CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7031_p7_t0 (3211)

Formula C₁₄H₁₀N₃O₈

MW 348.25

InChIKey AVQHQGYBRFPNMT-RWXBLMPNNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 11

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -7.37

logP 0.4611

PSA 187.13

MR 85.1798

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.19945

PM7_Total_Energy_ev -4772.1415

PM7_Electronic_Energy_ev -30976.99925

PM7_Dipole_Debye 17.64787

PM7_Point_Group C1

PM7_HOMO_Energy_ev 0.151

PM7_LUMO_Energy_ev 5.543

PM7_COSMO_Area_square_ang 343.37

PM7_COSMO_Volue_cubic_ang 371.02

PM7_Electron_Affinity_ev -5.543

PM7_Ionization_Energy_ev -0.151

PM7_Energy_Gap_ev 5.392

PM7_Global_Hardness_ev 2.696

PM7_Global_Softness_ev 0.37091988130563797

PM7_Chemical_Potential_ev 2.847

PM7_Electronigativity_ev -2.847

PM7_Back_Donation_Energy_ev -0.674

PM7_Electrophilicity_ev 1.5032286721068249

OPENEYE_Name (2~{S},4~{E})-4-[(2~{Z})-2-[(~{S})-carboxylato-(3-oxidoisoxazol-5-yl)methyl]iminoethylidene]-2,3-dihydro-1~{H}-pyridin-1-ium-2,6-dicarboxylate

SMILES c1c(onc1[O-])C(C(=O)[O-])N=CC=C2C=C([NH2+]C(C2)C(=O)[O-])C(=O)[O-]

Canonical_SMILES Oc1noc(c1)[C@@H](C(=O)O)/N=CC=C1/C[C@H]([NH2+]C(=C1)C(=O)O)C(=O)O

InChI 1/C14H13N3O8/c18-10-5-9(25-17-10)11(14(23)24)15-2-1-6-3-7(12(19)20)16-8(4-6)13(21)22/h1-3,5,8,11,16H,4H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-3/fC14H10N3O8/h16H/q-3

InChI_3D 1S/C14H13N3O8/c18-10-5-9(25-17-10)11(14(23)24)15-2-1-6-3-7(12(19)20)16-8(4-6)13(21)22/h1-3,5,8,11,16H,4H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p+1/b6-1-,15-2-/t8-,11-/m0/s1

AuxInfo 1/1/N:7,8,4,12,1,6,5,13,2,3,14,9,10,11,16,17,15,22,18,23,19,24,20,25,21/E:(19,20)(21,22)(23,24)/F:m/E:m/rA:35cCCCCCCCCCCCCCCNNN+OOOOO-O-O-O-HHHHHHHHHH/rB:d1;s1;;d4;s4;w6;s7;s5;;;s6;s10s12;s2s11;d3;w8s14;s5s13;d9;d10;d11;s2s15;s3;s9;s10;s11;s1;s4;s7;s8;s12;s12;s13;s14;s17;s17;/rC:.2373,-3.9675,0;1.2321,-3.866,0;.0287,-4.9471,0;-.8675,.4975,0;-.8675,1.5027,0;;0,-1,0;.866,-1.5,0;-1.735,2.0001,0;1.4725,3.1448,0;2.5981,-3.5,0;.8675,.4975,0;.8675,1.5027,0;1.7321,-3,0;.8946,-5.4503,0;.866,-2.5,0;0,2.0104,0;-1.7379,3.0001,0;2.458,3.3146,0;2.5981,-4.5,0;1.6417,-4.7787,0;-.8855,-5.3523,0;-2.5995,1.4976,0;.8327,3.9134,0;3.4641,-3,0;-.0966,-3.5954,0;-1.3001,.2469,0;-.433,-1.25,0;1.299,-1.25,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;1.9821,-2.567,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates ChEBI7031_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7031_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7031_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7031_p7_t0.sdf

Formula	C₁₄H₁₀N₃O₈
MW	348.25
InChIKey	AVQHQGYBRFPNMT-RWXBLMPNNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	11
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-7.37
logP	0.4611
PSA	187.13
MR	85.1798
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.19945
PM7_Total_Energy_ev	-4772.1415
PM7_Electronic_Energy_ev	-30976.99925
PM7_Dipole_Debye	17.64787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	0.151
PM7_LUMO_Energy_ev	5.543
PM7_COSMO_Area_square_ang	343.37
PM7_COSMO_Volue_cubic_ang	371.02
PM7_Electron_Affinity_ev	-5.543
PM7_Ionization_Energy_ev	-0.151
PM7_Energy_Gap_ev	5.392
PM7_Global_Hardness_ev	2.696
PM7_Global_Softness_ev	0.37091988130563797
PM7_Chemical_Potential_ev	2.847
PM7_Electronigativity_ev	-2.847
PM7_Back_Donation_Energy_ev	-0.674
PM7_Electrophilicity_ev	1.5032286721068249
OPENEYE_Name	(2~{S},4~{E})-4-[(2~{Z})-2-[(~{S})-carboxylato-(3-oxidoisoxazol-5-yl)methyl]iminoethylidene]-2,3-dihydro-1~{H}-pyridin-1-ium-2,6-dicarboxylate
SMILES	c1c(onc1[O-])C(C(=O)[O-])N=CC=C2C=C([NH2+]C(C2)C(=O)[O-])C(=O)[O-]
Canonical_SMILES	Oc1noc(c1)[C@@H](C(=O)O)/N=CC=C1/C[C@H]([NH2+]C(=C1)C(=O)O)C(=O)O
InChI	1/C14H13N3O8/c18-10-5-9(25-17-10)11(14(23)24)15-2-1-6-3-7(12(19)20)16-8(4-6)13(21)22/h1-3,5,8,11,16H,4H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-3/fC14H10N3O8/h16H/q-3
InChI_3D	1S/C14H13N3O8/c18-10-5-9(25-17-10)11(14(23)24)15-2-1-6-3-7(12(19)20)16-8(4-6)13(21)22/h1-3,5,8,11,16H,4H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p+1/b6-1-,15-2-/t8-,11-/m0/s1
AuxInfo	1/1/N:7,8,4,12,1,6,5,13,2,3,14,9,10,11,16,17,15,22,18,23,19,24,20,25,21/E:(19,20)(21,22)(23,24)/F:m/E:m/rA:35cCCCCCCCCCCCCCCNNN+OOOOO-O-O-O-HHHHHHHHHH/rB:d1;s1;;d4;s4;w6;s7;s5;;;s6;s10s12;s2s11;d3;w8s14;s5s13;d9;d10;d11;s2s15;s3;s9;s10;s11;s1;s4;s7;s8;s12;s12;s13;s14;s17;s17;/rC:.2373,-3.9675,0;1.2321,-3.866,0;.0287,-4.9471,0;-.8675,.4975,0;-.8675,1.5027,0;;0,-1,0;.866,-1.5,0;-1.735,2.0001,0;1.4725,3.1448,0;2.5981,-3.5,0;.8675,.4975,0;.8675,1.5027,0;1.7321,-3,0;.8946,-5.4503,0;.866,-2.5,0;0,2.0104,0;-1.7379,3.0001,0;2.458,3.3146,0;2.5981,-4.5,0;1.6417,-4.7787,0;-.8855,-5.3523,0;-2.5995,1.4976,0;.8327,3.9134,0;3.4641,-3,0;-.0966,-3.5954,0;-1.3001,.2469,0;-.433,-1.25,0;1.299,-1.25,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;1.9821,-2.567,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	ChEBI7031_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7031_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7031_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7031_p7_t0.sdf