CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI25426_p0 (7489)

Formula C₁₂H₂₀N₂O₈

MW 320.3

InChIKey GJRGEVKCJPPZIT-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 -313.19395

PM7_Total_Energy_ev -4478.23444

PM7_Electronic_Energy_ev -31293.91924

PM7_Dipole_Debye 2.56397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.899

PM7_LUMO_Energy_ev 0.172

PM7_COSMO_Area_square_ang 325.44

PM7_COSMO_Volue_cubic_ang 368.95

PM7_Electron_Affinity_ev -0.172

PM7_Ionization_Energy_ev 9.899

PM7_Energy_Gap_ev 10.071

PM7_Global_Hardness_ev 5.0355

PM7_Global_Softness_ev 0.1985900109224506

PM7_Chemical_Potential_ev -4.8635

PM7_Electronigativity_ev 4.8635

PM7_Back_Donation_Energy_ev -1.258875

PM7_Electrophilicity_ev 2.348687543441565

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

SMILES C(=O)(C1CCN1CC(C(C(=O)O)NCCC(C(=O)O)O)O)O

Canonical_SMILES O[C@H](C(=O)O)CCN[C@@H]([C@H](CN1CC[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)/f/h17,19,21H

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)/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:7,4,9,5,8,6,11,12,10,1,3,2,14,13,21,22,18,15,20,17,19,16/rA:42cCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHH/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;s18;s19;s20;s21;s22;/rC:.9948,-1.0051,0;3.8478,3.8088,0;-1.4353,2.8004,0;;.0051,.9999,0;.9999,-.0051,0;.4992,3.3082,0;1.7157,1.6983,0;1.4664,3.5621,0;3.1371,3.1053,0;-.4681,3.0543,0;2.4264,2.4018,0;1.005,.9948,0;2.4336,3.816,0;.1262,-1.5007,0;3.5939,4.776,0;-2.1388,3.5111,0;1.8583,-1.5095,0;4.8124,3.545,0;-1.6991,1.8358,0;-.722,4.0215,0;3.1299,1.6911,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.6261,2.8246,0;.3722,3.7918,0;2.0674,1.3429,0;1.364,2.0536,0;1.5933,3.0785,0;1.3394,4.0457,0;3.4889,2.7499,0;-.3411,2.5707,0;2.0747,2.7571,0;2.5655,4.2983,0;2.2925,-1.2617,0;5.1678,3.8968,0;-2.1827,1.7089,0;-1.2043,4.1534,0;3.6135,1.818,0;

Duplicates ChEBI25426_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25426_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25426_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25426_p0.sdf

Formula	C₁₂H₂₀N₂O₈
MW	320.3
InChIKey	GJRGEVKCJPPZIT-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	-313.19395
PM7_Total_Energy_ev	-4478.23444
PM7_Electronic_Energy_ev	-31293.91924
PM7_Dipole_Debye	2.56397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.899
PM7_LUMO_Energy_ev	0.172
PM7_COSMO_Area_square_ang	325.44
PM7_COSMO_Volue_cubic_ang	368.95
PM7_Electron_Affinity_ev	-0.172
PM7_Ionization_Energy_ev	9.899
PM7_Energy_Gap_ev	10.071
PM7_Global_Hardness_ev	5.0355
PM7_Global_Softness_ev	0.1985900109224506
PM7_Chemical_Potential_ev	-4.8635
PM7_Electronigativity_ev	4.8635
PM7_Back_Donation_Energy_ev	-1.258875
PM7_Electrophilicity_ev	2.348687543441565
OPENEYE_Name	(1~{S},2~{S})-1-[(2~{S},3~{S})-3-carboxy-3-[[(3~{S})-3-carboxy-3-hydroxy-propyl]amino]-2-hydroxy-propyl]azetidine-2-carboxylic acid
SMILES	C(=O)(C1CCN1CC(C(C(=O)O)NCCC(C(=O)O)O)O)O
Canonical_SMILES	O[C@H](C(=O)O)CCN[C@@H]([C@H](CN1CC[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)/f/h17,19,21H
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)/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:7,4,9,5,8,6,11,12,10,1,3,2,14,13,21,22,18,15,20,17,19,16/rA:42cCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHH/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;s18;s19;s20;s21;s22;/rC:.9948,-1.0051,0;3.8478,3.8088,0;-1.4353,2.8004,0;;.0051,.9999,0;.9999,-.0051,0;.4992,3.3082,0;1.7157,1.6983,0;1.4664,3.5621,0;3.1371,3.1053,0;-.4681,3.0543,0;2.4264,2.4018,0;1.005,.9948,0;2.4336,3.816,0;.1262,-1.5007,0;3.5939,4.776,0;-2.1388,3.5111,0;1.8583,-1.5095,0;4.8124,3.545,0;-1.6991,1.8358,0;-.722,4.0215,0;3.1299,1.6911,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.6261,2.8246,0;.3722,3.7918,0;2.0674,1.3429,0;1.364,2.0536,0;1.5933,3.0785,0;1.3394,4.0457,0;3.4889,2.7499,0;-.3411,2.5707,0;2.0747,2.7571,0;2.5655,4.2983,0;2.2925,-1.2617,0;5.1678,3.8968,0;-2.1827,1.7089,0;-1.2043,4.1534,0;3.6135,1.818,0;
Duplicates	ChEBI25426_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25426_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25426_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25426_p0.sdf