CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7032_p0_t1 (3213)

Formula C₁₈H₁₂N₂O₁₀

MW 416.3

InChIKey SEZFLYUTWKDIGD-ZVCYOBSUNA-J

Entry_Date 2023-11-01

Net_Charge -4

Number_Atoms 46

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 12

HB_Donor 4

HB_Acceptor 9

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -5.58

logP -0.4609

PSA 204.13

MR 103.204

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.66155

PM7_Total_Energy_ev -5694.57461

PM7_Electronic_Energy_ev -39371.77648

PM7_Dipole_Debye 15.40958

PM7_Point_Group C1

PM7_HOMO_Energy_ev 0.824

PM7_LUMO_Energy_ev 8.018

PM7_COSMO_Area_square_ang 405.6

PM7_COSMO_Volue_cubic_ang 451.96

PM7_Electron_Affinity_ev -8.018

PM7_Ionization_Energy_ev -0.824

PM7_Energy_Gap_ev 7.194

PM7_Global_Hardness_ev 3.597

PM7_Global_Softness_ev 0.2780094523213789

PM7_Chemical_Potential_ev 4.421

PM7_Electronigativity_ev -4.421

PM7_Back_Donation_Energy_ev -0.89925

PM7_Electrophilicity_ev 2.7168808729496803

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

SMILES c1c(cc(oc1=O)C(=O)[O-])CC(C(=O)[O-])N=CCC2=CC(=NC(C2)C(=O)[O-])C(=O)[O-]

Canonical_SMILES O=c1cc(C[C@@H](C(=O)O)/N=CCC2=CC(=N[C@@H](C2)C(=O)O)C(=O)O)cc(o1)C(=O)O

InChI 1/C18H16N2O10/c21-14-7-9(6-13(30-14)18(28)29)5-10(15(22)23)19-2-1-8-3-11(16(24)25)20-12(4-8)17(26)27/h2-3,6-7,10,12H,1,4-5H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)/p-4/fC18H12N2O10/q-4

InChI_3D 1S/C18H16N2O10/c21-14-7-9(6-13(30-14)18(28)29)5-10(15(22)23)19-2-1-8-3-11(16(24)25)20-12(4-8)17(26)27/h2-3,6-7,10,12H,1,4-5H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)/b19-2-/t10-,12-/m0/s1

AuxInfo 1/1/N:17,9,3,14,16,2,1,6,4,18,7,15,5,8,13,11,12,10,20,19,25,24,29,22,27,23,28,21,26,30/E:(22,23)(24,25)(26,27)(28,29)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCNNO-O-O-O-OOOOOOHHHHHHHHHHHH/rB:;;d1s2;d2;d3;s3;s1;;s5;s7;;;s6;s12s14;s4;s6s9;s13s16;d7s15;w9s18;s10;s11;s12;s13;d8;d10;d11;d12;d13;s5s8;s1;s2;s3;s9;s14;s14;s15;s16;s16;s17;s17;s18;/rC:3.3635,-4.3675,0;3.3635,-2.6325,0;-.8675,.4975,0;2.866,-3.5,0;4.3687,-2.6325,0;;-.8675,1.5027,0;4.3687,-4.3675,0;0,-2,0;4.8662,-1.765,0;-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;5.8662,-1.7621,0;-2.5995,1.4976,0;.5734,3.2096,0;0,-5,0;4.8662,-5.235,0;4.3636,-.9005,0;-1.7379,3.0001,0;2.1987,2.6108,0;1.7321,-5,0;4.8764,-3.5,0;3.1129,-4.8002,0;3.1129,-2.1999,0;-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;

Duplicates ChEBI7032_p0_t1;ChEBI7032_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7032_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7032_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7032_p0_t1.sdf

Formula	C₁₈H₁₂N₂O₁₀
MW	416.3
InChIKey	SEZFLYUTWKDIGD-ZVCYOBSUNA-J
Entry_Date	2023-11-01
Net_Charge	-4
Number_Atoms	46
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	12
HB_Donor	4
HB_Acceptor	9
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-5.58
logP	-0.4609
PSA	204.13
MR	103.204
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.66155
PM7_Total_Energy_ev	-5694.57461
PM7_Electronic_Energy_ev	-39371.77648
PM7_Dipole_Debye	15.40958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	0.824
PM7_LUMO_Energy_ev	8.018
PM7_COSMO_Area_square_ang	405.6
PM7_COSMO_Volue_cubic_ang	451.96
PM7_Electron_Affinity_ev	-8.018
PM7_Ionization_Energy_ev	-0.824
PM7_Energy_Gap_ev	7.194
PM7_Global_Hardness_ev	3.597
PM7_Global_Softness_ev	0.2780094523213789
PM7_Chemical_Potential_ev	4.421
PM7_Electronigativity_ev	-4.421
PM7_Back_Donation_Energy_ev	-0.89925
PM7_Electrophilicity_ev	2.7168808729496803
OPENEYE_Name	(2~{S})-4-[(2~{Z})-2-[(1~{S})-1-carboxylato-2-(2-carboxylato-6-oxo-pyran-4-yl)ethyl]iminoethyl]-2,3-dihydropyridine-2,6-dicarboxylate
SMILES	c1c(cc(oc1=O)C(=O)[O-])CC(C(=O)[O-])N=CCC2=CC(=NC(C2)C(=O)[O-])C(=O)[O-]
Canonical_SMILES	O=c1cc(C[C@@H](C(=O)O)/N=CCC2=CC(=N[C@@H](C2)C(=O)O)C(=O)O)cc(o1)C(=O)O
InChI	1/C18H16N2O10/c21-14-7-9(6-13(30-14)18(28)29)5-10(15(22)23)19-2-1-8-3-11(16(24)25)20-12(4-8)17(26)27/h2-3,6-7,10,12H,1,4-5H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)/p-4/fC18H12N2O10/q-4
InChI_3D	1S/C18H16N2O10/c21-14-7-9(6-13(30-14)18(28)29)5-10(15(22)23)19-2-1-8-3-11(16(24)25)20-12(4-8)17(26)27/h2-3,6-7,10,12H,1,4-5H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)/b19-2-/t10-,12-/m0/s1
AuxInfo	1/1/N:17,9,3,14,16,2,1,6,4,18,7,15,5,8,13,11,12,10,20,19,25,24,29,22,27,23,28,21,26,30/E:(22,23)(24,25)(26,27)(28,29)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCNNO-O-O-O-OOOOOOHHHHHHHHHHHH/rB:;;d1s2;d2;d3;s3;s1;;s5;s7;;;s6;s12s14;s4;s6s9;s13s16;d7s15;w9s18;s10;s11;s12;s13;d8;d10;d11;d12;d13;s5s8;s1;s2;s3;s9;s14;s14;s15;s16;s16;s17;s17;s18;/rC:3.3635,-4.3675,0;3.3635,-2.6325,0;-.8675,.4975,0;2.866,-3.5,0;4.3687,-2.6325,0;;-.8675,1.5027,0;4.3687,-4.3675,0;0,-2,0;4.8662,-1.765,0;-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;5.8662,-1.7621,0;-2.5995,1.4976,0;.5734,3.2096,0;0,-5,0;4.8662,-5.235,0;4.3636,-.9005,0;-1.7379,3.0001,0;2.1987,2.6108,0;1.7321,-5,0;4.8764,-3.5,0;3.1129,-4.8002,0;3.1129,-2.1999,0;-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;
Duplicates	ChEBI7032_p0_t1;ChEBI7032_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7032_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7032_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7032_p0_t1.sdf