CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184240_p0 (98970)

Formula C₉H₁₇NO₄

MW 203.24

InChIKey AZMOQIQEIZNEFH-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.07

logP 1.2221

PSA 89.62

MR 51.1412

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.79882

PM7_Total_Energy_ev -2703.55306

PM7_Electronic_Energy_ev -15325.239

PM7_Dipole_Debye 2.50087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.329

PM7_LUMO_Energy_ev 0.472

PM7_COSMO_Area_square_ang 252.16

PM7_COSMO_Volue_cubic_ang 258.87

PM7_Electron_Affinity_ev -0.472

PM7_Ionization_Energy_ev 10.329

PM7_Energy_Gap_ev 10.801

PM7_Global_Hardness_ev 5.4005

PM7_Global_Softness_ev 0.18516803999629664

PM7_Chemical_Potential_ev -4.9285

PM7_Electronigativity_ev 4.9285

PM7_Back_Donation_Energy_ev -1.350125

PM7_Electrophilicity_ev 2.2488762383112673

OPENEYE_Name (4~{S})-4-amino-5-butoxy-5-oxo-pentanoic acid

SMILES C(=O)(CCC(C(=O)OCCCC)N)O

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

InChI 1/C9H17NO4/c1-2-3-6-14-9(13)7(10)4-5-8(11)12/h7H,2-6,10H2,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C9H17NO4/c1-2-3-6-14-9(13)7(10)4-5-8(11)12/h7H,2-6,10H2,1H3,(H,11,12)/t7-/m0/s1

AuxInfo 1/1/N:3,5,7,6,4,8,9,1,2,10,11,13,12,14/E:(11,12)/F:3,5,7,6,4,8,9,1,2,10,13,11,12,14/rA:31cCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4;s5;s7;s2s6;s9;d1;d2;s1;s2s8;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s13;/rC:;-2,-3.4641,0;-3.5,-7.7942,0;-.5,-.866,0;-3,-6.9282,0;-1,-1.7321,0;-2.5,-6.0622,0;-2,-5.1962,0;-1.5,-2.5981,0;-2.366,-2.0981,0;1,0,0;-3,-3.4641,0;-.5,.866,0;-1.5,-4.3301,0;-3.067,-8.0442,0;-3.933,-7.5442,0;-3.75,-8.2272,0;-.067,-1.116,0;-.933,-.616,0;-3.433,-6.6782,0;-2.567,-7.1782,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-2.433,-4.9462,0;-1.567,-5.4462,0;-1.067,-2.8481,0;-2.799,-2.3481,0;-2.366,-1.5981,0;-.25,1.299,0;

Duplicates ChEBI184240_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184240_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184240_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184240_p0.sdf

Formula	C₉H₁₇NO₄
MW	203.24
InChIKey	AZMOQIQEIZNEFH-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.07
logP	1.2221
PSA	89.62
MR	51.1412
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.79882
PM7_Total_Energy_ev	-2703.55306
PM7_Electronic_Energy_ev	-15325.239
PM7_Dipole_Debye	2.50087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.329
PM7_LUMO_Energy_ev	0.472
PM7_COSMO_Area_square_ang	252.16
PM7_COSMO_Volue_cubic_ang	258.87
PM7_Electron_Affinity_ev	-0.472
PM7_Ionization_Energy_ev	10.329
PM7_Energy_Gap_ev	10.801
PM7_Global_Hardness_ev	5.4005
PM7_Global_Softness_ev	0.18516803999629664
PM7_Chemical_Potential_ev	-4.9285
PM7_Electronigativity_ev	4.9285
PM7_Back_Donation_Energy_ev	-1.350125
PM7_Electrophilicity_ev	2.2488762383112673
OPENEYE_Name	(4~{S})-4-amino-5-butoxy-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)OCCCC)N)O
Canonical_SMILES	CCCCOC(=O)[C@H](CCC(=O)O)N
InChI	1/C9H17NO4/c1-2-3-6-14-9(13)7(10)4-5-8(11)12/h7H,2-6,10H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C9H17NO4/c1-2-3-6-14-9(13)7(10)4-5-8(11)12/h7H,2-6,10H2,1H3,(H,11,12)/t7-/m0/s1
AuxInfo	1/1/N:3,5,7,6,4,8,9,1,2,10,11,13,12,14/E:(11,12)/F:3,5,7,6,4,8,9,1,2,10,13,11,12,14/rA:31cCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4;s5;s7;s2s6;s9;d1;d2;s1;s2s8;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s13;/rC:;-2,-3.4641,0;-3.5,-7.7942,0;-.5,-.866,0;-3,-6.9282,0;-1,-1.7321,0;-2.5,-6.0622,0;-2,-5.1962,0;-1.5,-2.5981,0;-2.366,-2.0981,0;1,0,0;-3,-3.4641,0;-.5,.866,0;-1.5,-4.3301,0;-3.067,-8.0442,0;-3.933,-7.5442,0;-3.75,-8.2272,0;-.067,-1.116,0;-.933,-.616,0;-3.433,-6.6782,0;-2.567,-7.1782,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-2.433,-4.9462,0;-1.567,-5.4462,0;-1.067,-2.8481,0;-2.799,-2.3481,0;-2.366,-1.5981,0;-.25,1.299,0;
Duplicates	ChEBI184240_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184240_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184240_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184240_p0.sdf