CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17279_p0 (6276)

Formula C₁₁H₁₈N₂O₇

MW 290.27

InChIKey GLXUWZBUPATPBR-RCPNDDNVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -5.32

logP 0.094

PSA 167.02

MR 66.0155

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -327.09101

PM7_Total_Energy_ev -4035.68176

PM7_Electronic_Energy_ev -25758.69151

PM7_Dipole_Debye 2.62012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.387

PM7_LUMO_Energy_ev 0.086

PM7_COSMO_Area_square_ang 312.72

PM7_COSMO_Volue_cubic_ang 340.98

PM7_Electron_Affinity_ev -0.086

PM7_Ionization_Energy_ev 10.387

PM7_Energy_Gap_ev 10.473

PM7_Global_Hardness_ev 5.2365

PM7_Global_Softness_ev 0.19096724911677648

PM7_Chemical_Potential_ev -5.1505

PM7_Electronigativity_ev 5.1505

PM7_Back_Donation_Energy_ev -1.309125

PM7_Electrophilicity_ev 2.532956196887234

OPENEYE_Name (2~{S},6~{S})-2-amino-6-(3-carboxypropanoylamino)heptanedioic acid

SMILES C(=O)(CCC(=O)O)NC(C(=O)O)CCCC(C(=O)O)N

Canonical_SMILES O=C(N[C@H](C(=O)O)CCC[C@@H](C(=O)O)N)CCC(=O)O

InChI 1/C11H18N2O7/c12-6(10(17)18)2-1-3-7(11(19)20)13-8(14)4-5-9(15)16/h6-7H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/f/h13,15,17,19H

InChI_3D 1S/C11H18N2O7/c12-6(10(17)18)2-1-3-7(11(19)20)13-8(14)4-5-9(15)16/h6-7H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t6-,7-/m0/s1

AuxInfo 1/1/N:7,8,9,5,6,10,11,1,2,3,4,12,13,14,15,18,16,19,17,20/E:(15,16)(17,18)(19,20)/F:7,8,9,5,6,10,11,1,2,3,4,12,13,14,18,15,19,16,20,17/rA:38cCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;;s7;s7;s3s8;s4s9;s10;s1s11;d1;d2;d3;d4;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s18;s19;s20;/rC:;-1.5,-2.5981,0;2.866,4.6962,0;-.866,2.2321,0;-.5,-.866,0;-1,-1.7321,0;1,3.4641,0;1.5,4.3301,0;.5,2.5981,0;2,5.1962,0;0,1.7321,0;2.5,6.0622,0;-.5,.866,0;1,0,0;-2.5,-2.5981,0;2.866,3.6962,0;-.866,3.2321,0;-1,-3.4641,0;3.7321,5.1962,0;-1.7321,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;1.433,3.2141,0;.567,3.7141,0;1.067,4.5801,0;1.933,4.0801,0;.933,2.3481,0;.067,2.8481,0;1.567,5.4462,0;.433,1.4821,0;2.25,6.4952,0;3,6.0622,0;-1,.866,0;-1.25,-3.8971,0;4.1651,4.9462,0;-2.1651,1.9821,0;

Duplicates ChEBI17279_p0;ChEBI165894_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17279_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17279_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17279_p0.sdf

Formula	C₁₁H₁₈N₂O₇
MW	290.27
InChIKey	GLXUWZBUPATPBR-RCPNDDNVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-5.32
logP	0.094
PSA	167.02
MR	66.0155
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-327.09101
PM7_Total_Energy_ev	-4035.68176
PM7_Electronic_Energy_ev	-25758.69151
PM7_Dipole_Debye	2.62012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.387
PM7_LUMO_Energy_ev	0.086
PM7_COSMO_Area_square_ang	312.72
PM7_COSMO_Volue_cubic_ang	340.98
PM7_Electron_Affinity_ev	-0.086
PM7_Ionization_Energy_ev	10.387
PM7_Energy_Gap_ev	10.473
PM7_Global_Hardness_ev	5.2365
PM7_Global_Softness_ev	0.19096724911677648
PM7_Chemical_Potential_ev	-5.1505
PM7_Electronigativity_ev	5.1505
PM7_Back_Donation_Energy_ev	-1.309125
PM7_Electrophilicity_ev	2.532956196887234
OPENEYE_Name	(2~{S},6~{S})-2-amino-6-(3-carboxypropanoylamino)heptanedioic acid
SMILES	C(=O)(CCC(=O)O)NC(C(=O)O)CCCC(C(=O)O)N
Canonical_SMILES	O=C(N[C@H](C(=O)O)CCC[C@@H](C(=O)O)N)CCC(=O)O
InChI	1/C11H18N2O7/c12-6(10(17)18)2-1-3-7(11(19)20)13-8(14)4-5-9(15)16/h6-7H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/f/h13,15,17,19H
InChI_3D	1S/C11H18N2O7/c12-6(10(17)18)2-1-3-7(11(19)20)13-8(14)4-5-9(15)16/h6-7H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t6-,7-/m0/s1
AuxInfo	1/1/N:7,8,9,5,6,10,11,1,2,3,4,12,13,14,15,18,16,19,17,20/E:(15,16)(17,18)(19,20)/F:7,8,9,5,6,10,11,1,2,3,4,12,13,14,18,15,19,16,20,17/rA:38cCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;;s7;s7;s3s8;s4s9;s10;s1s11;d1;d2;d3;d4;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s18;s19;s20;/rC:;-1.5,-2.5981,0;2.866,4.6962,0;-.866,2.2321,0;-.5,-.866,0;-1,-1.7321,0;1,3.4641,0;1.5,4.3301,0;.5,2.5981,0;2,5.1962,0;0,1.7321,0;2.5,6.0622,0;-.5,.866,0;1,0,0;-2.5,-2.5981,0;2.866,3.6962,0;-.866,3.2321,0;-1,-3.4641,0;3.7321,5.1962,0;-1.7321,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;1.433,3.2141,0;.567,3.7141,0;1.067,4.5801,0;1.933,4.0801,0;.933,2.3481,0;.067,2.8481,0;1.567,5.4462,0;.433,1.4821,0;2.25,6.4952,0;3,6.0622,0;-1,.866,0;-1.25,-3.8971,0;4.1651,4.9462,0;-2.1651,1.9821,0;
Duplicates	ChEBI17279_p0;ChEBI165894_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17279_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17279_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17279_p0.sdf