CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7031_p0_t0 (3209)

Formula C₁₄H₁₃N₃O₈

MW 351.27

InChIKey AVQHQGYBRFPNMT-YNEFNTBGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 11

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -9.71

logP 0.2469

PSA 182.55

MR 84.2171

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.55093

PM7_Total_Energy_ev -4813.22081

PM7_Electronic_Energy_ev -32214.75781

PM7_Dipole_Debye 6.79232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.103

PM7_LUMO_Energy_ev -1.461

PM7_COSMO_Area_square_ang 347.27

PM7_COSMO_Volue_cubic_ang 376.78

PM7_Electron_Affinity_ev 1.461

PM7_Ionization_Energy_ev 9.103

PM7_Energy_Gap_ev 7.642

PM7_Global_Hardness_ev 3.821

PM7_Global_Softness_ev 0.26171159382360637

PM7_Chemical_Potential_ev -5.282

PM7_Electronigativity_ev 5.282

PM7_Back_Donation_Energy_ev -0.95525

PM7_Electrophilicity_ev 3.650814446479979

OPENEYE_Name (2~{S},4~{E})-4-[(2~{Z})-2-[(~{S})-carboxy-(3-hydroxyisoxazol-5-yl)methyl]iminoethylidene]-2,3-dihydro-1~{H}-pyridine-2,6-dicarboxylic acid

SMILES c1c(onc1O)C(C(=O)O)N=CC=C2C=C(NC(C2)C(=O)O)C(=O)O

Canonical_SMILES Oc1noc(c1)[C@@H](C(=O)O)/N=CC=C1/C[C@H](NC(=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)/f/h18-19,21,23H

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)/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:7,8,4,12,1,6,5,13,2,3,14,9,10,11,16,17,15,22,23,18,24,19,25,20,21/rA:38cCCCCCCCCCCCCCCNNNOOOOOOOOHHHHHHHHHHHHH/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;s22;s23;s24;s25;/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;3.4641,-3,0;1.6417,-4.7787,0;-.8855,-5.3523,0;-2.5995,1.4976,0;.8327,3.9134,0;2.5981,-4.5,0;-.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;0,2.5104,0;-.9386,-5.8495,0;-3.0333,1.7463,0;1.0056,4.3825,0;3.0311,-4.75,0;

Duplicates ChEBI7031_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7031_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7031_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7031_p0_t0.sdf

Formula	C₁₄H₁₃N₃O₈
MW	351.27
InChIKey	AVQHQGYBRFPNMT-YNEFNTBGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	11
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-9.71
logP	0.2469
PSA	182.55
MR	84.2171
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.55093
PM7_Total_Energy_ev	-4813.22081
PM7_Electronic_Energy_ev	-32214.75781
PM7_Dipole_Debye	6.79232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.103
PM7_LUMO_Energy_ev	-1.461
PM7_COSMO_Area_square_ang	347.27
PM7_COSMO_Volue_cubic_ang	376.78
PM7_Electron_Affinity_ev	1.461
PM7_Ionization_Energy_ev	9.103
PM7_Energy_Gap_ev	7.642
PM7_Global_Hardness_ev	3.821
PM7_Global_Softness_ev	0.26171159382360637
PM7_Chemical_Potential_ev	-5.282
PM7_Electronigativity_ev	5.282
PM7_Back_Donation_Energy_ev	-0.95525
PM7_Electrophilicity_ev	3.650814446479979
OPENEYE_Name	(2~{S},4~{E})-4-[(2~{Z})-2-[(~{S})-carboxy-(3-hydroxyisoxazol-5-yl)methyl]iminoethylidene]-2,3-dihydro-1~{H}-pyridine-2,6-dicarboxylic acid
SMILES	c1c(onc1O)C(C(=O)O)N=CC=C2C=C(NC(C2)C(=O)O)C(=O)O
Canonical_SMILES	Oc1noc(c1)[C@@H](C(=O)O)/N=CC=C1/C[C@H](NC(=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)/f/h18-19,21,23H
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)/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:7,8,4,12,1,6,5,13,2,3,14,9,10,11,16,17,15,22,23,18,24,19,25,20,21/rA:38cCCCCCCCCCCCCCCNNNOOOOOOOOHHHHHHHHHHHHH/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;s22;s23;s24;s25;/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;3.4641,-3,0;1.6417,-4.7787,0;-.8855,-5.3523,0;-2.5995,1.4976,0;.8327,3.9134,0;2.5981,-4.5,0;-.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;0,2.5104,0;-.9386,-5.8495,0;-3.0333,1.7463,0;1.0056,4.3825,0;3.0311,-4.75,0;
Duplicates	ChEBI7031_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7031_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7031_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7031_p0_t0.sdf