CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19274_p0 (7098)

Formula C₁₂H₂₀N₂O₇

MW 304.3

InChIKey CUZKLRTTYZOCSD-HHCUJAEKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -7.42

logP -1.2574

PSA 147.4

MR 73.7739

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -268.32007

PM7_Total_Energy_ev -4182.89105

PM7_Electronic_Energy_ev -27523.95895

PM7_Dipole_Debye 4.55801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.695

PM7_LUMO_Energy_ev 0.445

PM7_COSMO_Area_square_ang 331.45

PM7_COSMO_Volue_cubic_ang 360.1

PM7_Electron_Affinity_ev -0.445

PM7_Ionization_Energy_ev 9.695

PM7_Energy_Gap_ev 10.14

PM7_Global_Hardness_ev 5.07

PM7_Global_Softness_ev 0.19723865877712032

PM7_Chemical_Potential_ev -4.625

PM7_Electronigativity_ev 4.625

PM7_Back_Donation_Energy_ev -1.2675

PM7_Electrophilicity_ev 2.1095290927021697

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

SMILES C(=O)(C1CCN1CCC(C(=O)O)NCCC(C(=O)O)O)O

Canonical_SMILES O[C@H](C(=O)O)CCN[C@H](C(=O)O)CCN1CC[C@H]1C(=O)O

InChI 1/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/f/h16,18,20H

InChI_3D 1S/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1

AuxInfo 1/1/N:8,7,4,10,9,5,11,6,12,2,1,3,14,13,21,16,19,15,18,17,20/E:(16,17)(18,19)(20,21)/F:8,7,4,10,9,5,11,6,12,2,1,3,14,13,21,19,16,18,15,20,17/rA:41cCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;;;s7;s8;s2s7;s3s8;s5s6s9;s10s11;d1;d2;d3;s1;s2;s3;s12;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s18;s19;s20;s21;/rC:.9948,-1.0051,0;3.8406,2.3946,0;2.8323,7.6777,0;;.0051,.9999,0;.9999,-.0051,0;2.4264,2.4018,0;3.34,5.7432,0;1.7157,1.6983,0;3.5939,4.776,0;3.1371,3.1053,0;3.0861,6.7105,0;1.005,.9948,0;3.8478,3.8088,0;.1262,-1.5007,0;4.8078,2.6485,0;3.543,8.3812,0;1.8583,-1.5095,0;3.5769,1.43,0;1.8677,7.9414,0;4.0534,6.9644,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;2.7782,2.0464,0;2.0747,2.7571,0;2.8564,5.6163,0;3.8237,5.8702,0;2.0674,1.3429,0;1.364,2.0536,0;3.1103,4.6491,0;4.0775,4.9029,0;2.7854,3.4606,0;2.6025,6.5835,0;4.3301,3.6769,0;2.2925,-1.2617,0;3.9286,1.0746,0;1.7407,8.4251,0;4.1853,7.4466,0;

Duplicates ChEBI19274_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19274_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19274_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19274_p0.sdf

Formula	C₁₂H₂₀N₂O₇
MW	304.3
InChIKey	CUZKLRTTYZOCSD-HHCUJAEKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-7.42
logP	-1.2574
PSA	147.4
MR	73.7739
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-268.32007
PM7_Total_Energy_ev	-4182.89105
PM7_Electronic_Energy_ev	-27523.95895
PM7_Dipole_Debye	4.55801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.695
PM7_LUMO_Energy_ev	0.445
PM7_COSMO_Area_square_ang	331.45
PM7_COSMO_Volue_cubic_ang	360.1
PM7_Electron_Affinity_ev	-0.445
PM7_Ionization_Energy_ev	9.695
PM7_Energy_Gap_ev	10.14
PM7_Global_Hardness_ev	5.07
PM7_Global_Softness_ev	0.19723865877712032
PM7_Chemical_Potential_ev	-4.625
PM7_Electronigativity_ev	4.625
PM7_Back_Donation_Energy_ev	-1.2675
PM7_Electrophilicity_ev	2.1095290927021697
OPENEYE_Name	(1~{S},2~{S})-1-[(3~{S})-3-carboxy-3-[[(3~{S})-3-carboxy-3-hydroxy-propyl]amino]propyl]azetidine-2-carboxylic acid
SMILES	C(=O)(C1CCN1CCC(C(=O)O)NCCC(C(=O)O)O)O
Canonical_SMILES	O[C@H](C(=O)O)CCN[C@H](C(=O)O)CCN1CC[C@H]1C(=O)O
InChI	1/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/f/h16,18,20H
InChI_3D	1S/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1
AuxInfo	1/1/N:8,7,4,10,9,5,11,6,12,2,1,3,14,13,21,16,19,15,18,17,20/E:(16,17)(18,19)(20,21)/F:8,7,4,10,9,5,11,6,12,2,1,3,14,13,21,19,16,18,15,20,17/rA:41cCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;;;s7;s8;s2s7;s3s8;s5s6s9;s10s11;d1;d2;d3;s1;s2;s3;s12;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s18;s19;s20;s21;/rC:.9948,-1.0051,0;3.8406,2.3946,0;2.8323,7.6777,0;;.0051,.9999,0;.9999,-.0051,0;2.4264,2.4018,0;3.34,5.7432,0;1.7157,1.6983,0;3.5939,4.776,0;3.1371,3.1053,0;3.0861,6.7105,0;1.005,.9948,0;3.8478,3.8088,0;.1262,-1.5007,0;4.8078,2.6485,0;3.543,8.3812,0;1.8583,-1.5095,0;3.5769,1.43,0;1.8677,7.9414,0;4.0534,6.9644,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;2.7782,2.0464,0;2.0747,2.7571,0;2.8564,5.6163,0;3.8237,5.8702,0;2.0674,1.3429,0;1.364,2.0536,0;3.1103,4.6491,0;4.0775,4.9029,0;2.7854,3.4606,0;2.6025,6.5835,0;4.3301,3.6769,0;2.2925,-1.2617,0;3.9286,1.0746,0;1.7407,8.4251,0;4.1853,7.4466,0;
Duplicates	ChEBI19274_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19274_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19274_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19274_p0.sdf