CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38159_p7 (12270)

Formula C₁₂H₁₉N₂O₈

MW 319.29

InChIKey UQYFTKWTXJZWBK-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 -349.11794

PM7_Total_Energy_ev -4466.3755

PM7_Electronic_Energy_ev -31360.35122

PM7_Dipole_Debye 8.1505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.554

PM7_LUMO_Energy_ev 2.529

PM7_COSMO_Area_square_ang 310.89

PM7_COSMO_Volue_cubic_ang 359.49

PM7_Electron_Affinity_ev -2.529

PM7_Ionization_Energy_ev 6.554

PM7_Energy_Gap_ev 9.083

PM7_Global_Hardness_ev 4.5415

PM7_Global_Softness_ev 0.2201915666629968

PM7_Chemical_Potential_ev -2.0125

PM7_Electronigativity_ev 2.0125

PM7_Back_Donation_Energy_ev -1.135375

PM7_Electrophilicity_ev 0.4459051249587141

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

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

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

InChI 1/C12H20N2O8/c15-7(11(19)20)1-3-13-6(10(17)18)2-4-14-5-8(16)9(14)12(21)22/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)1-3-13-6(10(17)18)2-4-14-5-8(16)9(14)12(21)22/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:8,7,10,9,4,11,12,6,5,2,3,1,14,13,22,21,16,19,17,20,15,18/E:(17,18)(19,20)(21,22)/F:m/E:m/rA:41cCCCCCCCCCCCCN+N+OOOO-O-O-OOHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;;;s7;s8;s2s7;s3s8;s4s5s9;s10s11;d1;d2;d3;s1;s2;s3;s6;s12;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;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;;1.019,3.7448,0;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;1.005,.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;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;-.5,.0026,0;.519,3.7473,0;1.519,3.7422,0;.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;1.5292,5.7422,0;-.4394,-1.2478,0;2.2967,9.1713,0;1.505,.9922,0;.5292,5.7473,0;

Duplicates ChEBI38159_p7;ChEBI58684_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38159_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38159_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38159_p7.sdf

Formula	C₁₂H₁₉N₂O₈
MW	319.29
InChIKey	UQYFTKWTXJZWBK-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	-349.11794
PM7_Total_Energy_ev	-4466.3755
PM7_Electronic_Energy_ev	-31360.35122
PM7_Dipole_Debye	8.1505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.554
PM7_LUMO_Energy_ev	2.529
PM7_COSMO_Area_square_ang	310.89
PM7_COSMO_Volue_cubic_ang	359.49
PM7_Electron_Affinity_ev	-2.529
PM7_Ionization_Energy_ev	6.554
PM7_Energy_Gap_ev	9.083
PM7_Global_Hardness_ev	4.5415
PM7_Global_Softness_ev	0.2201915666629968
PM7_Chemical_Potential_ev	-2.0125
PM7_Electronigativity_ev	2.0125
PM7_Back_Donation_Energy_ev	-1.135375
PM7_Electrophilicity_ev	0.4459051249587141
OPENEYE_Name	(1~{R},2~{S},3~{S})-1-[(3~{S})-3-carboxylato-3-[[(3~{S})-3-carboxylato-3-hydroxy-propyl]ammonio]propyl]-3-hydroxy-azetidin-1-ium-2-carboxylate
SMILES	C(=O)(C1C(C[NH+]1CCC(C(=O)[O-])[NH2+]CCC(C(=O)[O-])O)O)[O-]
Canonical_SMILES	O[C@H](C(=O)O)CC[NH2+][C@H](C(=O)O)CC[N@@H+]1C[C@@H]([C@H]1C(=O)O)O
InChI	1/C12H20N2O8/c15-7(11(19)20)1-3-13-6(10(17)18)2-4-14-5-8(16)9(14)12(21)22/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)1-3-13-6(10(17)18)2-4-14-5-8(16)9(14)12(21)22/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:8,7,10,9,4,11,12,6,5,2,3,1,14,13,22,21,16,19,17,20,15,18/E:(17,18)(19,20)(21,22)/F:m/E:m/rA:41cCCCCCCCCCCCCN+N+OOOO-O-O-OOHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;;;s7;s8;s2s7;s3s8;s4s5s9;s10s11;d1;d2;d3;s1;s2;s3;s6;s12;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;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;;1.019,3.7448,0;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;1.005,.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;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;-.5,.0026,0;.519,3.7473,0;1.519,3.7422,0;.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;1.5292,5.7422,0;-.4394,-1.2478,0;2.2967,9.1713,0;1.505,.9922,0;.5292,5.7473,0;
Duplicates	ChEBI38159_p7;ChEBI58684_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38159_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38159_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38159_p7.sdf