CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI25426_p7 (7490)

Formula C₁₂H₁₉N₂O₈

MW 319.29

InChIKey GJRGEVKCJPPZIT-DNBMFYMYNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 10

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -6.86

logP -3.4895

PSA 173.41

MR 77.1561

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -364.03716

PM7_Total_Energy_ev -4466.77067

PM7_Electronic_Energy_ev -32917.05501

PM7_Dipole_Debye 4.31927

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.764

PM7_LUMO_Energy_ev 2.59

PM7_COSMO_Area_square_ang 291.88

PM7_COSMO_Volue_cubic_ang 358.49

PM7_Electron_Affinity_ev -2.59

PM7_Ionization_Energy_ev 6.764

PM7_Energy_Gap_ev 9.354

PM7_Global_Hardness_ev 4.677

PM7_Global_Softness_ev 0.21381227282446014

PM7_Chemical_Potential_ev -2.087

PM7_Electronigativity_ev 2.087

PM7_Back_Donation_Energy_ev -1.16925

PM7_Electrophilicity_ev 0.46563705366688046

OPENEYE_Name (1~{S},2~{S})-1-[(2~{S},3~{S})-3-carboxylato-3-[[(3~{S})-3-carboxylato-3-hydroxy-propyl]ammonio]-2-hydroxy-propyl]azetidin-1-ium-2-carboxylate

SMILES C(=O)(C1CC[NH+]1CC(C(C(=O)[O-])[NH2+]CCC(C(=O)[O-])O)O)[O-]

Canonical_SMILES O[C@H](C(=O)O)CC[NH2+][C@@H]([C@H](C[N@@H+]1CC[C@H]1C(=O)O)O)C(=O)O

InChI 1/C12H20N2O8/c15-7(11(19)20)1-3-13-9(12(21)22)8(16)5-14-4-2-6(14)10(17)18/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/p-1/fC12H19N2O8/h13-14H/q-1

InChI_3D 1S/C12H20N2O8/c15-7(11(19)20)1-3-13-9(12(21)22)8(16)5-14-4-2-6(14)10(17)18/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/p+2/t6-,7-,8-,9-/m0/s1

AuxInfo 1/1/N:7,4,9,5,8,6,11,12,10,1,3,2,14,13,21,22,15,18,17,20,16,19/E:(17,18)(19,20)(21,22)/F:m/E:m/rA:41cCCCCCCCCCCCCN+N+OOOO-O-O-OOHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;;;s7;s2;s3s7;s8s10;s5s6s8;s9s10;d1;d2;d3;s1;s2;s3;s11;s12;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s14;s21;s22;s13;s14;/rC:1.9999,-.0102,0;2.0241,4.7397,0;1.0496,9.7447,0;;.0051,.9999,0;.9999,-.0051,0;1.0394,7.7447,0;1.0139,2.7448,0;1.0343,6.7447,0;1.0241,4.7448,0;1.0445,8.7447,0;1.019,3.7448,0;1.005,.9948,0;1.0292,5.7447,0;2.4955,-.8788,0;2.5197,3.8711,0;1.9182,10.2403,0;2.5043,.8533,0;2.5285,5.6031,0;.1862,10.2491,0;2.0445,8.7396,0;.019,3.7499,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;.5394,7.7473,0;1.5394,7.7422,0;1.5139,2.7422,0;.5139,2.7473,0;1.5343,6.7422,0;.5343,6.7473,0;.5241,4.7473,0;.5445,8.7472,0;1.519,3.7422,0;1.5292,5.7422,0;2.2967,9.1713,0;-.2332,3.3181,0;1.505,.9922,0;.5292,5.7473,0;

Duplicates ChEBI25426_p7;ChEBI58505_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25426_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25426_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25426_p7.sdf

Formula	C₁₂H₁₉N₂O₈
MW	319.29
InChIKey	GJRGEVKCJPPZIT-DNBMFYMYNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	10
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-6.86
logP	-3.4895
PSA	173.41
MR	77.1561
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-364.03716
PM7_Total_Energy_ev	-4466.77067
PM7_Electronic_Energy_ev	-32917.05501
PM7_Dipole_Debye	4.31927
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.764
PM7_LUMO_Energy_ev	2.59
PM7_COSMO_Area_square_ang	291.88
PM7_COSMO_Volue_cubic_ang	358.49
PM7_Electron_Affinity_ev	-2.59
PM7_Ionization_Energy_ev	6.764
PM7_Energy_Gap_ev	9.354
PM7_Global_Hardness_ev	4.677
PM7_Global_Softness_ev	0.21381227282446014
PM7_Chemical_Potential_ev	-2.087
PM7_Electronigativity_ev	2.087
PM7_Back_Donation_Energy_ev	-1.16925
PM7_Electrophilicity_ev	0.46563705366688046
OPENEYE_Name	(1~{S},2~{S})-1-[(2~{S},3~{S})-3-carboxylato-3-[[(3~{S})-3-carboxylato-3-hydroxy-propyl]ammonio]-2-hydroxy-propyl]azetidin-1-ium-2-carboxylate
SMILES	C(=O)(C1CC[NH+]1CC(C(C(=O)[O-])[NH2+]CCC(C(=O)[O-])O)O)[O-]
Canonical_SMILES	O[C@H](C(=O)O)CC[NH2+][C@@H]([C@H](C[N@@H+]1CC[C@H]1C(=O)O)O)C(=O)O
InChI	1/C12H20N2O8/c15-7(11(19)20)1-3-13-9(12(21)22)8(16)5-14-4-2-6(14)10(17)18/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/p-1/fC12H19N2O8/h13-14H/q-1
InChI_3D	1S/C12H20N2O8/c15-7(11(19)20)1-3-13-9(12(21)22)8(16)5-14-4-2-6(14)10(17)18/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/p+2/t6-,7-,8-,9-/m0/s1
AuxInfo	1/1/N:7,4,9,5,8,6,11,12,10,1,3,2,14,13,21,22,15,18,17,20,16,19/E:(17,18)(19,20)(21,22)/F:m/E:m/rA:41cCCCCCCCCCCCCN+N+OOOO-O-O-OOHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;;;s7;s2;s3s7;s8s10;s5s6s8;s9s10;d1;d2;d3;s1;s2;s3;s11;s12;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s14;s21;s22;s13;s14;/rC:1.9999,-.0102,0;2.0241,4.7397,0;1.0496,9.7447,0;;.0051,.9999,0;.9999,-.0051,0;1.0394,7.7447,0;1.0139,2.7448,0;1.0343,6.7447,0;1.0241,4.7448,0;1.0445,8.7447,0;1.019,3.7448,0;1.005,.9948,0;1.0292,5.7447,0;2.4955,-.8788,0;2.5197,3.8711,0;1.9182,10.2403,0;2.5043,.8533,0;2.5285,5.6031,0;.1862,10.2491,0;2.0445,8.7396,0;.019,3.7499,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;.5394,7.7473,0;1.5394,7.7422,0;1.5139,2.7422,0;.5139,2.7473,0;1.5343,6.7422,0;.5343,6.7473,0;.5241,4.7473,0;.5445,8.7472,0;1.519,3.7422,0;1.5292,5.7422,0;2.2967,9.1713,0;-.2332,3.3181,0;1.505,.9922,0;.5292,5.7473,0;
Duplicates	ChEBI25426_p7;ChEBI58505_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25426_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25426_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25426_p7.sdf