CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4700_p0_t1 (1885)

Formula C₁₈H₁₅N₂O₈

MW 387.33

InChIKey RMTBYNRYMYEKDR-VAEPDBJDNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 10

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -5.27

logP 0.2989

PSA 177.08

MR 101.754

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.7787

PM7_Total_Energy_ev -5147.3617

PM7_Electronic_Energy_ev -38594.81493

PM7_Dipole_Debye 16.58108

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.716

PM7_LUMO_Energy_ev 7.008

PM7_COSMO_Area_square_ang 358.89

PM7_COSMO_Volue_cubic_ang 427.41

PM7_Electron_Affinity_ev -7.008

PM7_Ionization_Energy_ev 0.716

PM7_Energy_Gap_ev 7.724

PM7_Global_Hardness_ev 3.862

PM7_Global_Softness_ev 0.2589331952356292

PM7_Chemical_Potential_ev 3.146

PM7_Electronigativity_ev -3.146

PM7_Back_Donation_Energy_ev -0.9655

PM7_Electrophilicity_ev 1.2813718280683584

OPENEYE_Name (2~{S})-4-[(2~{Z})-2-[(1~{S})-1-carboxylato-2-(3,4-dihydroxyphenyl)ethyl]iminoethyl]-2,3-dihydropyridine-2,6-dicarboxylate

SMILES c1cc(c(cc1CC(C(=O)[O-])N=CCC2=CC(=NC(C2)C(=O)[O-])C(=O)[O-])O)O

Canonical_SMILES OC(=O)[C@H](Cc1ccc(c(c1)O)O)/N=CCC1=CC(=N[C@@H](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/h1-2,4,6,8,11,13,21-22H,3,5,7H2,(H,23,24)(H,25,26)(H,27,28)/p-3/fC18H15N2O8/q-3

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/h1-2,4,6,8,11,13,21-22H,3,5,7H2,(H,23,24)(H,25,26)(H,27,28)/b19-4-/t11-,13-/m0/s1

AuxInfo 1/1/N:1,2,17,10,16,7,14,3,4,8,18,9,15,5,6,13,11,12,20,19,27,28,23,26,21,24,22,25/E:(23,24)(25,26)(27,28)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCNNO-O-O-OOOOOHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s7;;s9;;;s8;s12s14;s4;s8s10;s13s16;d9s15;w10s18;s11;s12;s13;d11;d12;d13;s5;s6;s1;s2;s3;s7;s10;s14;s14;s15;s16;s16;s17;s17;s18;s27;s28;/rC:3.3673,-4.3653,0;4.3673,-4.3697,0;3.3699,-2.6302,0;2.866,-3.5,0;4.8712,-3.4999,0;4.375,-2.6257,0;-.8675,.4975,0;;-.8675,1.5027,0;0,-2,0;-1.735,2.0001,0;1.2132,2.441,0;.866,-4.5,0;.8675,.4975,0;.8675,1.5027,0;1.866,-3.5,0;0,-1,0;.866,-3.5,0;0,2.0104,0;.866,-2.5,0;-2.5995,1.4976,0;.5734,3.2096,0;0,-5,0;-1.7379,3.0001,0;2.1987,2.6108,0;1.7321,-5,0;5.8712,-3.5043,0;4.8763,-1.7604,0;3.1167,-4.798,0;4.6161,-4.8034,0;3.1192,-2.1976,0;-1.3001,.2469,0;-.433,-2.25,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;1.866,-3,0;1.866,-4,0;.5,-1,0;-.5,-1,0;.366,-3.5,0;6.1193,-3.9384,0;5.3763,-1.7612,0;

Duplicates ChEBI4700_p0_t1;ChEBI4700_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4700_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4700_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4700_p0_t1.sdf

Formula	C₁₈H₁₅N₂O₈
MW	387.33
InChIKey	RMTBYNRYMYEKDR-VAEPDBJDNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	10
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-5.27
logP	0.2989
PSA	177.08
MR	101.754
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.7787
PM7_Total_Energy_ev	-5147.3617
PM7_Electronic_Energy_ev	-38594.81493
PM7_Dipole_Debye	16.58108
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.716
PM7_LUMO_Energy_ev	7.008
PM7_COSMO_Area_square_ang	358.89
PM7_COSMO_Volue_cubic_ang	427.41
PM7_Electron_Affinity_ev	-7.008
PM7_Ionization_Energy_ev	0.716
PM7_Energy_Gap_ev	7.724
PM7_Global_Hardness_ev	3.862
PM7_Global_Softness_ev	0.2589331952356292
PM7_Chemical_Potential_ev	3.146
PM7_Electronigativity_ev	-3.146
PM7_Back_Donation_Energy_ev	-0.9655
PM7_Electrophilicity_ev	1.2813718280683584
OPENEYE_Name	(2~{S})-4-[(2~{Z})-2-[(1~{S})-1-carboxylato-2-(3,4-dihydroxyphenyl)ethyl]iminoethyl]-2,3-dihydropyridine-2,6-dicarboxylate
SMILES	c1cc(c(cc1CC(C(=O)[O-])N=CCC2=CC(=NC(C2)C(=O)[O-])C(=O)[O-])O)O
Canonical_SMILES	OC(=O)[C@H](Cc1ccc(c(c1)O)O)/N=CCC1=CC(=N[C@@H](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/h1-2,4,6,8,11,13,21-22H,3,5,7H2,(H,23,24)(H,25,26)(H,27,28)/p-3/fC18H15N2O8/q-3
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/h1-2,4,6,8,11,13,21-22H,3,5,7H2,(H,23,24)(H,25,26)(H,27,28)/b19-4-/t11-,13-/m0/s1
AuxInfo	1/1/N:1,2,17,10,16,7,14,3,4,8,18,9,15,5,6,13,11,12,20,19,27,28,23,26,21,24,22,25/E:(23,24)(25,26)(27,28)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCNNO-O-O-OOOOOHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s7;;s9;;;s8;s12s14;s4;s8s10;s13s16;d9s15;w10s18;s11;s12;s13;d11;d12;d13;s5;s6;s1;s2;s3;s7;s10;s14;s14;s15;s16;s16;s17;s17;s18;s27;s28;/rC:3.3673,-4.3653,0;4.3673,-4.3697,0;3.3699,-2.6302,0;2.866,-3.5,0;4.8712,-3.4999,0;4.375,-2.6257,0;-.8675,.4975,0;;-.8675,1.5027,0;0,-2,0;-1.735,2.0001,0;1.2132,2.441,0;.866,-4.5,0;.8675,.4975,0;.8675,1.5027,0;1.866,-3.5,0;0,-1,0;.866,-3.5,0;0,2.0104,0;.866,-2.5,0;-2.5995,1.4976,0;.5734,3.2096,0;0,-5,0;-1.7379,3.0001,0;2.1987,2.6108,0;1.7321,-5,0;5.8712,-3.5043,0;4.8763,-1.7604,0;3.1167,-4.798,0;4.6161,-4.8034,0;3.1192,-2.1976,0;-1.3001,.2469,0;-.433,-2.25,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;1.866,-3,0;1.866,-4,0;.5,-1,0;-.5,-1,0;.366,-3.5,0;6.1193,-3.9384,0;5.3763,-1.7612,0;
Duplicates	ChEBI4700_p0_t1;ChEBI4700_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4700_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4700_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4700_p0_t1.sdf