CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7033_p7_t0 (3217)

Formula C₁₈H₁₂N₂O₁₀

MW 416.3

InChIKey KAUZSNIDLZSFSR-CEFHRQNLNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 46

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 12

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -7.79

logP -0.0947

PSA 208.38

MR 106.384

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -351.33558

PM7_Total_Energy_ev -5698.82304

PM7_Electronic_Energy_ev -41387.08325

PM7_Dipole_Debye 6.22849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.049

PM7_LUMO_Energy_ev 1.945

PM7_COSMO_Area_square_ang 384.84

PM7_COSMO_Volue_cubic_ang 434.69

PM7_Electron_Affinity_ev -1.945

PM7_Ionization_Energy_ev 5.049

PM7_Energy_Gap_ev 6.994

PM7_Global_Hardness_ev 3.497

PM7_Global_Softness_ev 0.2859593937660852

PM7_Chemical_Potential_ev -1.552

PM7_Electronigativity_ev 1.552

PM7_Back_Donation_Energy_ev -0.87425

PM7_Electrophilicity_ev 0.34439576780097225

OPENEYE_Name (1~{E},2~{S})-1-[(2~{E})-2-[(2~{S})-2,6-dicarboxylato-2,3-dihydro-1~{H}-pyridin-1-ium-4-ylidene]ethylidene]-7-oxo-2,3-dihydropyrano[3,4-b]pyrrol-1-ium-2,5-dicarboxylate

SMILES c1c2c(c(=O)oc1C(=O)[O-])[N+](=CC=C3C=C([NH2+]C(C3)C(=O)[O-])C(=O)[O-])C(C2)C(=O)[O-]

Canonical_SMILES OC(=O)c1cc2C[C@H](/[N](=CC=C3/C[C@H]([NH2+]C(=C3)C(=O)O)C(=O)O)/c2c(=O)o1)C(=O)O

InChI 1/C18H14N2O10/c21-14(22)9-3-7(4-10(19-9)15(23)24)1-2-20-11(16(25)26)5-8-6-12(17(27)28)30-18(29)13(8)20/h1-3,6,10-11H,4-5H2,(H4,21,22,23,24,25,26,27,28)/p-2/fC18H12N2O10/h19H2/q-2

InChI_3D 1S/C18H15N2O10/c21-14(22)9-3-7(4-10(19-9)15(23)24)1-2-20-11(16(25)26)5-8-6-12(17(27)28)30-18(29)13(8)20/h1-3,6,10-11,19H,4-5H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)/p+1/b7-1-,20-2+/t10-,11-/m0/s1

AuxInfo 1/6/N:9,10,2,16,15,1,7,3,5,18,17,6,4,11,14,13,12,8,19,20,23,28,26,30,21,25,24,29,22,27/E:(21,22)(23,24)(25,26)(27,28)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCN+N+O-OOOOOOO-O-O-HHHHHHHHHHHH/rB:;s1;d3;d2;d1;s2;s4;w7;s9;s5;s6;;;s3;s7;s13s15;s14s16;s5s18;s4w10s17;s13;d8;d11;d12;d13;d14;s6s8;s11;s12;s14;s1;s2;s9;s10;s15;s15;s16;s16;s17;s18;s19;s19;/rC:.868,.5079,0;5.2686,-3.6336,0;1.736,0,0;1.736,-1.0071,0;5.5792,-4.5896,0;;4.2899,-3.4285,0;.868,-1.5037,0;3.9809,-2.4774,0;3.0028,-2.2695,0;6.558,-4.7947,0;-.8675,.4975,0;4.5862,.6675,0;3.8611,-6.8744,0;2.6938,.311,0;3.6185,-4.1697,0;3.2858,-.5036,0;3.9291,-5.1257,0;4.911,-5.3405,0;2.6938,-1.3184,0;4.3782,1.6456,0;.8674,-2.5037,0;6.8697,-5.7449,0;-.8704,1.4975,0;5.5373,.3585,0;2.9763,-7.3403,0;0,-1.0058,0;7.2249,-4.0496,0;-1.732,-.005,0;4.707,-7.4077,0;.868,1.0079,0;5.6027,-3.2616,0;4.3155,-2.1059,0;2.6682,-2.641,0;2.4905,.7678,0;3.1268,.561,0;3.1768,-4.404,0;3.3115,-3.7751,0;3.6574,-.8382,0;3.4338,-5.1943,0;5.3356,-5.6047,0;4.7228,-5.8038,0;

Duplicates ChEBI7033_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7033_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7033_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7033_p7_t0.sdf

Formula	C₁₈H₁₂N₂O₁₀
MW	416.3
InChIKey	KAUZSNIDLZSFSR-CEFHRQNLNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	46
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	12
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-7.79
logP	-0.0947
PSA	208.38
MR	106.384
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-351.33558
PM7_Total_Energy_ev	-5698.82304
PM7_Electronic_Energy_ev	-41387.08325
PM7_Dipole_Debye	6.22849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.049
PM7_LUMO_Energy_ev	1.945
PM7_COSMO_Area_square_ang	384.84
PM7_COSMO_Volue_cubic_ang	434.69
PM7_Electron_Affinity_ev	-1.945
PM7_Ionization_Energy_ev	5.049
PM7_Energy_Gap_ev	6.994
PM7_Global_Hardness_ev	3.497
PM7_Global_Softness_ev	0.2859593937660852
PM7_Chemical_Potential_ev	-1.552
PM7_Electronigativity_ev	1.552
PM7_Back_Donation_Energy_ev	-0.87425
PM7_Electrophilicity_ev	0.34439576780097225
OPENEYE_Name	(1~{E},2~{S})-1-[(2~{E})-2-[(2~{S})-2,6-dicarboxylato-2,3-dihydro-1~{H}-pyridin-1-ium-4-ylidene]ethylidene]-7-oxo-2,3-dihydropyrano[3,4-b]pyrrol-1-ium-2,5-dicarboxylate
SMILES	c1c2c(c(=O)oc1C(=O)[O-])[N+](=CC=C3C=C([NH2+]C(C3)C(=O)[O-])C(=O)[O-])C(C2)C(=O)[O-]
Canonical_SMILES	OC(=O)c1cc2C[C@H](/[N](=CC=C3/C[C@H]([NH2+]C(=C3)C(=O)O)C(=O)O)/c2c(=O)o1)C(=O)O
InChI	1/C18H14N2O10/c21-14(22)9-3-7(4-10(19-9)15(23)24)1-2-20-11(16(25)26)5-8-6-12(17(27)28)30-18(29)13(8)20/h1-3,6,10-11H,4-5H2,(H4,21,22,23,24,25,26,27,28)/p-2/fC18H12N2O10/h19H2/q-2
InChI_3D	1S/C18H15N2O10/c21-14(22)9-3-7(4-10(19-9)15(23)24)1-2-20-11(16(25)26)5-8-6-12(17(27)28)30-18(29)13(8)20/h1-3,6,10-11,19H,4-5H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)/p+1/b7-1-,20-2+/t10-,11-/m0/s1
AuxInfo	1/6/N:9,10,2,16,15,1,7,3,5,18,17,6,4,11,14,13,12,8,19,20,23,28,26,30,21,25,24,29,22,27/E:(21,22)(23,24)(25,26)(27,28)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCN+N+O-OOOOOOO-O-O-HHHHHHHHHHHH/rB:;s1;d3;d2;d1;s2;s4;w7;s9;s5;s6;;;s3;s7;s13s15;s14s16;s5s18;s4w10s17;s13;d8;d11;d12;d13;d14;s6s8;s11;s12;s14;s1;s2;s9;s10;s15;s15;s16;s16;s17;s18;s19;s19;/rC:.868,.5079,0;5.2686,-3.6336,0;1.736,0,0;1.736,-1.0071,0;5.5792,-4.5896,0;;4.2899,-3.4285,0;.868,-1.5037,0;3.9809,-2.4774,0;3.0028,-2.2695,0;6.558,-4.7947,0;-.8675,.4975,0;4.5862,.6675,0;3.8611,-6.8744,0;2.6938,.311,0;3.6185,-4.1697,0;3.2858,-.5036,0;3.9291,-5.1257,0;4.911,-5.3405,0;2.6938,-1.3184,0;4.3782,1.6456,0;.8674,-2.5037,0;6.8697,-5.7449,0;-.8704,1.4975,0;5.5373,.3585,0;2.9763,-7.3403,0;0,-1.0058,0;7.2249,-4.0496,0;-1.732,-.005,0;4.707,-7.4077,0;.868,1.0079,0;5.6027,-3.2616,0;4.3155,-2.1059,0;2.6682,-2.641,0;2.4905,.7678,0;3.1268,.561,0;3.1768,-4.404,0;3.3115,-3.7751,0;3.6574,-.8382,0;3.4338,-5.1943,0;5.3356,-5.6047,0;4.7228,-5.8038,0;
Duplicates	ChEBI7033_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7033_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7033_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7033_p7_t0.sdf