CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7032_p7_t0 (3214)

Formula C₁₈H₁₃N₂O₁₀

MW 417.31

InChIKey XWXLDVGDOHFZSG-XYQLAOMFNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 12

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -7.49

logP 0.2889

PSA 208.38

MR 103.398

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -349.56834

PM7_Total_Energy_ev -5712.10806

PM7_Electronic_Energy_ev -40128.54696

PM7_Dipole_Debye 7.6571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.784

PM7_LUMO_Energy_ev 5.351

PM7_COSMO_Area_square_ang 403.31

PM7_COSMO_Volue_cubic_ang 448.86

PM7_Electron_Affinity_ev -5.351

PM7_Ionization_Energy_ev 1.784

PM7_Energy_Gap_ev 7.135

PM7_Global_Hardness_ev 3.5675

PM7_Global_Softness_ev 0.2803083391730904

PM7_Chemical_Potential_ev 1.7835

PM7_Electronigativity_ev -1.7835

PM7_Back_Donation_Energy_ev -0.891875

PM7_Electrophilicity_ev 0.4458125087596356

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

SMILES c1c(cc(oc1=O)C(=O)[O-])CC(C(=O)[O-])N=CC=C2C=C([NH2+]C(C2)C(=O)[O-])C(=O)[O-]

Canonical_SMILES O=c1cc(C[C@@H](C(=O)O)/N=CC=C2/C[C@H]([NH2+]C(=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/h1-3,6-7,10,12,20H,4-5H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)/p-3/fC18H13N2O10/h20H/q-3

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/h1-3,6-7,10,12,20H,4-5H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)/p+1/b8-1-,19-2-/t10-,12-/m0/s1

AuxInfo 1/1/N:9,10,3,15,17,2,1,7,4,18,5,16,6,8,14,11,13,12,19,20,21,25,30,22,27,24,29,23,28,26/E:(22,23)(24,25)(26,27)(28,29)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCNN+OOOOOOO-O-O-O-HHHHHHHHHHHHH/rB:;;d1s2;d3;d2;s3;s1;w7;s9;s5;s6;;;s7;s13s15;s4;s14s17;w10s18;s5s16;d8;d11;d12;d13;d14;s6s8;s11;s12;s13;s14;s1;s2;s3;s9;s10;s15;s15;s16;s17;s17;s18;s20;s20;/rC:4.3272,-3.5,0;5.1947,-1.9975,0;-.8675,.4975,0;4.3301,-2.5,0;-.8675,1.5027,0;6.0653,-2.5001,0;;5.1978,-4.0026,0;0,-1,0;.866,-1.5,0;-1.735,2.0001,0;6.9298,-1.9975,0;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;5.1948,-5.0026,0;-1.7379,3.0001,0;6.9268,-.9975,0;2.458,3.3146,0;2.5981,.2321,0;6.0712,-3.5052,0;-2.5995,1.4976,0;7.7973,-2.495,0;.8327,3.9134,0;4.0981,-.634,0;3.8938,-3.7494,0;5.194,-1.4975,0;-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;.3221,2.3928,0;

Duplicates ChEBI7032_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7032_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7032_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7032_p7_t0.sdf

Formula	C₁₈H₁₃N₂O₁₀
MW	417.31
InChIKey	XWXLDVGDOHFZSG-XYQLAOMFNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	12
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-7.49
logP	0.2889
PSA	208.38
MR	103.398
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-349.56834
PM7_Total_Energy_ev	-5712.10806
PM7_Electronic_Energy_ev	-40128.54696
PM7_Dipole_Debye	7.6571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.784
PM7_LUMO_Energy_ev	5.351
PM7_COSMO_Area_square_ang	403.31
PM7_COSMO_Volue_cubic_ang	448.86
PM7_Electron_Affinity_ev	-5.351
PM7_Ionization_Energy_ev	1.784
PM7_Energy_Gap_ev	7.135
PM7_Global_Hardness_ev	3.5675
PM7_Global_Softness_ev	0.2803083391730904
PM7_Chemical_Potential_ev	1.7835
PM7_Electronigativity_ev	-1.7835
PM7_Back_Donation_Energy_ev	-0.891875
PM7_Electrophilicity_ev	0.4458125087596356
OPENEYE_Name	(2~{S},4~{E})-4-[(2~{Z})-2-[(1~{S})-1-carboxylato-2-(2-carboxylato-6-oxo-pyran-4-yl)ethyl]iminoethylidene]-2,3-dihydro-1~{H}-pyridin-1-ium-2,6-dicarboxylate
SMILES	c1c(cc(oc1=O)C(=O)[O-])CC(C(=O)[O-])N=CC=C2C=C([NH2+]C(C2)C(=O)[O-])C(=O)[O-]
Canonical_SMILES	O=c1cc(C[C@@H](C(=O)O)/N=CC=C2/C[C@H]([NH2+]C(=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/h1-3,6-7,10,12,20H,4-5H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)/p-3/fC18H13N2O10/h20H/q-3
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/h1-3,6-7,10,12,20H,4-5H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)/p+1/b8-1-,19-2-/t10-,12-/m0/s1
AuxInfo	1/1/N:9,10,3,15,17,2,1,7,4,18,5,16,6,8,14,11,13,12,19,20,21,25,30,22,27,24,29,23,28,26/E:(22,23)(24,25)(26,27)(28,29)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCNN+OOOOOOO-O-O-O-HHHHHHHHHHHHH/rB:;;d1s2;d3;d2;s3;s1;w7;s9;s5;s6;;;s7;s13s15;s4;s14s17;w10s18;s5s16;d8;d11;d12;d13;d14;s6s8;s11;s12;s13;s14;s1;s2;s3;s9;s10;s15;s15;s16;s17;s17;s18;s20;s20;/rC:4.3272,-3.5,0;5.1947,-1.9975,0;-.8675,.4975,0;4.3301,-2.5,0;-.8675,1.5027,0;6.0653,-2.5001,0;;5.1978,-4.0026,0;0,-1,0;.866,-1.5,0;-1.735,2.0001,0;6.9298,-1.9975,0;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;5.1948,-5.0026,0;-1.7379,3.0001,0;6.9268,-.9975,0;2.458,3.3146,0;2.5981,.2321,0;6.0712,-3.5052,0;-2.5995,1.4976,0;7.7973,-2.495,0;.8327,3.9134,0;4.0981,-.634,0;3.8938,-3.7494,0;5.194,-1.4975,0;-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;.3221,2.3928,0;
Duplicates	ChEBI7032_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7032_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7032_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7032_p7_t0.sdf