CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7033_p0_t1 (3216)

Formula C₁₈H₁₁N₂O₁₀

MW 415.29

InChIKey FUEPJGKPXWSMEQ-SSLGAODRNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 45

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 12

HB_Donor 4

HB_Acceptor 9

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -5.89

logP -0.8445

PSA 204.13

MR 106.19

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -300.42847

PM7_Total_Energy_ev -5683.2974

PM7_Electronic_Energy_ev -41468.48231

PM7_Dipole_Debye 18.98832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.973

PM7_LUMO_Energy_ev 4.496

PM7_COSMO_Area_square_ang 383.85

PM7_COSMO_Volue_cubic_ang 435.19

PM7_Electron_Affinity_ev -4.496

PM7_Ionization_Energy_ev 0.973

PM7_Energy_Gap_ev 5.469

PM7_Global_Hardness_ev 2.7345

PM7_Global_Softness_ev 0.36569756811117204

PM7_Chemical_Potential_ev 1.7615

PM7_Electronigativity_ev -1.7615

PM7_Back_Donation_Energy_ev -0.683625

PM7_Electrophilicity_ev 0.5673582464801609

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

SMILES c1c2c(c(=O)oc1C(=O)[O-])[N+](=CCC3=CC(=NC(C3)C(=O)[O-])C(=O)[O-])C(C2)C(=O)[O-]

Canonical_SMILES OC(=O)[C@@H]1CC(=CC(=N1)C(=O)O)C/C=[N]/1[C@@H](Cc2c1c(=O)oc(c2)C(=O)O)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/h2-3,6,10-11H,1,4-5H2,(H3-,21,22,23,24,25,26,27,28)/p-3/fC18H11N2O10/q-3

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/h2-3,6,10-11H,1,4-5H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)/b20-2+/t10-,11-/m0/s1

AuxInfo 1/2/N:18,9,2,15,14,1,6,3,7,16,17,5,4,11,12,13,10,8,19,20,22,27,23,28,24,29,21,26,25,30/E:(21,22)(23,24)(25,26)(27,28)/F:m/E:m/CRV:20+1,25-1/rA:41cCCCCCCCCCCCCCCCCCCNN+O-O-O-O-OOOOOOHHHHHHHHHHH/rB:;s1;d3;d1;d2;s2;s4;;s5;s7;;;s3;s6;s12s15;s13s14;s6s9;d7s16;s4w9s17;s10;s11;s12;s13;d8;d10;d11;d12;d13;s5s8;s1;s2;s9;s14;s14;s15;s15;s16;s17;s18;s18;/rC:.868,.5079,0;5.6261,-1.9403,0;1.736,0,0;1.736,-1.0071,0;;4.959,-2.6854,0;6.6093,-2.1494,0;.868,-1.5037,0;3.0028,-2.2695,0;-.8675,.4975,0;7.2763,-1.4043,0;7.0944,-4.3797,0;4.5862,.6675,0;2.6938,.311,0;5.2653,-3.6374,0;6.2485,-3.8464,0;3.2858,-.5036,0;3.9809,-2.4774,0;6.9255,-3.1035,0;2.6938,-1.3184,0;-1.732,-.005,0;6.9645,-.4541,0;7.9792,-3.9138,0;4.3782,1.6456,0;.8674,-2.5037,0;-.8704,1.4975,0;8.255,-1.6093,0;7.0555,-5.379,0;5.5373,.3585,0;0,-1.0058,0;.868,1.0079,0;5.4709,-1.465,0;2.6682,-2.641,0;2.4905,.7678,0;3.1268,.561,0;5.2473,-4.1371,0;4.77,-3.706,0;6.0603,-4.3096,0;3.6574,-.8382,0;4.0849,-1.9884,0;3.8769,-2.9665,0;

Duplicates ChEBI7033_p0_t1;ChEBI7033_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7033_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7033_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7033_p0_t1.sdf

Formula	C₁₈H₁₁N₂O₁₀
MW	415.29
InChIKey	FUEPJGKPXWSMEQ-SSLGAODRNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	45
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	12
HB_Donor	4
HB_Acceptor	9
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-5.89
logP	-0.8445
PSA	204.13
MR	106.19
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-300.42847
PM7_Total_Energy_ev	-5683.2974
PM7_Electronic_Energy_ev	-41468.48231
PM7_Dipole_Debye	18.98832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.973
PM7_LUMO_Energy_ev	4.496
PM7_COSMO_Area_square_ang	383.85
PM7_COSMO_Volue_cubic_ang	435.19
PM7_Electron_Affinity_ev	-4.496
PM7_Ionization_Energy_ev	0.973
PM7_Energy_Gap_ev	5.469
PM7_Global_Hardness_ev	2.7345
PM7_Global_Softness_ev	0.36569756811117204
PM7_Chemical_Potential_ev	1.7615
PM7_Electronigativity_ev	-1.7615
PM7_Back_Donation_Energy_ev	-0.683625
PM7_Electrophilicity_ev	0.5673582464801609
OPENEYE_Name	(1~{E},2~{S})-1-[2-[(2~{S})-2,6-dicarboxylato-2,3-dihydropyridin-4-yl]ethylidene]-7-oxo-2,3-dihydropyrano[3,4-b]pyrrol-1-ium-2,5-dicarboxylate
SMILES	c1c2c(c(=O)oc1C(=O)[O-])[N+](=CCC3=CC(=NC(C3)C(=O)[O-])C(=O)[O-])C(C2)C(=O)[O-]
Canonical_SMILES	OC(=O)[C@@H]1CC(=CC(=N1)C(=O)O)C/C=[N]/1[C@@H](Cc2c1c(=O)oc(c2)C(=O)O)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/h2-3,6,10-11H,1,4-5H2,(H3-,21,22,23,24,25,26,27,28)/p-3/fC18H11N2O10/q-3
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/h2-3,6,10-11H,1,4-5H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)/b20-2+/t10-,11-/m0/s1
AuxInfo	1/2/N:18,9,2,15,14,1,6,3,7,16,17,5,4,11,12,13,10,8,19,20,22,27,23,28,24,29,21,26,25,30/E:(21,22)(23,24)(25,26)(27,28)/F:m/E:m/CRV:20+1,25-1/rA:41cCCCCCCCCCCCCCCCCCCNN+O-O-O-O-OOOOOOHHHHHHHHHHH/rB:;s1;d3;d1;d2;s2;s4;;s5;s7;;;s3;s6;s12s15;s13s14;s6s9;d7s16;s4w9s17;s10;s11;s12;s13;d8;d10;d11;d12;d13;s5s8;s1;s2;s9;s14;s14;s15;s15;s16;s17;s18;s18;/rC:.868,.5079,0;5.6261,-1.9403,0;1.736,0,0;1.736,-1.0071,0;;4.959,-2.6854,0;6.6093,-2.1494,0;.868,-1.5037,0;3.0028,-2.2695,0;-.8675,.4975,0;7.2763,-1.4043,0;7.0944,-4.3797,0;4.5862,.6675,0;2.6938,.311,0;5.2653,-3.6374,0;6.2485,-3.8464,0;3.2858,-.5036,0;3.9809,-2.4774,0;6.9255,-3.1035,0;2.6938,-1.3184,0;-1.732,-.005,0;6.9645,-.4541,0;7.9792,-3.9138,0;4.3782,1.6456,0;.8674,-2.5037,0;-.8704,1.4975,0;8.255,-1.6093,0;7.0555,-5.379,0;5.5373,.3585,0;0,-1.0058,0;.868,1.0079,0;5.4709,-1.465,0;2.6682,-2.641,0;2.4905,.7678,0;3.1268,.561,0;5.2473,-4.1371,0;4.77,-3.706,0;6.0603,-4.3096,0;3.6574,-.8382,0;4.0849,-1.9884,0;3.8769,-2.9665,0;
Duplicates	ChEBI7033_p0_t1;ChEBI7033_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7033_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7033_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7033_p0_t1.sdf