CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7032_p0_t0 (3212)

Formula C₁₈H₁₆N₂O₁₀

MW 420.33

InChIKey XWXLDVGDOHFZSG-CGASFSAZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 12

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -10.33

logP 0.0747

PSA 203.8

MR 102.435

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -335.35638

PM7_Total_Energy_ev -5751.23201

PM7_Electronic_Energy_ev -45920.20829

PM7_Dipole_Debye 3.15007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.986

PM7_LUMO_Energy_ev -1.714

PM7_COSMO_Area_square_ang 365.34

PM7_COSMO_Volue_cubic_ang 456.22

PM7_Electron_Affinity_ev 1.714

PM7_Ionization_Energy_ev 8.986

PM7_Energy_Gap_ev 7.272

PM7_Global_Hardness_ev 3.636

PM7_Global_Softness_ev 0.27502750275027504

PM7_Chemical_Potential_ev -5.35

PM7_Electronigativity_ev 5.35

PM7_Back_Donation_Energy_ev -0.909

PM7_Electrophilicity_ev 3.9359873487348733

OPENEYE_Name (2~{S},4~{E})-4-[(2~{Z})-2-[(1~{S})-1-carboxy-2-(2-carboxy-6-oxo-pyran-4-yl)ethyl]iminoethylidene]-2,3-dihydro-1~{H}-pyridine-2,6-dicarboxylic acid

SMILES c1c(cc(oc1=O)C(=O)O)CC(C(=O)O)N=CC=C2C=C(NC(C2)C(=O)O)C(=O)O

Canonical_SMILES O=c1cc(C[C@@H](C(=O)O)/N=CC=C2/C[C@H](NC(=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)/f/h22,24,26,28H

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)/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:9,10,3,15,17,2,1,7,4,18,5,16,6,8,14,11,13,12,19,20,21,30,25,27,22,29,24,28,23,26/rA:46cCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOHHHHHHHHHHHHHHHH/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;s27;s28;s29;s30;/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;0,2.5104,0;-3.0333,1.7463,0;8.2296,-2.2437,0;1.0056,4.3825,0;4.3481,-.201,0;

Duplicates ChEBI7032_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7032_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7032_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7032_p0_t0.sdf

Formula	C₁₈H₁₆N₂O₁₀
MW	420.33
InChIKey	XWXLDVGDOHFZSG-CGASFSAZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	12
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-10.33
logP	0.0747
PSA	203.8
MR	102.435
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-335.35638
PM7_Total_Energy_ev	-5751.23201
PM7_Electronic_Energy_ev	-45920.20829
PM7_Dipole_Debye	3.15007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.986
PM7_LUMO_Energy_ev	-1.714
PM7_COSMO_Area_square_ang	365.34
PM7_COSMO_Volue_cubic_ang	456.22
PM7_Electron_Affinity_ev	1.714
PM7_Ionization_Energy_ev	8.986
PM7_Energy_Gap_ev	7.272
PM7_Global_Hardness_ev	3.636
PM7_Global_Softness_ev	0.27502750275027504
PM7_Chemical_Potential_ev	-5.35
PM7_Electronigativity_ev	5.35
PM7_Back_Donation_Energy_ev	-0.909
PM7_Electrophilicity_ev	3.9359873487348733
OPENEYE_Name	(2~{S},4~{E})-4-[(2~{Z})-2-[(1~{S})-1-carboxy-2-(2-carboxy-6-oxo-pyran-4-yl)ethyl]iminoethylidene]-2,3-dihydro-1~{H}-pyridine-2,6-dicarboxylic acid
SMILES	c1c(cc(oc1=O)C(=O)O)CC(C(=O)O)N=CC=C2C=C(NC(C2)C(=O)O)C(=O)O
Canonical_SMILES	O=c1cc(C[C@@H](C(=O)O)/N=CC=C2/C[C@H](NC(=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)/f/h22,24,26,28H
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)/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:9,10,3,15,17,2,1,7,4,18,5,16,6,8,14,11,13,12,19,20,21,30,25,27,22,29,24,28,23,26/rA:46cCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOHHHHHHHHHHHHHHHH/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;s27;s28;s29;s30;/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;0,2.5104,0;-3.0333,1.7463,0;8.2296,-2.2437,0;1.0056,4.3825,0;4.3481,-.201,0;
Duplicates	ChEBI7032_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7032_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7032_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7032_p0_t0.sdf