CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38159_p0 (12269)

Formula C₁₂H₂₀N₂O₈

MW 320.3

InChIKey UQYFTKWTXJZWBK-KVDFDCKENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 10

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -8.09

logP -2.2866

PSA 167.63

MR 74.9357

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -307.79451

PM7_Total_Energy_ev -4478.09982

PM7_Electronic_Energy_ev -29713.76002

PM7_Dipole_Debye 4.65108

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.749

PM7_LUMO_Energy_ev 0.406

PM7_COSMO_Area_square_ang 342.7

PM7_COSMO_Volue_cubic_ang 373.01

PM7_Electron_Affinity_ev -0.406

PM7_Ionization_Energy_ev 9.749

PM7_Energy_Gap_ev 10.155

PM7_Global_Hardness_ev 5.0775

PM7_Global_Softness_ev 0.19694731659281142

PM7_Chemical_Potential_ev -4.6715

PM7_Electronigativity_ev 4.6715

PM7_Back_Donation_Energy_ev -1.269375

PM7_Electrophilicity_ev 2.1489820039389462

OPENEYE_Name (1~{R},2~{S},3~{S})-1-[(3~{S})-3-carboxy-3-[[(3~{S})-3-carboxy-3-hydroxy-propyl]amino]propyl]-3-hydroxy-azetidine-2-carboxylic acid

SMILES C(=O)(C1C(CN1CCC(C(=O)O)NCCC(C(=O)O)O)O)O

Canonical_SMILES O[C@H](C(=O)O)CCN[C@H](C(=O)O)CCN1C[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)/f/h17,19,21H

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)/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:8,7,10,9,4,11,12,6,5,2,3,1,14,13,22,21,19,16,20,17,18,15/rA:42cCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHH/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;s18;s19;s20;s21;s22;/rC:1.9999,-.0102,0;4.3736,2.9222,0;3.3653,8.2053,0;.0051,.9999,0;.9999,-.0051,0;;2.9594,2.9294,0;3.8731,6.2708,0;2.2487,2.2259,0;4.127,5.3036,0;3.6701,3.6329,0;3.6192,7.2381,0;1.005,.9948,0;4.3808,4.3364,0;2.5043,.8533,0;5.3409,3.1761,0;4.076,8.9088,0;2.4955,-.8788,0;4.1099,1.9576,0;2.4007,8.4691,0;-.0051,-1,0;4.5864,7.492,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;-.5,.0026,0;3.3112,2.574,0;2.6077,3.2848,0;3.3894,6.1439,0;4.3567,6.3978,0;2.6005,1.8706,0;1.897,2.5813,0;3.6433,5.1767,0;4.6106,5.4306,0;3.3184,3.9882,0;3.1356,7.1111,0;4.8631,4.2045,0;2.2433,-1.3105,0;4.4616,1.6022,0;2.2738,8.9527,0;-.4394,-1.2478,0;4.7183,7.9743,0;

Duplicates ChEBI38159_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38159_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38159_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38159_p0.sdf

Formula	C₁₂H₂₀N₂O₈
MW	320.3
InChIKey	UQYFTKWTXJZWBK-KVDFDCKENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	10
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-8.09
logP	-2.2866
PSA	167.63
MR	74.9357
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-307.79451
PM7_Total_Energy_ev	-4478.09982
PM7_Electronic_Energy_ev	-29713.76002
PM7_Dipole_Debye	4.65108
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.749
PM7_LUMO_Energy_ev	0.406
PM7_COSMO_Area_square_ang	342.7
PM7_COSMO_Volue_cubic_ang	373.01
PM7_Electron_Affinity_ev	-0.406
PM7_Ionization_Energy_ev	9.749
PM7_Energy_Gap_ev	10.155
PM7_Global_Hardness_ev	5.0775
PM7_Global_Softness_ev	0.19694731659281142
PM7_Chemical_Potential_ev	-4.6715
PM7_Electronigativity_ev	4.6715
PM7_Back_Donation_Energy_ev	-1.269375
PM7_Electrophilicity_ev	2.1489820039389462
OPENEYE_Name	(1~{R},2~{S},3~{S})-1-[(3~{S})-3-carboxy-3-[[(3~{S})-3-carboxy-3-hydroxy-propyl]amino]propyl]-3-hydroxy-azetidine-2-carboxylic acid
SMILES	C(=O)(C1C(CN1CCC(C(=O)O)NCCC(C(=O)O)O)O)O
Canonical_SMILES	O[C@H](C(=O)O)CCN[C@H](C(=O)O)CCN1C[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)/f/h17,19,21H
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)/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:8,7,10,9,4,11,12,6,5,2,3,1,14,13,22,21,19,16,20,17,18,15/rA:42cCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHH/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;s18;s19;s20;s21;s22;/rC:1.9999,-.0102,0;4.3736,2.9222,0;3.3653,8.2053,0;.0051,.9999,0;.9999,-.0051,0;;2.9594,2.9294,0;3.8731,6.2708,0;2.2487,2.2259,0;4.127,5.3036,0;3.6701,3.6329,0;3.6192,7.2381,0;1.005,.9948,0;4.3808,4.3364,0;2.5043,.8533,0;5.3409,3.1761,0;4.076,8.9088,0;2.4955,-.8788,0;4.1099,1.9576,0;2.4007,8.4691,0;-.0051,-1,0;4.5864,7.492,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;-.5,.0026,0;3.3112,2.574,0;2.6077,3.2848,0;3.3894,6.1439,0;4.3567,6.3978,0;2.6005,1.8706,0;1.897,2.5813,0;3.6433,5.1767,0;4.6106,5.4306,0;3.3184,3.9882,0;3.1356,7.1111,0;4.8631,4.2045,0;2.2433,-1.3105,0;4.4616,1.6022,0;2.2738,8.9527,0;-.4394,-1.2478,0;4.7183,7.9743,0;
Duplicates	ChEBI38159_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38159_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38159_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38159_p0.sdf