CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4700_p7_t0 (1886)

Formula C₁₈H₁₆N₂O₈

MW 388.33

InChIKey YSNPSKZBOQYUHH-ALUKOUMYNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 10

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -7.18

logP 1.0487

PSA 181.33

MR 101.949

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -305.99038

PM7_Total_Energy_ev -5163.16816

PM7_Electronic_Energy_ev -37121.48177

PM7_Dipole_Debye 18.17272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.494

PM7_LUMO_Energy_ev 3.7

PM7_COSMO_Area_square_ang 388.59

PM7_COSMO_Volue_cubic_ang 431.24

PM7_Electron_Affinity_ev -3.7

PM7_Ionization_Energy_ev 3.494

PM7_Energy_Gap_ev 7.194

PM7_Global_Hardness_ev 3.597

PM7_Global_Softness_ev 0.2780094523213789

PM7_Chemical_Potential_ev 0.103

PM7_Electronigativity_ev -0.103

PM7_Back_Donation_Energy_ev -0.89925

PM7_Electrophilicity_ev 0.0014747011398387544

OPENEYE_Name (2~{S},4~{E})-4-[(2~{Z})-2-[(1~{S})-1-carboxylato-2-(3,4-dihydroxyphenyl)ethyl]iminoethylidene]-2,3-dihydro-1~{H}-pyridin-1-ium-2,6-dicarboxylate

SMILES c1cc(c(cc1CC(C(=O)[O-])N=CC=C2C=C([NH2+]C(C2)C(=O)[O-])C(=O)[O-])O)O

Canonical_SMILES OC(=O)[C@H](Cc1ccc(c(c1)O)O)/N=CC=C1/C[C@H]([NH2+]C(=C1)C(=O)O)C(=O)O

InChI 1/C18H18N2O8/c21-14-2-1-9(8-15(14)22)5-11(16(23)24)19-4-3-10-6-12(17(25)26)20-13(7-10)18(27)28/h1-4,6,8,11,13,20-22H,5,7H2,(H,23,24)(H,25,26)(H,27,28)/p-2/fC18H16N2O8/h20H/q-2

InChI_3D 1S/C18H18N2O8/c21-14-2-1-9(8-15(14)22)5-11(16(23)24)19-4-3-10-6-12(17(25)26)20-13(7-10)18(27)28/h1-4,6,8,11,13,20-22H,5,7H2,(H,23,24)(H,25,26)(H,27,28)/p+1/b10-3-,19-4-/t11-,13-/m0/s1

AuxInfo 1/1/N:1,2,10,11,17,7,15,3,4,9,18,8,16,5,6,14,12,13,19,20,24,25,23,28,21,26,22,27/E:(23,24)(25,26)(27,28)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCNN+OOOOOO-O-O-HHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s7;w9;s10;s8;;;s9;s13s15;s4;s14s17;w11s18;s8s16;d12;d13;d14;s5;s6;s12;s13;s14;s1;s2;s3;s7;s10;s11;s15;s15;s16;s17;s17;s18;s20;s24;s25;s20;/rC:4.3316,-3.5,0;5.1954,-4.0038,0;5.2014,-1.9987,0;4.3301,-2.5,0;6.0667,-3.5025,0;6.0741,-2.4974,0;-.8675,.4975,0;-.8675,1.5027,0;;0,-1,0;.866,-1.5,0;-1.735,2.0001,0;1.4725,3.1448,0;3.0981,-.634,0;.8675,.4975,0;.8675,1.5027,0;3.4641,-2,0;2.5981,-1.5,0;1.7321,-1,0;0,2.0104,0;-1.7379,3.0001,0;2.458,3.3146,0;2.5981,.2321,0;6.9305,-4.0063,0;6.9408,-1.9986,0;-2.5995,1.4976,0;.8327,3.9134,0;4.0981,-.634,0;3.8982,-3.7494,0;5.194,-4.5038,0;5.2006,-1.4987,0;-1.3001,.2469,0;-.433,-1.25,0;.866,-2,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;3.7141,-1.567,0;3.2141,-2.433,0;2.3481,-1.933,0;-.3221,2.3928,0;6.9283,-4.5063,0;7.3735,-2.2492,0;.3221,2.3928,0;

Duplicates ChEBI4700_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4700_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4700_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4700_p7_t0.sdf

Formula	C₁₈H₁₆N₂O₈
MW	388.33
InChIKey	YSNPSKZBOQYUHH-ALUKOUMYNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	10
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-7.18
logP	1.0487
PSA	181.33
MR	101.949
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-305.99038
PM7_Total_Energy_ev	-5163.16816
PM7_Electronic_Energy_ev	-37121.48177
PM7_Dipole_Debye	18.17272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.494
PM7_LUMO_Energy_ev	3.7
PM7_COSMO_Area_square_ang	388.59
PM7_COSMO_Volue_cubic_ang	431.24
PM7_Electron_Affinity_ev	-3.7
PM7_Ionization_Energy_ev	3.494
PM7_Energy_Gap_ev	7.194
PM7_Global_Hardness_ev	3.597
PM7_Global_Softness_ev	0.2780094523213789
PM7_Chemical_Potential_ev	0.103
PM7_Electronigativity_ev	-0.103
PM7_Back_Donation_Energy_ev	-0.89925
PM7_Electrophilicity_ev	0.0014747011398387544
OPENEYE_Name	(2~{S},4~{E})-4-[(2~{Z})-2-[(1~{S})-1-carboxylato-2-(3,4-dihydroxyphenyl)ethyl]iminoethylidene]-2,3-dihydro-1~{H}-pyridin-1-ium-2,6-dicarboxylate
SMILES	c1cc(c(cc1CC(C(=O)[O-])N=CC=C2C=C([NH2+]C(C2)C(=O)[O-])C(=O)[O-])O)O
Canonical_SMILES	OC(=O)[C@H](Cc1ccc(c(c1)O)O)/N=CC=C1/C[C@H]([NH2+]C(=C1)C(=O)O)C(=O)O
InChI	1/C18H18N2O8/c21-14-2-1-9(8-15(14)22)5-11(16(23)24)19-4-3-10-6-12(17(25)26)20-13(7-10)18(27)28/h1-4,6,8,11,13,20-22H,5,7H2,(H,23,24)(H,25,26)(H,27,28)/p-2/fC18H16N2O8/h20H/q-2
InChI_3D	1S/C18H18N2O8/c21-14-2-1-9(8-15(14)22)5-11(16(23)24)19-4-3-10-6-12(17(25)26)20-13(7-10)18(27)28/h1-4,6,8,11,13,20-22H,5,7H2,(H,23,24)(H,25,26)(H,27,28)/p+1/b10-3-,19-4-/t11-,13-/m0/s1
AuxInfo	1/1/N:1,2,10,11,17,7,15,3,4,9,18,8,16,5,6,14,12,13,19,20,24,25,23,28,21,26,22,27/E:(23,24)(25,26)(27,28)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCNN+OOOOOO-O-O-HHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s7;w9;s10;s8;;;s9;s13s15;s4;s14s17;w11s18;s8s16;d12;d13;d14;s5;s6;s12;s13;s14;s1;s2;s3;s7;s10;s11;s15;s15;s16;s17;s17;s18;s20;s24;s25;s20;/rC:4.3316,-3.5,0;5.1954,-4.0038,0;5.2014,-1.9987,0;4.3301,-2.5,0;6.0667,-3.5025,0;6.0741,-2.4974,0;-.8675,.4975,0;-.8675,1.5027,0;;0,-1,0;.866,-1.5,0;-1.735,2.0001,0;1.4725,3.1448,0;3.0981,-.634,0;.8675,.4975,0;.8675,1.5027,0;3.4641,-2,0;2.5981,-1.5,0;1.7321,-1,0;0,2.0104,0;-1.7379,3.0001,0;2.458,3.3146,0;2.5981,.2321,0;6.9305,-4.0063,0;6.9408,-1.9986,0;-2.5995,1.4976,0;.8327,3.9134,0;4.0981,-.634,0;3.8982,-3.7494,0;5.194,-4.5038,0;5.2006,-1.4987,0;-1.3001,.2469,0;-.433,-1.25,0;.866,-2,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;3.7141,-1.567,0;3.2141,-2.433,0;2.3481,-1.933,0;-.3221,2.3928,0;6.9283,-4.5063,0;7.3735,-2.2492,0;.3221,2.3928,0;
Duplicates	ChEBI4700_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4700_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4700_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4700_p7_t0.sdf