CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20013_p7 (7191)

Formula C₁₂H₁₉N₂O₉

MW 335.29

InChIKey QPIOQLJXMZWNFJ-JCJURSRINA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 11

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -7.88

logP -4.5187

PSA 193.64

MR 78.3179

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -405.67562

PM7_Total_Energy_ev -4761.99155

PM7_Electronic_Energy_ev -34767.92889

PM7_Dipole_Debye 4.97328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.824

PM7_LUMO_Energy_ev 2.59

PM7_COSMO_Area_square_ang 309.79

PM7_COSMO_Volue_cubic_ang 367.55

PM7_Electron_Affinity_ev -2.59

PM7_Ionization_Energy_ev 6.824

PM7_Energy_Gap_ev 9.414

PM7_Global_Hardness_ev 4.707

PM7_Global_Softness_ev 0.21244954323348206

PM7_Chemical_Potential_ev -2.117

PM7_Electronigativity_ev 2.117

PM7_Back_Donation_Energy_ev -1.17675

PM7_Electrophilicity_ev 0.47606639048226046

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

SMILES C(=O)(C1C(C[NH+]1CC(C(C(=O)[O-])[NH2+]CCC(C(=O)[O-])O)O)O)[O-]

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

InChI 1/C12H20N2O9/c15-5(10(18)19)1-2-13-8(11(20)21)6(16)3-14-4-7(17)9(14)12(22)23/h5-9,13,15-17H,1-4H2,(H,18,19)(H,20,21)(H,22,23)/p-1/fC12H19N2O9/h13-14H/q-1

InChI_3D 1S/C12H20N2O9/c15-5(10(18)19)1-2-13-8(11(20)21)6(16)3-14-4-7(17)9(14)12(22)23/h5-9,13,15-17H,1-4H2,(H,18,19)(H,20,21)(H,22,23)/p+2/t5-,6-,7-,8-,9-/m0/s1

AuxInfo 1/1/N:7,9,8,4,11,12,6,10,5,3,2,1,14,13,22,23,21,17,20,16,19,15,18/E:(18,19)(20,21)(22,23)/F:m/E:m/rA:42cCCCCCCCCCCCCN+N+OOOO-O-O-OOOHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;;;s7;s2;s3s7;s8s10;s4s5s8;s9s10;d1;d2;d3;s1;s2;s3;s6;s11;s12;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s14;s21;s22;s23;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;-.0051,-1,0;2.0445,8.7396,0;.019,3.7499,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;-.5,.0026,0;.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;-.4394,-1.2478,0;2.2967,9.1713,0;-.2332,3.3181,0;1.505,.9922,0;.5292,5.7473,0;

Duplicates ChEBI20013_p7;ChEBI38158_p7;ChEBI58488_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20013_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20013_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20013_p7.sdf

Formula	C₁₂H₁₉N₂O₉
MW	335.29
InChIKey	QPIOQLJXMZWNFJ-JCJURSRINA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	11
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-7.88
logP	-4.5187
PSA	193.64
MR	78.3179
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-405.67562
PM7_Total_Energy_ev	-4761.99155
PM7_Electronic_Energy_ev	-34767.92889
PM7_Dipole_Debye	4.97328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.824
PM7_LUMO_Energy_ev	2.59
PM7_COSMO_Area_square_ang	309.79
PM7_COSMO_Volue_cubic_ang	367.55
PM7_Electron_Affinity_ev	-2.59
PM7_Ionization_Energy_ev	6.824
PM7_Energy_Gap_ev	9.414
PM7_Global_Hardness_ev	4.707
PM7_Global_Softness_ev	0.21244954323348206
PM7_Chemical_Potential_ev	-2.117
PM7_Electronigativity_ev	2.117
PM7_Back_Donation_Energy_ev	-1.17675
PM7_Electrophilicity_ev	0.47606639048226046
OPENEYE_Name	(1~{S},2~{S},3~{S})-1-[(2~{S},3~{S})-3-carboxylato-3-[[(3~{S})-3-carboxylato-3-hydroxy-propyl]ammonio]-2-hydroxy-propyl]-3-hydroxy-azetidin-1-ium-2-carboxylate
SMILES	C(=O)(C1C(C[NH+]1CC(C(C(=O)[O-])[NH2+]CCC(C(=O)[O-])O)O)O)[O-]
Canonical_SMILES	O[C@H](C(=O)O)CC[NH2+][C@@H]([C@H](C[N@@H+]1C[C@@H]([C@H]1C(=O)O)O)O)C(=O)O
InChI	1/C12H20N2O9/c15-5(10(18)19)1-2-13-8(11(20)21)6(16)3-14-4-7(17)9(14)12(22)23/h5-9,13,15-17H,1-4H2,(H,18,19)(H,20,21)(H,22,23)/p-1/fC12H19N2O9/h13-14H/q-1
InChI_3D	1S/C12H20N2O9/c15-5(10(18)19)1-2-13-8(11(20)21)6(16)3-14-4-7(17)9(14)12(22)23/h5-9,13,15-17H,1-4H2,(H,18,19)(H,20,21)(H,22,23)/p+2/t5-,6-,7-,8-,9-/m0/s1
AuxInfo	1/1/N:7,9,8,4,11,12,6,10,5,3,2,1,14,13,22,23,21,17,20,16,19,15,18/E:(18,19)(20,21)(22,23)/F:m/E:m/rA:42cCCCCCCCCCCCCN+N+OOOO-O-O-OOOHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;;;s7;s2;s3s7;s8s10;s4s5s8;s9s10;d1;d2;d3;s1;s2;s3;s6;s11;s12;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s14;s21;s22;s23;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;-.0051,-1,0;2.0445,8.7396,0;.019,3.7499,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;-.5,.0026,0;.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;-.4394,-1.2478,0;2.2967,9.1713,0;-.2332,3.3181,0;1.505,.9922,0;.5292,5.7473,0;
Duplicates	ChEBI20013_p7;ChEBI38158_p7;ChEBI58488_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20013_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20013_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020000-0000020249/ChEBI20013_p7.sdf