CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193815 (107137)

Formula C₁₀H₁₇NO₃

MW 199.25

InChIKey FHPQCJLYUSGOIC-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 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 0.42

logP 1.7146

PSA 66.4

MR 54.4835

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.31068

PM7_Total_Energy_ev -2530.84256

PM7_Electronic_Energy_ev -13855.93912

PM7_Dipole_Debye 3.2258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.701

PM7_LUMO_Energy_ev 0.5

PM7_COSMO_Area_square_ang 262.82

PM7_COSMO_Volue_cubic_ang 263.95

PM7_Electron_Affinity_ev -0.5

PM7_Ionization_Energy_ev 9.701

PM7_Energy_Gap_ev 10.201

PM7_Global_Hardness_ev 5.1005

PM7_Global_Softness_ev 0.19605920988138417

PM7_Chemical_Potential_ev -4.6005

PM7_Electronigativity_ev 4.6005

PM7_Back_Donation_Energy_ev -1.275125

PM7_Electrophilicity_ev 2.074757401235173

OPENEYE_Name 2-[[(~{E})-oct-6-enoyl]amino]acetic acid

SMILES C(=CCCCCC(=O)NCC(=O)O)C

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

InChI 1/C10H17NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-3H,4-8H2,1H3,(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/h2-3H,4-8H2,1H3,(H,11,12)(H,13,14)/b3-2+

AuxInfo 1/1/N:5,1,2,6,9,10,7,8,3,4,11,12,13,14/E:(13,14)/F:5,1,2,6,9,10,7,8,3,4,11,12,14,13/rA:31nCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s6;s7s9;s3s8;d3;d4;s4;s1;s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;/rC:;-.5,-.866,0;2,-5.1962,0;4,-6.9282,0;-.5,.866,0;0,-1.7321,0;1.5,-4.3301,0;3.5,-6.0622,0;.5,-2.5981,0;1,-3.4641,0;3,-5.1962,0;1.5,-6.0622,0;3.5,-7.7942,0;5,-6.9282,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;1.067,-4.5801,0;1.933,-4.0801,0;3.067,-6.3122,0;3.933,-5.8122,0;.933,-2.3481,0;.067,-2.8481,0;.567,-3.7141,0;1.433,-3.2141,0;3.25,-4.7631,0;5.25,-7.3612,0;

Duplicates ChEBI193815

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193815.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193815.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193815.sdf

Formula	C₁₀H₁₇NO₃
MW	199.25
InChIKey	FHPQCJLYUSGOIC-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	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	0.42
logP	1.7146
PSA	66.4
MR	54.4835
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.31068
PM7_Total_Energy_ev	-2530.84256
PM7_Electronic_Energy_ev	-13855.93912
PM7_Dipole_Debye	3.2258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.701
PM7_LUMO_Energy_ev	0.5
PM7_COSMO_Area_square_ang	262.82
PM7_COSMO_Volue_cubic_ang	263.95
PM7_Electron_Affinity_ev	-0.5
PM7_Ionization_Energy_ev	9.701
PM7_Energy_Gap_ev	10.201
PM7_Global_Hardness_ev	5.1005
PM7_Global_Softness_ev	0.19605920988138417
PM7_Chemical_Potential_ev	-4.6005
PM7_Electronigativity_ev	4.6005
PM7_Back_Donation_Energy_ev	-1.275125
PM7_Electrophilicity_ev	2.074757401235173
OPENEYE_Name	2-[[(~{E})-oct-6-enoyl]amino]acetic acid
SMILES	C(=CCCCCC(=O)NCC(=O)O)C
Canonical_SMILES	C/C=C/CCCCC(=O)NCC(=O)O
InChI	1/C10H17NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-3H,4-8H2,1H3,(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/h2-3H,4-8H2,1H3,(H,11,12)(H,13,14)/b3-2+
AuxInfo	1/1/N:5,1,2,6,9,10,7,8,3,4,11,12,13,14/E:(13,14)/F:5,1,2,6,9,10,7,8,3,4,11,12,14,13/rA:31nCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s6;s7s9;s3s8;d3;d4;s4;s1;s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;/rC:;-.5,-.866,0;2,-5.1962,0;4,-6.9282,0;-.5,.866,0;0,-1.7321,0;1.5,-4.3301,0;3.5,-6.0622,0;.5,-2.5981,0;1,-3.4641,0;3,-5.1962,0;1.5,-6.0622,0;3.5,-7.7942,0;5,-6.9282,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;1.067,-4.5801,0;1.933,-4.0801,0;3.067,-6.3122,0;3.933,-5.8122,0;.933,-2.3481,0;.067,-2.8481,0;.567,-3.7141,0;1.433,-3.2141,0;3.25,-4.7631,0;5.25,-7.3612,0;
Duplicates	ChEBI193815
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193815.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193815.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193815.sdf