CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193272 (106637)

Formula C₁₀H₁₅NO₃

MW 197.23

InChIKey ITDQUNWAOVYDLN-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 9

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 0.11

logP 1.4906

PSA 66.4

MR 54.0095

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.15174

PM7_Total_Energy_ev -2502.87036

PM7_Electronic_Energy_ev -14130.58413

PM7_Dipole_Debye 3.01013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.735

PM7_LUMO_Energy_ev 0.519

PM7_COSMO_Area_square_ang 242.54

PM7_COSMO_Volue_cubic_ang 271.99

PM7_Electron_Affinity_ev -0.519

PM7_Ionization_Energy_ev 9.735

PM7_Energy_Gap_ev 10.254

PM7_Global_Hardness_ev 5.127

PM7_Global_Softness_ev 0.19504583577140627

PM7_Chemical_Potential_ev -4.608

PM7_Electronigativity_ev 4.608

PM7_Back_Donation_Energy_ev -1.28175

PM7_Electrophilicity_ev 2.070768870684611

OPENEYE_Name 2-[[(3~{E})-octa-3,7-dienoyl]amino]acetic acid

SMILES C=CCCC=CCC(=O)NCC(=O)O

Canonical_SMILES C=CCC/C=C/CC(=O)NCC(=O)O

InChI 1/C10H15NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2,5-6H,1,3-4,7-8H2,(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/h2,5-6H,1,3-4,7-8H2,(H,11,12)(H,13,14)/b6-5+

AuxInfo 1/1/N:1,2,8,9,4,3,7,10,5,6,11,12,13,14/E:(13,14)/F:1,2,8,9,4,3,7,10,5,6,11,12,14,13/rA:29nCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;;w3;;;s3s5;s2;s4s8;s6;s5s10;d5;d6;s6;s1;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;/rC:;1,0,0;3.5,2.5981,0;2.5,2.5981,0;4.5,4.3301,0;5,6.9282,0;4,3.4641,0;1.5,.866,0;2,1.7321,0;4.5,6.0622,0;4,5.1962,0;5.5,4.3301,0;6,6.9282,0;4.5,7.7942,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;3.75,2.1651,0;2.25,3.0311,0;3.567,3.7141,0;4.433,3.2141,0;1.067,1.116,0;1.933,.616,0;2.433,1.4821,0;1.567,1.9821,0;4.933,5.8122,0;4.067,6.3122,0;3.5,5.1962,0;4.75,8.2272,0;

Duplicates ChEBI193272

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193272.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193272.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193272.sdf

Formula	C₁₀H₁₅NO₃
MW	197.23
InChIKey	ITDQUNWAOVYDLN-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	9
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	0.11
logP	1.4906
PSA	66.4
MR	54.0095
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.15174
PM7_Total_Energy_ev	-2502.87036
PM7_Electronic_Energy_ev	-14130.58413
PM7_Dipole_Debye	3.01013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.735
PM7_LUMO_Energy_ev	0.519
PM7_COSMO_Area_square_ang	242.54
PM7_COSMO_Volue_cubic_ang	271.99
PM7_Electron_Affinity_ev	-0.519
PM7_Ionization_Energy_ev	9.735
PM7_Energy_Gap_ev	10.254
PM7_Global_Hardness_ev	5.127
PM7_Global_Softness_ev	0.19504583577140627
PM7_Chemical_Potential_ev	-4.608
PM7_Electronigativity_ev	4.608
PM7_Back_Donation_Energy_ev	-1.28175
PM7_Electrophilicity_ev	2.070768870684611
OPENEYE_Name	2-[[(3~{E})-octa-3,7-dienoyl]amino]acetic acid
SMILES	C=CCCC=CCC(=O)NCC(=O)O
Canonical_SMILES	C=CCC/C=C/CC(=O)NCC(=O)O
InChI	1/C10H15NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2,5-6H,1,3-4,7-8H2,(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/h2,5-6H,1,3-4,7-8H2,(H,11,12)(H,13,14)/b6-5+
AuxInfo	1/1/N:1,2,8,9,4,3,7,10,5,6,11,12,13,14/E:(13,14)/F:1,2,8,9,4,3,7,10,5,6,11,12,14,13/rA:29nCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;;w3;;;s3s5;s2;s4s8;s6;s5s10;d5;d6;s6;s1;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;/rC:;1,0,0;3.5,2.5981,0;2.5,2.5981,0;4.5,4.3301,0;5,6.9282,0;4,3.4641,0;1.5,.866,0;2,1.7321,0;4.5,6.0622,0;4,5.1962,0;5.5,4.3301,0;6,6.9282,0;4.5,7.7942,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;3.75,2.1651,0;2.25,3.0311,0;3.567,3.7141,0;4.433,3.2141,0;1.067,1.116,0;1.933,.616,0;2.433,1.4821,0;1.567,1.9821,0;4.933,5.8122,0;4.067,6.3122,0;3.5,5.1962,0;4.75,8.2272,0;
Duplicates	ChEBI193272
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193272.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193272.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193272.sdf