CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181938_s0_p0 (97278)

Formula C₁₁H₁₈N₂O₈

MW 306.27

InChIKey FFFKYGCGRTUBJH-RCPNDDNVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 10

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -5.92

logP -0.9336

PSA 187.25

MR 67.2153

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -371.67107

PM7_Total_Energy_ev -4330.84256

PM7_Electronic_Energy_ev -30625.44075

PM7_Dipole_Debye 5.80711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.867

PM7_LUMO_Energy_ev 0.009

PM7_COSMO_Area_square_ang 284.83

PM7_COSMO_Volue_cubic_ang 346.72

PM7_Electron_Affinity_ev -0.009

PM7_Ionization_Energy_ev 9.867

PM7_Energy_Gap_ev 9.876

PM7_Global_Hardness_ev 4.938

PM7_Global_Softness_ev 0.2025111381125962

PM7_Chemical_Potential_ev -4.929

PM7_Electronigativity_ev 4.929

PM7_Back_Donation_Energy_ev -1.2345

PM7_Electrophilicity_ev 2.4600082017010934

OPENEYE_Name (2~{S})-2-[2-[[(4~{R})-4-amino-4-carboxy-butyl]amino]-2-oxo-ethyl]-2-hydroxy-butanedioic acid

SMILES C(=O)(CC(C(=O)O)(CC(=O)O)O)NCCCC(C(=O)O)N

Canonical_SMILES O=C(C[C@@](C(=O)O)(CC(=O)O)O)NCCC[C@H](C(=O)O)N

InChI 1/C11H18N2O8/c12-6(9(17)18)2-1-3-13-7(14)4-11(21,10(19)20)5-8(15)16/h6,21H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/f/h13,15,17,19H

InChI_3D 1S/C11H18N2O8/c12-6(9(17)18)2-1-3-13-7(14)4-11(21,10(19)20)5-8(15)16/h6,21H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t6-,11+/m1/s1

AuxInfo 1/1/N:7,8,9,5,6,10,1,2,3,4,11,12,13,14,15,18,16,19,17,20,21/E:(15,16)(17,18)(19,20)/F:7,8,9,5,6,10,1,2,3,4,11,12,13,14,18,15,19,16,20,17,21/rA:39cCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;;s7;s7;s3s8;s4s5s6;s10;s1s9;d1;d2;d3;d4;s2;s3;s4;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s12;s13;s18;s19;s20;s21;/rC:;-2,-3.4641,0;.634,4.8301,0;-1.866,-1.2321,0;-.5,-.866,0;-1.5,-2.5981,0;.5,2.5981,0;1,3.4641,0;0,1.7321,0;1.5,4.3301,0;-1,-1.7321,0;2,5.1962,0;-.5,.866,0;1,0,0;-3,-3.4641,0;.634,5.8301,0;-1.866,-.2321,0;-1.5,-4.3301,0;-.2321,4.3301,0;-2.7321,-1.7321,0;-.134,-2.2321,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;.933,2.3481,0;.067,2.8481,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;1.933,4.0801,0;1.75,5.6292,0;2.5,5.1962,0;-1,.866,0;-1.75,-4.7631,0;-.6651,4.5801,0;-3.1651,-1.4821,0;.299,-1.9821,0;

Duplicates ChEBI181938_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181938_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181938_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181938_s0_p0.sdf

Formula	C₁₁H₁₈N₂O₈
MW	306.27
InChIKey	FFFKYGCGRTUBJH-RCPNDDNVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	10
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-5.92
logP	-0.9336
PSA	187.25
MR	67.2153
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-371.67107
PM7_Total_Energy_ev	-4330.84256
PM7_Electronic_Energy_ev	-30625.44075
PM7_Dipole_Debye	5.80711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.867
PM7_LUMO_Energy_ev	0.009
PM7_COSMO_Area_square_ang	284.83
PM7_COSMO_Volue_cubic_ang	346.72
PM7_Electron_Affinity_ev	-0.009
PM7_Ionization_Energy_ev	9.867
PM7_Energy_Gap_ev	9.876
PM7_Global_Hardness_ev	4.938
PM7_Global_Softness_ev	0.2025111381125962
PM7_Chemical_Potential_ev	-4.929
PM7_Electronigativity_ev	4.929
PM7_Back_Donation_Energy_ev	-1.2345
PM7_Electrophilicity_ev	2.4600082017010934
OPENEYE_Name	(2~{S})-2-[2-[[(4~{R})-4-amino-4-carboxy-butyl]amino]-2-oxo-ethyl]-2-hydroxy-butanedioic acid
SMILES	C(=O)(CC(C(=O)O)(CC(=O)O)O)NCCCC(C(=O)O)N
Canonical_SMILES	O=C(C[C@@](C(=O)O)(CC(=O)O)O)NCCC[C@H](C(=O)O)N
InChI	1/C11H18N2O8/c12-6(9(17)18)2-1-3-13-7(14)4-11(21,10(19)20)5-8(15)16/h6,21H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/f/h13,15,17,19H
InChI_3D	1S/C11H18N2O8/c12-6(9(17)18)2-1-3-13-7(14)4-11(21,10(19)20)5-8(15)16/h6,21H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t6-,11+/m1/s1
AuxInfo	1/1/N:7,8,9,5,6,10,1,2,3,4,11,12,13,14,15,18,16,19,17,20,21/E:(15,16)(17,18)(19,20)/F:7,8,9,5,6,10,1,2,3,4,11,12,13,14,18,15,19,16,20,17,21/rA:39cCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;;s7;s7;s3s8;s4s5s6;s10;s1s9;d1;d2;d3;d4;s2;s3;s4;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s12;s13;s18;s19;s20;s21;/rC:;-2,-3.4641,0;.634,4.8301,0;-1.866,-1.2321,0;-.5,-.866,0;-1.5,-2.5981,0;.5,2.5981,0;1,3.4641,0;0,1.7321,0;1.5,4.3301,0;-1,-1.7321,0;2,5.1962,0;-.5,.866,0;1,0,0;-3,-3.4641,0;.634,5.8301,0;-1.866,-.2321,0;-1.5,-4.3301,0;-.2321,4.3301,0;-2.7321,-1.7321,0;-.134,-2.2321,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;.933,2.3481,0;.067,2.8481,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;1.933,4.0801,0;1.75,5.6292,0;2.5,5.1962,0;-1,.866,0;-1.75,-4.7631,0;-.6651,4.5801,0;-3.1651,-1.4821,0;.299,-1.9821,0;
Duplicates	ChEBI181938_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181938_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181938_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181938_s0_p0.sdf