CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190702_p0 (2532951)

Formula C₉H₁₇NO₄

MW 203.24

InChIKey UXUXKAFWWBQGQN-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.26

logP 0.6392

PSA 75.63

MR 51.2355

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.32514

PM7_Total_Energy_ev -2703.02621

PM7_Electronic_Energy_ev -15672.75222

PM7_Dipole_Debye 2.9769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.374

PM7_LUMO_Energy_ev 0.744

PM7_COSMO_Area_square_ang 247.02

PM7_COSMO_Volue_cubic_ang 259.74

PM7_Electron_Affinity_ev -0.744

PM7_Ionization_Energy_ev 9.374

PM7_Energy_Gap_ev 10.118

PM7_Global_Hardness_ev 5.059

PM7_Global_Softness_ev 0.19766752322593398

PM7_Chemical_Potential_ev -4.315

PM7_Electronigativity_ev 4.315

PM7_Back_Donation_Energy_ev -1.26475

PM7_Electrophilicity_ev 1.8402080450681952

OPENEYE_Name 3-[[(1~{R})-1-methoxycarbonyl-2-methyl-propyl]amino]propanoic acid

SMILES C(=O)(CCNC(C(=O)OC)C(C)C)O

Canonical_SMILES COC(=O)[C@@H](C(C)C)NCCC(=O)O

InChI 1/C9H17NO4/c1-6(2)8(9(13)14-3)10-5-4-7(11)12/h6,8,10H,4-5H2,1-3H3,(H,11,12)/f/h11H

InChI_3D 1S/C9H17NO4/c1-6(2)8(9(13)14-3)10-5-4-7(11)12/h6,8,10H,4-5H2,1-3H3,(H,11,12)/t8-/m1/s1

AuxInfo 1/1/N:3,4,5,6,7,9,1,8,2,10,11,13,12,14/E:(1,2)(11,12)/F:3,4,5,6,7,9,1,8,2,10,13,11,12,14/E:(1,2)/rA:31cCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2;s3s4s8;s7s8;d1;d2;s1;s2s5;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s9;s10;s13;/rC:;-1.866,-3.9641,0;.366,-3.8301,0;.7321,-2.4641,0;-2.7321,-5.4641,0;-.5,-.866,0;-1,-1.7321,0;-1,-3.4641,0;-.134,-2.9641,0;-1.5,-2.5981,0;1,0,0;-2.7321,-3.4641,0;-.5,.866,0;-1.866,-4.9641,0;-.067,-4.0801,0;.799,-3.5801,0;.616,-4.2631,0;.9821,-2.8971,0;.4821,-2.0311,0;1.1651,-2.2141,0;-2.4821,-5.8971,0;-2.9821,-5.0311,0;-3.1651,-5.7141,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.75,-3.8971,0;-.384,-2.5311,0;-2,-2.5981,0;-.25,1.299,0;

Duplicates CHEMBL5190702_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190702_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190702_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190702_p0.sdf

Formula	C₉H₁₇NO₄
MW	203.24
InChIKey	UXUXKAFWWBQGQN-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.26
logP	0.6392
PSA	75.63
MR	51.2355
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.32514
PM7_Total_Energy_ev	-2703.02621
PM7_Electronic_Energy_ev	-15672.75222
PM7_Dipole_Debye	2.9769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.374
PM7_LUMO_Energy_ev	0.744
PM7_COSMO_Area_square_ang	247.02
PM7_COSMO_Volue_cubic_ang	259.74
PM7_Electron_Affinity_ev	-0.744
PM7_Ionization_Energy_ev	9.374
PM7_Energy_Gap_ev	10.118
PM7_Global_Hardness_ev	5.059
PM7_Global_Softness_ev	0.19766752322593398
PM7_Chemical_Potential_ev	-4.315
PM7_Electronigativity_ev	4.315
PM7_Back_Donation_Energy_ev	-1.26475
PM7_Electrophilicity_ev	1.8402080450681952
OPENEYE_Name	3-[[(1~{R})-1-methoxycarbonyl-2-methyl-propyl]amino]propanoic acid
SMILES	C(=O)(CCNC(C(=O)OC)C(C)C)O
Canonical_SMILES	COC(=O)[C@@H](C(C)C)NCCC(=O)O
InChI	1/C9H17NO4/c1-6(2)8(9(13)14-3)10-5-4-7(11)12/h6,8,10H,4-5H2,1-3H3,(H,11,12)/f/h11H
InChI_3D	1S/C9H17NO4/c1-6(2)8(9(13)14-3)10-5-4-7(11)12/h6,8,10H,4-5H2,1-3H3,(H,11,12)/t8-/m1/s1
AuxInfo	1/1/N:3,4,5,6,7,9,1,8,2,10,11,13,12,14/E:(1,2)(11,12)/F:3,4,5,6,7,9,1,8,2,10,13,11,12,14/E:(1,2)/rA:31cCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2;s3s4s8;s7s8;d1;d2;s1;s2s5;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s9;s10;s13;/rC:;-1.866,-3.9641,0;.366,-3.8301,0;.7321,-2.4641,0;-2.7321,-5.4641,0;-.5,-.866,0;-1,-1.7321,0;-1,-3.4641,0;-.134,-2.9641,0;-1.5,-2.5981,0;1,0,0;-2.7321,-3.4641,0;-.5,.866,0;-1.866,-4.9641,0;-.067,-4.0801,0;.799,-3.5801,0;.616,-4.2631,0;.9821,-2.8971,0;.4821,-2.0311,0;1.1651,-2.2141,0;-2.4821,-5.8971,0;-2.9821,-5.0311,0;-3.1651,-5.7141,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.75,-3.8971,0;-.384,-2.5311,0;-2,-2.5981,0;-.25,1.299,0;
Duplicates	CHEMBL5190702_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190702_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190702_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190702_p0.sdf