899705
PM7_Chemical_Potential_ev	-1.9555
PM7_Electronigativity_ev	1.9555
PM7_Back_Donation_Energy_ev	-1.059375
PM7_Electrophilicity_ev	0.45120710914454276
OPENEYE_Name	(2~{E},4~{Z},7~{S})-7-azaniumyl-5-formyl-2-hydroxy-octa-2,4-dienedioate
SMILES	C(=C(C=O)CC(C(=O)[O-])[NH3+])C=C(C(=O)[O-])O
Canonical_SMILES	O=C/C(=CC=C(/C(=O)O)O)/C[C@@H](C(=O)O)[NH3+]
InChI	1/C9H11NO6/c10-6(8(13)14)3-5(4-11)1-2-7(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(4-11)1-2-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/p+1/b5-1-,7-2+/t6-/m0/s1
AuxInfo	1/1/N:1,2,8,3,4,9,5,7,6,10,11,14,13,16,12,15/E:(13,14)(15,16)/F:m/E:m/rA:26cCCCCCCCCCN+OOOOO-O-HHHHHHHHHH/rB:s1;;w1s3;w2;s5;;s4;s7s8;s9;d3;d6;d7;s5;s6;s7;s1;s2;s3;s8;s8;s9;s10;s10;s14;s10;/rC:;-.5,-.866,0;-1.5,.866,0;-.5,.866,0;0,-1.7321,0;1,-1.7321,0;1.366,2.0981,0;0,1.7321,0;.866,1.2321,0;1.7321,.7321,0;-2,1.7321,0;1.5,-2.5981,0;.866,2.9641,0;-.5,-2.5981,0;1.5,-.866,0;2.366,2.0981,0;.5,0,0;-1,-.866,0;-1.75,.433,0;-.433,1.9821,0;.25,2.1651,0;.616,.799,0;1.4821,.299,0;1.9821,1.1651,0;-.25,-3.0311,0;2.1651,.4821,0;
Duplicates	ChEBI17671_p7_t0;ChEBI58227_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17671_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17671_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17671_p7_t0.sdf