CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193811 (107133)

Formula C₁₀H₁₅NO₃

MW 197.23

InChIKey FPTPPYSUWLAYLC-KZZMUEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 8

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 2.49

logP 1.4796

PSA 66.4

MR 53.1895

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.13731

PM7_Total_Energy_ev -2500.97811

PM7_Electronic_Energy_ev -14340.8123

PM7_Dipole_Debye 3.05221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.038

PM7_LUMO_Energy_ev -0.786

PM7_COSMO_Area_square_ang 236.91

PM7_COSMO_Volue_cubic_ang 261.62

PM7_Electron_Affinity_ev 0.786

PM7_Ionization_Energy_ev 8.038

PM7_Energy_Gap_ev 7.252

PM7_Global_Hardness_ev 3.626

PM7_Global_Softness_ev 0.27578599007170435

PM7_Chemical_Potential_ev -4.412

PM7_Electronigativity_ev 4.412

PM7_Back_Donation_Energy_ev -0.9065

PM7_Electrophilicity_ev 2.6841897407611692

OPENEYE_Name 2-(octa-5,6-dienoylamino)acetic acid

SMILES C(=CC)=CCCCC(=O)NCC(=O)O

Canonical_SMILES CC=C=CCCCC(=O)NCC(=O)O

InChI 1/C10H15NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2,4H,5-8H2,1H3,(H,11,12)(H,13,14)/f/h11,13H

InChI_3D 1S/C10H15NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2,4H,5-8H2,1H3,(H,11,12)(H,13,14)

AuxInfo 1/1/N:6,2,1,3,7,10,8,9,4,5,11,12,13,14/E:(13,14)/F:6,2,1,3,7,10,8,9,4,5,11,12,14,13/rA:29nCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;d1;;;s2;s3;s4;s5;s7s8;s4s9;d4;d5;s5;s2;s3;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;/rC:;1,0,0;-1,0,0;-3,-3.4641,0;-3.5,-6.0622,0;1.5,.866,0;-1.5,-.866,0;-2.5,-2.5981,0;-3,-5.1962,0;-2,-1.7321,0;-2.5,-4.3301,0;-4,-3.4641,0;-4.5,-6.0622,0;-3,-6.9282,0;1.25,-.433,0;-1.25,.433,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;-1.067,-1.116,0;-1.933,-.616,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-2,-4.3301,0;-3.25,-7.3612,0;

Duplicates ChEBI193811

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193811.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193811.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193811.sdf

Formula	C₁₀H₁₅NO₃
MW	197.23
InChIKey	FPTPPYSUWLAYLC-KZZMUEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	8
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	2.49
logP	1.4796
PSA	66.4
MR	53.1895
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.13731
PM7_Total_Energy_ev	-2500.97811
PM7_Electronic_Energy_ev	-14340.8123
PM7_Dipole_Debye	3.05221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.038
PM7_LUMO_Energy_ev	-0.786
PM7_COSMO_Area_square_ang	236.91
PM7_COSMO_Volue_cubic_ang	261.62
PM7_Electron_Affinity_ev	0.786
PM7_Ionization_Energy_ev	8.038
PM7_Energy_Gap_ev	7.252
PM7_Global_Hardness_ev	3.626
PM7_Global_Softness_ev	0.27578599007170435
PM7_Chemical_Potential_ev	-4.412
PM7_Electronigativity_ev	4.412
PM7_Back_Donation_Energy_ev	-0.9065
PM7_Electrophilicity_ev	2.6841897407611692
OPENEYE_Name	2-(octa-5,6-dienoylamino)acetic acid
SMILES	C(=CC)=CCCCC(=O)NCC(=O)O
Canonical_SMILES	CC=C=CCCCC(=O)NCC(=O)O
InChI	1/C10H15NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2,4H,5-8H2,1H3,(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C10H15NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2,4H,5-8H2,1H3,(H,11,12)(H,13,14)
AuxInfo	1/1/N:6,2,1,3,7,10,8,9,4,5,11,12,13,14/E:(13,14)/F:6,2,1,3,7,10,8,9,4,5,11,12,14,13/rA:29nCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;d1;;;s2;s3;s4;s5;s7s8;s4s9;d4;d5;s5;s2;s3;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;/rC:;1,0,0;-1,0,0;-3,-3.4641,0;-3.5,-6.0622,0;1.5,.866,0;-1.5,-.866,0;-2.5,-2.5981,0;-3,-5.1962,0;-2,-1.7321,0;-2.5,-4.3301,0;-4,-3.4641,0;-4.5,-6.0622,0;-3,-6.9282,0;1.25,-.433,0;-1.25,.433,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;-1.067,-1.116,0;-1.933,-.616,0;-2.933,-2.3481,0;-2.067,-2.8481,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-2,-4.3301,0;-3.25,-7.3612,0;
Duplicates	ChEBI193811
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193811.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193811.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193811.sdf