CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5767_p7_t0 (2485)

Formula C₁₄H₁₆N₂O₇

MW 324.29

InChIKey RVPIQBBRHBAQKG-JWXNXVFTNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -7.42

logP 0.1673

PSA 161.1

MR 84.1916

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -289.20731

PM7_Total_Energy_ev -4376.63413

PM7_Electronic_Energy_ev -28681.79167

PM7_Dipole_Debye 8.40476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.217

PM7_LUMO_Energy_ev 3.589

PM7_COSMO_Area_square_ang 339.86

PM7_COSMO_Volue_cubic_ang 369.57

PM7_Electron_Affinity_ev -3.589

PM7_Ionization_Energy_ev 3.217

PM7_Energy_Gap_ev 6.806

PM7_Global_Hardness_ev 3.403

PM7_Global_Softness_ev 0.29385836027034967

PM7_Chemical_Potential_ev 0.186

PM7_Electronigativity_ev -0.186

PM7_Back_Donation_Energy_ev -0.85075

PM7_Electrophilicity_ev 0.005083161915956509

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

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

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

InChI 1/C14H18N2O7/c17-5-1-2-9(12(18)19)15-4-3-8-6-10(13(20)21)16-11(7-8)14(22)23/h3-4,6,9,11,16-17H,1-2,5,7H2,(H,18,19)(H,20,21)(H,22,23)/p-2/fC14H16N2O7/h16H/q-2

InChI_3D 1S/C14H18N2O7/c17-5-1-2-9(12(18)19)15-4-3-8-6-10(13(20)21)16-11(7-8)14(22)23/h3-4,6,9,11,16-17H,1-2,5,7H2,(H,18,19)(H,20,21)(H,22,23)/p+1/b8-3-,15-4-/t9-,11+/m0/s1

AuxInfo 1/1/N:11,12,4,5,13,1,9,3,14,2,10,8,6,7,15,16,23,19,22,17,20,18,21/E:(18,19)(20,21)(22,23)/F:m/E:m/rA:39cCCCCCCCCCCCCCCNN+OOOO-O-O-OHHHHHHHHHHHHHHHH/rB:d1;s1;w3;s4;s2;;;s3;s7s9;;s11;s11;s8s12;w5s14;s2s10;d6;d7;d8;s6;s7;s8;s13;s1;s4;s5;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s16;s23;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;2.5981,-3.5,0;.8675,.4975,0;.8675,1.5027,0;.7321,-4.7321,0;1.2321,-3.866,0;.2321,-5.5981,0;1.7321,-3,0;.866,-2.5,0;0,2.0104,0;-1.7379,3.0001,0;2.458,3.3146,0;2.5981,-4.5,0;-2.5995,1.4976,0;.8327,3.9134,0;3.4641,-3,0;-.2679,-6.4641,0;-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;1.1651,-4.9821,0;.299,-4.4821,0;.799,-3.616,0;1.6651,-4.116,0;.6651,-5.8481,0;-.201,-5.3481,0;1.9821,-2.567,0;-.3221,2.3928,0;-.0179,-6.8971,0;.3221,2.3928,0;

Duplicates ChEBI5767_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5767_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5767_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5767_p7_t0.sdf

Formula	C₁₄H₁₆N₂O₇
MW	324.29
InChIKey	RVPIQBBRHBAQKG-JWXNXVFTNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-7.42
logP	0.1673
PSA	161.1
MR	84.1916
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-289.20731
PM7_Total_Energy_ev	-4376.63413
PM7_Electronic_Energy_ev	-28681.79167
PM7_Dipole_Debye	8.40476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.217
PM7_LUMO_Energy_ev	3.589
PM7_COSMO_Area_square_ang	339.86
PM7_COSMO_Volue_cubic_ang	369.57
PM7_Electron_Affinity_ev	-3.589
PM7_Ionization_Energy_ev	3.217
PM7_Energy_Gap_ev	6.806
PM7_Global_Hardness_ev	3.403
PM7_Global_Softness_ev	0.29385836027034967
PM7_Chemical_Potential_ev	0.186
PM7_Electronigativity_ev	-0.186
PM7_Back_Donation_Energy_ev	-0.85075
PM7_Electrophilicity_ev	0.005083161915956509
OPENEYE_Name	(2~{R},4~{E})-4-[(2~{Z})-2-[(1~{S})-1-carboxylato-4-hydroxy-butyl]iminoethylidene]-2,3-dihydro-1~{H}-pyridin-1-ium-2,6-dicarboxylate
SMILES	C1=C([NH2+]C(CC1=CC=NC(C(=O)[O-])CCCO)C(=O)[O-])C(=O)[O-]
Canonical_SMILES	OCCC[C@@H](C(=O)O)/N=CC=C1/C[C@@H]([NH2+]C(=C1)C(=O)O)C(=O)O
InChI	1/C14H18N2O7/c17-5-1-2-9(12(18)19)15-4-3-8-6-10(13(20)21)16-11(7-8)14(22)23/h3-4,6,9,11,16-17H,1-2,5,7H2,(H,18,19)(H,20,21)(H,22,23)/p-2/fC14H16N2O7/h16H/q-2
InChI_3D	1S/C14H18N2O7/c17-5-1-2-9(12(18)19)15-4-3-8-6-10(13(20)21)16-11(7-8)14(22)23/h3-4,6,9,11,16-17H,1-2,5,7H2,(H,18,19)(H,20,21)(H,22,23)/p+1/b8-3-,15-4-/t9-,11+/m0/s1
AuxInfo	1/1/N:11,12,4,5,13,1,9,3,14,2,10,8,6,7,15,16,23,19,22,17,20,18,21/E:(18,19)(20,21)(22,23)/F:m/E:m/rA:39cCCCCCCCCCCCCCCNN+OOOO-O-O-OHHHHHHHHHHHHHHHH/rB:d1;s1;w3;s4;s2;;;s3;s7s9;;s11;s11;s8s12;w5s14;s2s10;d6;d7;d8;s6;s7;s8;s13;s1;s4;s5;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s16;s23;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;2.5981,-3.5,0;.8675,.4975,0;.8675,1.5027,0;.7321,-4.7321,0;1.2321,-3.866,0;.2321,-5.5981,0;1.7321,-3,0;.866,-2.5,0;0,2.0104,0;-1.7379,3.0001,0;2.458,3.3146,0;2.5981,-4.5,0;-2.5995,1.4976,0;.8327,3.9134,0;3.4641,-3,0;-.2679,-6.4641,0;-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;1.1651,-4.9821,0;.299,-4.4821,0;.799,-3.616,0;1.6651,-4.116,0;.6651,-5.8481,0;-.201,-5.3481,0;1.9821,-2.567,0;-.3221,2.3928,0;-.0179,-6.8971,0;.3221,2.3928,0;
Duplicates	ChEBI5767_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5767_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5767_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5767_p7_t0.sdf