CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10025_p0_t1 (4603)

Formula C₁₄H₁₄N₃O₇

MW 336.28

InChIKey PDJYEEBKULKFQK-RBIVJNJSNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -6.34

logP -0.3892

PSA 179.71

MR 85.7428

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.65824

PM7_Total_Energy_ev -4534.46844

PM7_Electronic_Energy_ev -29750.38426

PM7_Dipole_Debye 20.50556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.525

PM7_LUMO_Energy_ev 7.725

PM7_COSMO_Area_square_ang 343.09

PM7_COSMO_Volue_cubic_ang 379.68

PM7_Electron_Affinity_ev -7.725

PM7_Ionization_Energy_ev 0.525

PM7_Energy_Gap_ev 8.25

PM7_Global_Hardness_ev 4.125

PM7_Global_Softness_ev 0.24242424242424243

PM7_Chemical_Potential_ev 3.6

PM7_Electronigativity_ev -3.6

PM7_Back_Donation_Energy_ev -1.03125

PM7_Electrophilicity_ev 1.5709090909090908

OPENEYE_Name (2~{S})-4-[(2~{Z})-2-[(1~{S})-4-amino-1-carboxylato-4-oxo-butyl]iminoethyl]-2,3-dihydropyridine-2,6-dicarboxylate

SMILES C1=C(CC(N=C1C(=O)[O-])C(=O)[O-])CC=NC(C(=O)[O-])CCC(=O)N

Canonical_SMILES NC(=O)CC[C@@H](C(=O)O)/N=CCC1=CC(=N[C@@H](C1)C(=O)O)C(=O)O

InChI 1/C14H17N3O7/c15-11(18)2-1-8(12(19)20)16-4-3-7-5-9(13(21)22)17-10(6-7)14(23)24/h4-5,8,10H,1-3,6H2,(H2,15,18)(H,19,20)(H,21,22)(H,23,24)/p-3/fC14H14N3O7/h15H2/q-3

InChI_3D 1S/C14H17N3O7/c15-11(18)2-1-8(12(19)20)16-4-3-7-5-9(13(21)22)17-10(6-7)14(23)24/h4-5,8,10H,1-3,6H2,(H2,15,18)(H,19,20)(H,21,22)(H,23,24)/b16-4-/t8-,10-/m0/s1

AuxInfo 1/1/N:13,12,11,4,1,9,2,14,3,10,7,8,5,6,17,16,15,23,20,24,18,21,19,22/E:(19,20)(21,22)(23,24)/F:m/E:m/rA:38cCCCCCCCCCCCCCCNNNO-O-O-OOOOHHHHHHHHHHHHHH/rB:d1;s1;;s3;;;;s2;s6s9;s2s4;s7;s12;s8s13;d3s10;w4s14;s7;s5;s6;s8;d5;d6;d7;d8;s1;s4;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s17;s17;/rC:-.8675,.4975,0;;-.8675,1.5027,0;0,-2,0;-1.735,2.0001,0;1.2132,2.441,0;3.2321,-4.5981,0;2.5981,-1.5,0;.8675,.4975,0;.8675,1.5027,0;0,-1,0;2.7321,-3.7321,0;2.2321,-2.866,0;1.7321,-2,0;0,2.0104,0;.866,-2.5,0;4.2321,-4.5981,0;-2.5995,1.4976,0;.5734,3.2096,0;2.5981,-.5,0;-1.7379,3.0001,0;2.1987,2.6108,0;2.7321,-5.4641,0;3.4641,-2,0;-1.3001,.2469,0;-.433,-2.25,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;.5,-1,0;-.5,-1,0;2.299,-3.9821,0;3.1651,-3.4821,0;1.799,-3.116,0;2.6651,-2.616,0;1.4821,-1.567,0;4.4821,-4.1651,0;4.4821,-5.0311,0;

Duplicates ChEBI10025_p0_t1;ChEBI10025_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10025_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10025_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10025_p0_t1.sdf

Formula	C₁₄H₁₄N₃O₇
MW	336.28
InChIKey	PDJYEEBKULKFQK-RBIVJNJSNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-6.34
logP	-0.3892
PSA	179.71
MR	85.7428
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.65824
PM7_Total_Energy_ev	-4534.46844
PM7_Electronic_Energy_ev	-29750.38426
PM7_Dipole_Debye	20.50556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.525
PM7_LUMO_Energy_ev	7.725
PM7_COSMO_Area_square_ang	343.09
PM7_COSMO_Volue_cubic_ang	379.68
PM7_Electron_Affinity_ev	-7.725
PM7_Ionization_Energy_ev	0.525
PM7_Energy_Gap_ev	8.25
PM7_Global_Hardness_ev	4.125
PM7_Global_Softness_ev	0.24242424242424243
PM7_Chemical_Potential_ev	3.6
PM7_Electronigativity_ev	-3.6
PM7_Back_Donation_Energy_ev	-1.03125
PM7_Electrophilicity_ev	1.5709090909090908
OPENEYE_Name	(2~{S})-4-[(2~{Z})-2-[(1~{S})-4-amino-1-carboxylato-4-oxo-butyl]iminoethyl]-2,3-dihydropyridine-2,6-dicarboxylate
SMILES	C1=C(CC(N=C1C(=O)[O-])C(=O)[O-])CC=NC(C(=O)[O-])CCC(=O)N
Canonical_SMILES	NC(=O)CC[C@@H](C(=O)O)/N=CCC1=CC(=N[C@@H](C1)C(=O)O)C(=O)O
InChI	1/C14H17N3O7/c15-11(18)2-1-8(12(19)20)16-4-3-7-5-9(13(21)22)17-10(6-7)14(23)24/h4-5,8,10H,1-3,6H2,(H2,15,18)(H,19,20)(H,21,22)(H,23,24)/p-3/fC14H14N3O7/h15H2/q-3
InChI_3D	1S/C14H17N3O7/c15-11(18)2-1-8(12(19)20)16-4-3-7-5-9(13(21)22)17-10(6-7)14(23)24/h4-5,8,10H,1-3,6H2,(H2,15,18)(H,19,20)(H,21,22)(H,23,24)/b16-4-/t8-,10-/m0/s1
AuxInfo	1/1/N:13,12,11,4,1,9,2,14,3,10,7,8,5,6,17,16,15,23,20,24,18,21,19,22/E:(19,20)(21,22)(23,24)/F:m/E:m/rA:38cCCCCCCCCCCCCCCNNNO-O-O-OOOOHHHHHHHHHHHHHH/rB:d1;s1;;s3;;;;s2;s6s9;s2s4;s7;s12;s8s13;d3s10;w4s14;s7;s5;s6;s8;d5;d6;d7;d8;s1;s4;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s17;s17;/rC:-.8675,.4975,0;;-.8675,1.5027,0;0,-2,0;-1.735,2.0001,0;1.2132,2.441,0;3.2321,-4.5981,0;2.5981,-1.5,0;.8675,.4975,0;.8675,1.5027,0;0,-1,0;2.7321,-3.7321,0;2.2321,-2.866,0;1.7321,-2,0;0,2.0104,0;.866,-2.5,0;4.2321,-4.5981,0;-2.5995,1.4976,0;.5734,3.2096,0;2.5981,-.5,0;-1.7379,3.0001,0;2.1987,2.6108,0;2.7321,-5.4641,0;3.4641,-2,0;-1.3001,.2469,0;-.433,-2.25,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;.5,-1,0;-.5,-1,0;2.299,-3.9821,0;3.1651,-3.4821,0;1.799,-3.116,0;2.6651,-2.616,0;1.4821,-1.567,0;4.4821,-4.1651,0;4.4821,-5.0311,0;
Duplicates	ChEBI10025_p0_t1;ChEBI10025_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10025_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10025_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10025_p0_t1.sdf