CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101860 (1998)

Formula C₁₀H₁₈N₂O₅

MW 246.26

InChIKey XAPAQHHMDMREJH-ADFHRSONNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.88

logP 1.1839

PSA 115.73

MR 59.958

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.91324

PM7_Total_Energy_ev -3322.1398

PM7_Electronic_Energy_ev -21778.57162

PM7_Dipole_Debye 2.7939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.53

PM7_LUMO_Energy_ev 0.302

PM7_COSMO_Area_square_ang 259.25

PM7_COSMO_Volue_cubic_ang 303.14

PM7_Electron_Affinity_ev -0.302

PM7_Ionization_Energy_ev 9.53

PM7_Energy_Gap_ev 9.832

PM7_Global_Hardness_ev 4.916

PM7_Global_Softness_ev 0.20341741253051263

PM7_Chemical_Potential_ev -4.614

PM7_Electronigativity_ev 4.614

PM7_Back_Donation_Energy_ev -1.229

PM7_Electrophilicity_ev 2.1652762408462163

OPENEYE_Name (2~{S})-2-(~{tert}-butylcarbamoylamino)pentanedioic acid

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

Canonical_SMILES OC(=O)CC[C@@H](C(=O)O)NC(=O)NC(C)(C)C

InChI 1/C10H18N2O5/c1-10(2,3)12-9(17)11-6(8(15)16)4-5-7(13)14/h6H,4-5H2,1-3H3,(H,13,14)(H,15,16)(H2,11,12,17)/f/h11-13,15H

InChI_3D 1S/C10H18N2O5/c1-10(2,3)12-9(17)11-6(8(15)16)4-5-7(13)14/h6H,4-5H2,1-3H3,(H,13,14)(H,15,16)(H2,11,12,17)/t6-/m0/s1

AuxInfo 1/1/N:4,5,6,8,7,9,1,2,3,10,11,12,13,16,14,17,15/E:(1,2,3)(13,14)(15,16)/F:4,5,6,8,7,9,1,2,3,10,11,12,16,13,17,14,15/E:(1,2,3)/rA:35cCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s2s8;s4s5s6;s3s9;s3s10;d1;d2;d3;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s11;s12;s16;s17;/rC:;-2,-3.4641,0;.2321,-2.5981,0;2.8301,-2.0981,0;1.4641,-1.7321,0;2.4641,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1.9641,-2.5981,0;-.634,-3.0981,0;1.0981,-3.0981,0;1,0,0;-1.5,-4.3301,0;.2321,-1.5981,0;-.5,.866,0;-3,-3.4641,0;2.5801,-1.6651,0;3.0801,-2.5311,0;3.2631,-1.8481,0;1.8971,-1.4821,0;1.0311,-1.9821,0;1.2141,-1.299,0;2.0311,-3.7141,0;2.8971,-3.2141,0;2.7141,-3.8971,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-.634,-3.5981,0;1.0981,-3.5981,0;-.25,1.299,0;-3.25,-3.8971,0;

Duplicates CHEMBL101860

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101860.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101860.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101860.sdf

Formula	C₁₀H₁₈N₂O₅
MW	246.26
InChIKey	XAPAQHHMDMREJH-ADFHRSONNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.88
logP	1.1839
PSA	115.73
MR	59.958
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.91324
PM7_Total_Energy_ev	-3322.1398
PM7_Electronic_Energy_ev	-21778.57162
PM7_Dipole_Debye	2.7939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.53
PM7_LUMO_Energy_ev	0.302
PM7_COSMO_Area_square_ang	259.25
PM7_COSMO_Volue_cubic_ang	303.14
PM7_Electron_Affinity_ev	-0.302
PM7_Ionization_Energy_ev	9.53
PM7_Energy_Gap_ev	9.832
PM7_Global_Hardness_ev	4.916
PM7_Global_Softness_ev	0.20341741253051263
PM7_Chemical_Potential_ev	-4.614
PM7_Electronigativity_ev	4.614
PM7_Back_Donation_Energy_ev	-1.229
PM7_Electrophilicity_ev	2.1652762408462163
OPENEYE_Name	(2~{S})-2-(~{tert}-butylcarbamoylamino)pentanedioic acid
SMILES	C(=O)(CCC(C(=O)O)NC(=O)NC(C)(C)C)O
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)NC(=O)NC(C)(C)C
InChI	1/C10H18N2O5/c1-10(2,3)12-9(17)11-6(8(15)16)4-5-7(13)14/h6H,4-5H2,1-3H3,(H,13,14)(H,15,16)(H2,11,12,17)/f/h11-13,15H
InChI_3D	1S/C10H18N2O5/c1-10(2,3)12-9(17)11-6(8(15)16)4-5-7(13)14/h6H,4-5H2,1-3H3,(H,13,14)(H,15,16)(H2,11,12,17)/t6-/m0/s1
AuxInfo	1/1/N:4,5,6,8,7,9,1,2,3,10,11,12,13,16,14,17,15/E:(1,2,3)(13,14)(15,16)/F:4,5,6,8,7,9,1,2,3,10,11,12,16,13,17,14,15/E:(1,2,3)/rA:35cCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s2s8;s4s5s6;s3s9;s3s10;d1;d2;d3;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s11;s12;s16;s17;/rC:;-2,-3.4641,0;.2321,-2.5981,0;2.8301,-2.0981,0;1.4641,-1.7321,0;2.4641,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1.9641,-2.5981,0;-.634,-3.0981,0;1.0981,-3.0981,0;1,0,0;-1.5,-4.3301,0;.2321,-1.5981,0;-.5,.866,0;-3,-3.4641,0;2.5801,-1.6651,0;3.0801,-2.5311,0;3.2631,-1.8481,0;1.8971,-1.4821,0;1.0311,-1.9821,0;1.2141,-1.299,0;2.0311,-3.7141,0;2.8971,-3.2141,0;2.7141,-3.8971,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-.634,-3.5981,0;1.0981,-3.5981,0;-.25,1.299,0;-3.25,-3.8971,0;
Duplicates	CHEMBL101860
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101860.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101860.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101860.sdf