CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7033_p0_t0 (3215)

Formula C₁₈H₁₄N₂O₁₀

MW 418.32

InChIKey KAUZSNIDLZSFSR-ZTFUQRDDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 12

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -9.93

logP -0.3089

PSA 203.8

MR 105.421

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.45634

PM7_Total_Energy_ev -5722.49564

PM7_Electronic_Energy_ev -42266.61559

PM7_Dipole_Debye 10.20159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.811

PM7_LUMO_Energy_ev -2.737

PM7_COSMO_Area_square_ang 388.56

PM7_COSMO_Volue_cubic_ang 437.21

PM7_Electron_Affinity_ev 2.737

PM7_Ionization_Energy_ev 8.811

PM7_Energy_Gap_ev 6.074

PM7_Global_Hardness_ev 3.037

PM7_Global_Softness_ev 0.3292723081988805

PM7_Chemical_Potential_ev -5.774

PM7_Electronigativity_ev 5.774

PM7_Back_Donation_Energy_ev -0.75925

PM7_Electrophilicity_ev 5.48881725386895

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

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

Canonical_SMILES OC(=O)[C@@H]1C/C(=CC=[N]2/[C@@H](Cc3c2c(=O)oc(c3)C(=O)O)C(=O)O)/C=C(N1)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)/f/h19,21,23,27H

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)/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:9,10,2,16,15,1,7,3,5,18,17,6,4,11,14,13,12,8,19,20,28,23,30,26,21,25,29,24,22,27/E:(25,26)/rA:44cCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOOOHHHHHHHHHHHHHH/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;s28;s29;s30;/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;5.0655,-5.8161,0;7.7143,-4.1522,0;-2.1658,.2437,0;4.6876,-7.9073,0;

Duplicates ChEBI7033_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7033_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7033_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7033_p0_t0.sdf

Formula	C₁₈H₁₄N₂O₁₀
MW	418.32
InChIKey	KAUZSNIDLZSFSR-ZTFUQRDDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	12
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-9.93
logP	-0.3089
PSA	203.8
MR	105.421
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.45634
PM7_Total_Energy_ev	-5722.49564
PM7_Electronic_Energy_ev	-42266.61559
PM7_Dipole_Debye	10.20159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.811
PM7_LUMO_Energy_ev	-2.737
PM7_COSMO_Area_square_ang	388.56
PM7_COSMO_Volue_cubic_ang	437.21
PM7_Electron_Affinity_ev	2.737
PM7_Ionization_Energy_ev	8.811
PM7_Energy_Gap_ev	6.074
PM7_Global_Hardness_ev	3.037
PM7_Global_Softness_ev	0.3292723081988805
PM7_Chemical_Potential_ev	-5.774
PM7_Electronigativity_ev	5.774
PM7_Back_Donation_Energy_ev	-0.75925
PM7_Electrophilicity_ev	5.48881725386895
OPENEYE_Name	(1~{E},2~{S})-5-carboxy-1-[(2~{E})-2-[(2~{S})-2,6-dicarboxy-2,3-dihydro-1~{H}-pyridin-4-ylidene]ethylidene]-7-oxo-2,3-dihydropyrano[3,4-b]pyrrol-1-ium-2-carboxylate
SMILES	c1c2c(c(=O)oc1C(=O)O)[N+](=CC=C3C=C(NC(C3)C(=O)O)C(=O)O)C(C2)C(=O)[O-]
Canonical_SMILES	OC(=O)[C@@H]1C/C(=CC=[N]2/[C@@H](Cc3c2c(=O)oc(c3)C(=O)O)C(=O)O)/C=C(N1)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)/f/h19,21,23,27H
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)/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:9,10,2,16,15,1,7,3,5,18,17,6,4,11,14,13,12,8,19,20,28,23,30,26,21,25,29,24,22,27/E:(25,26)/rA:44cCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOOOHHHHHHHHHHHHHH/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;s28;s29;s30;/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;5.0655,-5.8161,0;7.7143,-4.1522,0;-2.1658,.2437,0;4.6876,-7.9073,0;
Duplicates	ChEBI7033_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7033_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7033_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7033_p0_t0.sdf