CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10025_p7_t0 (4604)

Formula C₁₄H₁₅N₃O₇

MW 337.29

InChIKey PDBJJFJKNSKTSW-YMMCSZSKNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -8.24

logP 0.3606

PSA 183.96

MR 85.9372

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -300.52765

PM7_Total_Energy_ev -4550.306

PM7_Electronic_Energy_ev -30872.67233

PM7_Dipole_Debye 8.70613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.54

PM7_LUMO_Energy_ev 3.724

PM7_COSMO_Area_square_ang 337.55

PM7_COSMO_Volue_cubic_ang 376.71

PM7_Electron_Affinity_ev -3.724

PM7_Ionization_Energy_ev 3.54

PM7_Energy_Gap_ev 7.264

PM7_Global_Hardness_ev 3.632

PM7_Global_Softness_ev 0.2753303964757709

PM7_Chemical_Potential_ev 0.092

PM7_Electronigativity_ev -0.092

PM7_Back_Donation_Energy_ev -0.908

PM7_Electrophilicity_ev 0.0011651982378854625

OPENEYE_Name (2~{S},4~{E})-4-[(2~{Z})-2-[(1~{S})-4-amino-1-carboxylato-4-oxo-butyl]iminoethylidene]-2,3-dihydro-1~{H}-pyridin-1-ium-2,6-dicarboxylate

SMILES C1=C([NH2+]C(CC1=CC=NC(C(=O)[O-])CCC(=O)N)C(=O)[O-])C(=O)[O-]

Canonical_SMILES NC(=O)CC[C@@H](C(=O)O)/N=CC=C1/C[C@H]([NH2+]C(=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/h3-5,8,10,17H,1-2,6H2,(H2,15,18)(H,19,20)(H,21,22)(H,23,24)/p-2/fC14H15N3O7/h17H,15H2/q-2

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/h3-5,8,10,17H,1-2,6H2,(H2,15,18)(H,19,20)(H,21,22)(H,23,24)/p+1/b7-3-,16-4-/t8-,10-/m0/s1

AuxInfo 1/1/N:13,12,4,5,1,10,3,14,2,11,8,9,6,7,17,15,16,20,21,24,18,22,19,23/E:(19,20)(21,22)(23,24)/F:m/E:m/rA:39cCCCCCCCCCCCCCCNN+NOOOOO-O-O-HHHHHHHHHHHHHHH/rB:d1;s1;w3;s4;s2;;;;s3;s7s10;s8;s12;s9s13;w5s14;s2s11;s8;d6;d7;d8;d9;s6;s7;s9;s1;s4;s5;s10;s10;s11;s12;s12;s13;s13;s14;s16;s17;s17;s16;/rC:-.8675,.4975,0;-.8675,1.5027,0;;0,-1,0;.866,-1.5,0;-1.735,2.0001,0;1.4725,3.1448,0;4.0981,1.0981,0;3.4641,-2,0;.8675,.4975,0;.8675,1.5027,0;3.5981,.2321,0;3.0981,-.634,0;2.5981,-1.5,0;1.7321,-1,0;0,2.0104,0;3.5981,1.9641,0;-1.7379,3.0001,0;2.458,3.3146,0;5.0981,1.0981,0;4.3301,-1.5,0;-2.5995,1.4976,0;.8327,3.9134,0;3.4641,-3,0;-1.3001,.2469,0;-.433,-1.25,0;.866,-2,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;4.0311,-.0179,0;3.1651,.4821,0;3.5311,-.884,0;2.6651,-.384,0;2.3481,-1.933,0;-.3221,2.3928,0;3.0981,1.9641,0;3.8481,2.3971,0;.3221,2.3928,0;

Duplicates ChEBI10025_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10025_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10025_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10025_p7_t0.sdf

Formula	C₁₄H₁₅N₃O₇
MW	337.29
InChIKey	PDBJJFJKNSKTSW-YMMCSZSKNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-8.24
logP	0.3606
PSA	183.96
MR	85.9372
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-300.52765
PM7_Total_Energy_ev	-4550.306
PM7_Electronic_Energy_ev	-30872.67233
PM7_Dipole_Debye	8.70613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.54
PM7_LUMO_Energy_ev	3.724
PM7_COSMO_Area_square_ang	337.55
PM7_COSMO_Volue_cubic_ang	376.71
PM7_Electron_Affinity_ev	-3.724
PM7_Ionization_Energy_ev	3.54
PM7_Energy_Gap_ev	7.264
PM7_Global_Hardness_ev	3.632
PM7_Global_Softness_ev	0.2753303964757709
PM7_Chemical_Potential_ev	0.092
PM7_Electronigativity_ev	-0.092
PM7_Back_Donation_Energy_ev	-0.908
PM7_Electrophilicity_ev	0.0011651982378854625
OPENEYE_Name	(2~{S},4~{E})-4-[(2~{Z})-2-[(1~{S})-4-amino-1-carboxylato-4-oxo-butyl]iminoethylidene]-2,3-dihydro-1~{H}-pyridin-1-ium-2,6-dicarboxylate
SMILES	C1=C([NH2+]C(CC1=CC=NC(C(=O)[O-])CCC(=O)N)C(=O)[O-])C(=O)[O-]
Canonical_SMILES	NC(=O)CC[C@@H](C(=O)O)/N=CC=C1/C[C@H]([NH2+]C(=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/h3-5,8,10,17H,1-2,6H2,(H2,15,18)(H,19,20)(H,21,22)(H,23,24)/p-2/fC14H15N3O7/h17H,15H2/q-2
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/h3-5,8,10,17H,1-2,6H2,(H2,15,18)(H,19,20)(H,21,22)(H,23,24)/p+1/b7-3-,16-4-/t8-,10-/m0/s1
AuxInfo	1/1/N:13,12,4,5,1,10,3,14,2,11,8,9,6,7,17,15,16,20,21,24,18,22,19,23/E:(19,20)(21,22)(23,24)/F:m/E:m/rA:39cCCCCCCCCCCCCCCNN+NOOOOO-O-O-HHHHHHHHHHHHHHH/rB:d1;s1;w3;s4;s2;;;;s3;s7s10;s8;s12;s9s13;w5s14;s2s11;s8;d6;d7;d8;d9;s6;s7;s9;s1;s4;s5;s10;s10;s11;s12;s12;s13;s13;s14;s16;s17;s17;s16;/rC:-.8675,.4975,0;-.8675,1.5027,0;;0,-1,0;.866,-1.5,0;-1.735,2.0001,0;1.4725,3.1448,0;4.0981,1.0981,0;3.4641,-2,0;.8675,.4975,0;.8675,1.5027,0;3.5981,.2321,0;3.0981,-.634,0;2.5981,-1.5,0;1.7321,-1,0;0,2.0104,0;3.5981,1.9641,0;-1.7379,3.0001,0;2.458,3.3146,0;5.0981,1.0981,0;4.3301,-1.5,0;-2.5995,1.4976,0;.8327,3.9134,0;3.4641,-3,0;-1.3001,.2469,0;-.433,-1.25,0;.866,-2,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;4.0311,-.0179,0;3.1651,.4821,0;3.5311,-.884,0;2.6651,-.384,0;2.3481,-1.933,0;-.3221,2.3928,0;3.0981,1.9641,0;3.8481,2.3971,0;.3221,2.3928,0;
Duplicates	ChEBI10025_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10025_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10025_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10025_p7_t0.sdf