CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7031_p0_t1 (3210)

Formula C₁₄H₁₀N₃O₈

MW 348.25

InChIKey WTOYWHVGTFHIRU-RYYMBLKKNA-K

Entry_Date 2023-11-01

Net_Charge -3

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 4

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -5.99

logP -0.701

PSA 182.62

MR 85.7881

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.67994

PM7_Total_Energy_ev -4772.67213

PM7_Electronic_Energy_ev -30930.95808

PM7_Dipole_Debye 24.16534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.43

PM7_LUMO_Energy_ev 6.002

PM7_COSMO_Area_square_ang 340.89

PM7_COSMO_Volue_cubic_ang 372.14

PM7_Electron_Affinity_ev -6.002

PM7_Ionization_Energy_ev 0.43

PM7_Energy_Gap_ev 6.432

PM7_Global_Hardness_ev 3.216

PM7_Global_Softness_ev 0.31094527363184077

PM7_Chemical_Potential_ev 2.786

PM7_Electronigativity_ev -2.786

PM7_Back_Donation_Energy_ev -0.804

PM7_Electrophilicity_ev 1.2067468905472636

OPENEYE_Name (2~{S})-4-[(2~{Z})-2-[(~{S})-carboxylato-(3-oxoisoxazol-5-yl)methyl]iminoethyl]-2,3-dihydropyridine-2,6-dicarboxylate

SMILES C1=C(CC(N=C1C(=O)[O-])C(=O)[O-])CC=NC(c2cc(=O)[nH]o2)C(=O)[O-]

Canonical_SMILES O=c1[nH]oc(c1)[C@@H](C(=O)O)/N=CCC1=CC(=N[C@@H](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/h2-3,5,8,11H,1,4H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-3/fC14H10N3O8/h17H/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/h2-3,5,8,11H,1,4H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/b15-2-/t8-,11-/m0/s1

AuxInfo 1/1/N:13,7,1,11,2,3,5,12,4,6,14,8,9,10,16,15,17,21,18,22,19,23,20,24,25/E:(19,20)(21,22)(23,24)/F:m/E:m/rA:35cCCCCCCCCCCCCCCNNNO-O-O-OOOOOHHHHHHHHHH/rB:;d1;d2;s1;s2;;s5;;;s3;s9s11;s3s7;s4s10;d5s12;w7s14;s6;s8;s9;s10;d6;d8;d9;d10;s4s17;s1;s2;s7;s11;s11;s12;s13;s13;s14;s17;/rC:-.8675,.4975,0;2.4513,-2.6893,0;;1.866,-3.5,0;-.8675,1.5027,0;3.4039,-2.9983,0;0,-2,0;-1.735,2.0001,0;1.2132,2.441,0;.866,-4.5,0;.8675,.4975,0;.8675,1.5027,0;0,-1,0;.866,-3.5,0;0,2.0104,0;.866,-2.5,0;3.4068,-3.9999,0;-2.5995,1.4976,0;.5734,3.2096,0;1.7321,-5,0;4.212,-2.4093,0;-1.7379,3.0001,0;2.1987,2.6108,0;0,-5,0;2.4516,-4.3111,0;-1.3001,.2469,0;2.296,-2.214,0;-.433,-2.25,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;.5,-1,0;-.5,-1,0;.366,-3.5,0;3.8118,-4.2931,0;

Duplicates ChEBI7031_p0_t1;ChEBI7031_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7031_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7031_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7031_p0_t1.sdf

Formula	C₁₄H₁₀N₃O₈
MW	348.25
InChIKey	WTOYWHVGTFHIRU-RYYMBLKKNA-K
Entry_Date	2023-11-01
Net_Charge	-3
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	4
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-5.99
logP	-0.701
PSA	182.62
MR	85.7881
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.67994
PM7_Total_Energy_ev	-4772.67213
PM7_Electronic_Energy_ev	-30930.95808
PM7_Dipole_Debye	24.16534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.43
PM7_LUMO_Energy_ev	6.002
PM7_COSMO_Area_square_ang	340.89
PM7_COSMO_Volue_cubic_ang	372.14
PM7_Electron_Affinity_ev	-6.002
PM7_Ionization_Energy_ev	0.43
PM7_Energy_Gap_ev	6.432
PM7_Global_Hardness_ev	3.216
PM7_Global_Softness_ev	0.31094527363184077
PM7_Chemical_Potential_ev	2.786
PM7_Electronigativity_ev	-2.786
PM7_Back_Donation_Energy_ev	-0.804
PM7_Electrophilicity_ev	1.2067468905472636
OPENEYE_Name	(2~{S})-4-[(2~{Z})-2-[(~{S})-carboxylato-(3-oxoisoxazol-5-yl)methyl]iminoethyl]-2,3-dihydropyridine-2,6-dicarboxylate
SMILES	C1=C(CC(N=C1C(=O)[O-])C(=O)[O-])CC=NC(c2cc(=O)[nH]o2)C(=O)[O-]
Canonical_SMILES	O=c1[nH]oc(c1)[C@@H](C(=O)O)/N=CCC1=CC(=N[C@@H](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/h2-3,5,8,11H,1,4H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-3/fC14H10N3O8/h17H/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/h2-3,5,8,11H,1,4H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/b15-2-/t8-,11-/m0/s1
AuxInfo	1/1/N:13,7,1,11,2,3,5,12,4,6,14,8,9,10,16,15,17,21,18,22,19,23,20,24,25/E:(19,20)(21,22)(23,24)/F:m/E:m/rA:35cCCCCCCCCCCCCCCNNNO-O-O-OOOOOHHHHHHHHHH/rB:;d1;d2;s1;s2;;s5;;;s3;s9s11;s3s7;s4s10;d5s12;w7s14;s6;s8;s9;s10;d6;d8;d9;d10;s4s17;s1;s2;s7;s11;s11;s12;s13;s13;s14;s17;/rC:-.8675,.4975,0;2.4513,-2.6893,0;;1.866,-3.5,0;-.8675,1.5027,0;3.4039,-2.9983,0;0,-2,0;-1.735,2.0001,0;1.2132,2.441,0;.866,-4.5,0;.8675,.4975,0;.8675,1.5027,0;0,-1,0;.866,-3.5,0;0,2.0104,0;.866,-2.5,0;3.4068,-3.9999,0;-2.5995,1.4976,0;.5734,3.2096,0;1.7321,-5,0;4.212,-2.4093,0;-1.7379,3.0001,0;2.1987,2.6108,0;0,-5,0;2.4516,-4.3111,0;-1.3001,.2469,0;2.296,-2.214,0;-.433,-2.25,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;.5,-1,0;-.5,-1,0;.366,-3.5,0;3.8118,-4.2931,0;
Duplicates	ChEBI7031_p0_t1;ChEBI7031_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7031_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7031_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7031_p0_t1.sdf