CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189800 (103940)

Formula C₁₀H₁₇NO₃

MW 199.25

InChIKey UUPYXUVDNAZANT-KZZMUEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 10

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.77

logP 1.7146

PSA 66.4

MR 54.4835

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.57989

PM7_Total_Energy_ev -2530.63685

PM7_Electronic_Energy_ev -13900.2783

PM7_Dipole_Debye 3.38739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.165

PM7_LUMO_Energy_ev 0.49

PM7_COSMO_Area_square_ang 263

PM7_COSMO_Volue_cubic_ang 266.42

PM7_Electron_Affinity_ev -0.49

PM7_Ionization_Energy_ev 10.165

PM7_Energy_Gap_ev 10.655

PM7_Global_Hardness_ev 5.3275

PM7_Global_Softness_ev 0.18770530267480057

PM7_Chemical_Potential_ev -4.8375

PM7_Electronigativity_ev 4.8375

PM7_Back_Donation_Energy_ev -1.331875

PM7_Electrophilicity_ev 2.1962840215861097

OPENEYE_Name 2-(oct-7-enoylamino)acetic acid

SMILES C=CCCCCCC(=O)NCC(=O)O

Canonical_SMILES C=CCCCCCC(=O)NCC(=O)O

InChI 1/C10H17NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2H,1,3-8H2,(H,11,12)(H,13,14)/f/h11,13H

InChI_3D 1S/C10H17NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2H,1,3-8H2,(H,11,12)(H,13,14)

AuxInfo 1/1/N:1,2,5,8,10,9,6,7,3,4,11,12,13,14/E:(13,14)/F:1,2,5,8,10,9,6,7,3,4,11,12,14,13/rA:31nCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;;;s2;s3;s4;s5;s6;s8s9;s3s7;d3;d4;s4;s1;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;/rC:;1,0,0;4,5.1962,0;4.5,7.7942,0;1.5,.866,0;3.5,4.3301,0;4,6.9282,0;2,1.7321,0;3,3.4641,0;2.5,2.5981,0;3.5,6.0622,0;5,5.1962,0;5.5,7.7942,0;4,8.6603,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;3.933,4.0801,0;3.067,4.5801,0;4.433,6.6782,0;3.567,7.1782,0;1.567,1.9821,0;2.433,1.4821,0;3.433,3.2141,0;2.567,3.7141,0;2.067,2.8481,0;2.933,2.3481,0;3,6.0622,0;4.25,9.0933,0;

Duplicates ChEBI189800

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189800.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189800.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189800.sdf

Formula	C₁₀H₁₇NO₃
MW	199.25
InChIKey	UUPYXUVDNAZANT-KZZMUEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	10
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.77
logP	1.7146
PSA	66.4
MR	54.4835
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.57989
PM7_Total_Energy_ev	-2530.63685
PM7_Electronic_Energy_ev	-13900.2783
PM7_Dipole_Debye	3.38739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.165
PM7_LUMO_Energy_ev	0.49
PM7_COSMO_Area_square_ang	263
PM7_COSMO_Volue_cubic_ang	266.42
PM7_Electron_Affinity_ev	-0.49
PM7_Ionization_Energy_ev	10.165
PM7_Energy_Gap_ev	10.655
PM7_Global_Hardness_ev	5.3275
PM7_Global_Softness_ev	0.18770530267480057
PM7_Chemical_Potential_ev	-4.8375
PM7_Electronigativity_ev	4.8375
PM7_Back_Donation_Energy_ev	-1.331875
PM7_Electrophilicity_ev	2.1962840215861097
OPENEYE_Name	2-(oct-7-enoylamino)acetic acid
SMILES	C=CCCCCCC(=O)NCC(=O)O
Canonical_SMILES	C=CCCCCCC(=O)NCC(=O)O
InChI	1/C10H17NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2H,1,3-8H2,(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C10H17NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2H,1,3-8H2,(H,11,12)(H,13,14)
AuxInfo	1/1/N:1,2,5,8,10,9,6,7,3,4,11,12,13,14/E:(13,14)/F:1,2,5,8,10,9,6,7,3,4,11,12,14,13/rA:31nCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;;;s2;s3;s4;s5;s6;s8s9;s3s7;d3;d4;s4;s1;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;/rC:;1,0,0;4,5.1962,0;4.5,7.7942,0;1.5,.866,0;3.5,4.3301,0;4,6.9282,0;2,1.7321,0;3,3.4641,0;2.5,2.5981,0;3.5,6.0622,0;5,5.1962,0;5.5,7.7942,0;4,8.6603,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;3.933,4.0801,0;3.067,4.5801,0;4.433,6.6782,0;3.567,7.1782,0;1.567,1.9821,0;2.433,1.4821,0;3.433,3.2141,0;2.567,3.7141,0;2.067,2.8481,0;2.933,2.3481,0;3,6.0622,0;4.25,9.0933,0;
Duplicates	ChEBI189800
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189800.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189800.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189800.sdf