CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI24109_p0 (7447)

Formula C₁₂H₂₄N₂O₇

MW 308.33

InChIKey BFSYFTQDGRDJNV-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 44

Rotat_Bonds 17

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 9

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -4.8

logP -2.1065

PSA 173.34

MR 71.9261

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -311.48544

PM7_Total_Energy_ev -4237.99848

PM7_Electronic_Energy_ev -27739.17567

PM7_Dipole_Debye 2.98312

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.673

PM7_LUMO_Energy_ev -0.316

PM7_COSMO_Area_square_ang 344.9

PM7_COSMO_Volue_cubic_ang 371.37

PM7_Electron_Affinity_ev 0.316

PM7_Ionization_Energy_ev 9.673

PM7_Energy_Gap_ev 9.357

PM7_Global_Hardness_ev 4.6785

PM7_Global_Softness_ev 0.21374372127818744

PM7_Chemical_Potential_ev -4.9945

PM7_Electronigativity_ev 4.9945

PM7_Back_Donation_Energy_ev -1.169625

PM7_Electrophilicity_ev 2.665921796515977

OPENEYE_Name (2~{S})-2-amino-6-[[(3~{S},4~{R},5~{R})-3,4,5,6-tetrahydroxy-2-oxo-hexyl]amino]hexanoic acid

SMILES C(=O)(CNCCCCC(C(=O)O)N)C(C(C(CO)O)O)O

Canonical_SMILES OC[C@H]([C@H]([C@@H](C(=O)CNCCCC[C@@H](C(=O)O)N)O)O)O

InChI 1/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/f/h20H

InChI_3D 1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/t7-,9+,10+,11+/m0/s1

AuxInfo 1/1/N:4,5,6,7,3,8,10,1,11,9,12,2,13,14,18,15,20,19,21,16,17/E:(20,21)/F:4,5,6,7,3,8,10,1,11,9,12,2,13,14,18,15,20,19,21,17,16/rA:45cCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;;s1;s2s6;s8;s9s11;s10;s3s7;d1;d2;s2;s8;s9;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s14;s17;s18;s19;s20;s21;/rC:;-6,-.7321,0;-.5,-.866,0;-4,-1.7321,0;-3,-1.7321,0;-5,-1.7321,0;-2,-1.7321,0;-2,3.4641,0;-.5,.866,0;-6,-1.7321,0;-1.5,2.5981,0;-1,1.7321,0;-7,-1.7321,0;-1,-1.7321,0;1,0,0;-6.866,-.2321,0;-5.134,-.2321,0;-2.5,4.3301,0;.366,1.366,0;-.634,3.0981,0;-1.866,1.2321,0;-.933,-.616,0;-.067,-1.116,0;-4,-1.2321,0;-4,-2.2321,0;-3,-2.2321,0;-3,-1.2321,0;-5,-1.2321,0;-5,-2.2321,0;-2,-2.2321,0;-2,-1.2321,0;-2.433,3.2141,0;-1.567,3.7141,0;-.933,.616,0;-6,-2.2321,0;-1.933,2.3481,0;-.567,1.9821,0;-7.25,-1.299,0;-7.25,-2.1651,0;-.75,-2.1651,0;-5.134,.2679,0;-3,4.3301,0;.799,1.116,0;-.634,3.5981,0;-1.866,.7321,0;

Duplicates ChEBI24109_p0;ChEBI61425_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024000-0000024249/ChEBI24109_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024000-0000024249/ChEBI24109_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024000-0000024249/ChEBI24109_p0.sdf

Formula	C₁₂H₂₄N₂O₇
MW	308.33
InChIKey	BFSYFTQDGRDJNV-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	44
Rotat_Bonds	17
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	9
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-4.8
logP	-2.1065
PSA	173.34
MR	71.9261
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-311.48544
PM7_Total_Energy_ev	-4237.99848
PM7_Electronic_Energy_ev	-27739.17567
PM7_Dipole_Debye	2.98312
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.673
PM7_LUMO_Energy_ev	-0.316
PM7_COSMO_Area_square_ang	344.9
PM7_COSMO_Volue_cubic_ang	371.37
PM7_Electron_Affinity_ev	0.316
PM7_Ionization_Energy_ev	9.673
PM7_Energy_Gap_ev	9.357
PM7_Global_Hardness_ev	4.6785
PM7_Global_Softness_ev	0.21374372127818744
PM7_Chemical_Potential_ev	-4.9945
PM7_Electronigativity_ev	4.9945
PM7_Back_Donation_Energy_ev	-1.169625
PM7_Electrophilicity_ev	2.665921796515977
OPENEYE_Name	(2~{S})-2-amino-6-[[(3~{S},4~{R},5~{R})-3,4,5,6-tetrahydroxy-2-oxo-hexyl]amino]hexanoic acid
SMILES	C(=O)(CNCCCCC(C(=O)O)N)C(C(C(CO)O)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@@H](C(=O)CNCCCC[C@@H](C(=O)O)N)O)O)O
InChI	1/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/f/h20H
InChI_3D	1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/t7-,9+,10+,11+/m0/s1
AuxInfo	1/1/N:4,5,6,7,3,8,10,1,11,9,12,2,13,14,18,15,20,19,21,16,17/E:(20,21)/F:4,5,6,7,3,8,10,1,11,9,12,2,13,14,18,15,20,19,21,17,16/rA:45cCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;;s1;s2s6;s8;s9s11;s10;s3s7;d1;d2;s2;s8;s9;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s14;s17;s18;s19;s20;s21;/rC:;-6,-.7321,0;-.5,-.866,0;-4,-1.7321,0;-3,-1.7321,0;-5,-1.7321,0;-2,-1.7321,0;-2,3.4641,0;-.5,.866,0;-6,-1.7321,0;-1.5,2.5981,0;-1,1.7321,0;-7,-1.7321,0;-1,-1.7321,0;1,0,0;-6.866,-.2321,0;-5.134,-.2321,0;-2.5,4.3301,0;.366,1.366,0;-.634,3.0981,0;-1.866,1.2321,0;-.933,-.616,0;-.067,-1.116,0;-4,-1.2321,0;-4,-2.2321,0;-3,-2.2321,0;-3,-1.2321,0;-5,-1.2321,0;-5,-2.2321,0;-2,-2.2321,0;-2,-1.2321,0;-2.433,3.2141,0;-1.567,3.7141,0;-.933,.616,0;-6,-2.2321,0;-1.933,2.3481,0;-.567,1.9821,0;-7.25,-1.299,0;-7.25,-2.1651,0;-.75,-2.1651,0;-5.134,.2679,0;-3,4.3301,0;.799,1.116,0;-.634,3.5981,0;-1.866,.7321,0;
Duplicates	ChEBI24109_p0;ChEBI61425_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024000-0000024249/ChEBI24109_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024000-0000024249/ChEBI24109_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024000-0000024249/ChEBI24109_p0.sdf