CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193770 (107088)

Formula C₁₀H₁₇NO₄

MW 215.25

InChIKey IWHRLEFZWOYZJO-YWZGMMCPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.94

logP 1.6003

PSA 86.63

MR 56.0553

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.99477

PM7_Total_Energy_ev -2826.49006

PM7_Electronic_Energy_ev -16325.38892

PM7_Dipole_Debye 3.23235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.858

PM7_LUMO_Energy_ev 0.097

PM7_COSMO_Area_square_ang 265.06

PM7_COSMO_Volue_cubic_ang 271.57

PM7_Electron_Affinity_ev -0.097

PM7_Ionization_Energy_ev 9.858

PM7_Energy_Gap_ev 9.955

PM7_Global_Hardness_ev 4.9775

PM7_Global_Softness_ev 0.20090406830738322

PM7_Chemical_Potential_ev -4.8805

PM7_Electronigativity_ev 4.8805

PM7_Back_Donation_Energy_ev -1.244375

PM7_Electrophilicity_ev 2.392695153189352

OPENEYE_Name 2-[[(~{Z})-3-hydroxyoct-2-enoyl]amino]acetic acid

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

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

InChI 1/C10H17NO4/c1-2-3-4-5-8(12)6-9(13)11-7-10(14)15/h6,12H,2-5,7H2,1H3,(H,11,13)(H,14,15)/f/h11,14H

InChI_3D 1S/C10H17NO4/c1-2-3-4-5-8(12)6-9(13)11-7-10(14)15/h6,12H,2-5,7H2,1H3,(H,11,13)(H,14,15)/b8-6-

AuxInfo 1/1/N:5,8,10,9,6,1,7,2,3,4,11,14,12,13,15/E:(14,15)/F:5,8,10,9,6,1,7,2,3,4,11,14,12,15,13/rA:32nCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:w1;s1;;;s2;s4;s5;s6;s8s9;s3s7;d3;d4;s2;s4;s1;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s15;/rC:;-.5,-.866,0;-.5,.866,0;-1,3.4641,0;2,-5.1962,0;0,-1.7321,0;-.5,2.5981,0;1.5,-4.3301,0;.5,-2.5981,0;1,-3.4641,0;0,1.7321,0;-1.5,.866,0;-.5,4.3301,0;-1.5,-.866,0;-2,3.4641,0;.5,0,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;.433,-1.4821,0;-.433,-1.9821,0;-.067,2.8481,0;-.933,2.3481,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;.5,1.7321,0;-1.75,-1.299,0;-2.25,3.8971,0;

Duplicates ChEBI193770

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193770.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193770.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193770.sdf

Formula	C₁₀H₁₇NO₄
MW	215.25
InChIKey	IWHRLEFZWOYZJO-YWZGMMCPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.94
logP	1.6003
PSA	86.63
MR	56.0553
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.99477
PM7_Total_Energy_ev	-2826.49006
PM7_Electronic_Energy_ev	-16325.38892
PM7_Dipole_Debye	3.23235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.858
PM7_LUMO_Energy_ev	0.097
PM7_COSMO_Area_square_ang	265.06
PM7_COSMO_Volue_cubic_ang	271.57
PM7_Electron_Affinity_ev	-0.097
PM7_Ionization_Energy_ev	9.858
PM7_Energy_Gap_ev	9.955
PM7_Global_Hardness_ev	4.9775
PM7_Global_Softness_ev	0.20090406830738322
PM7_Chemical_Potential_ev	-4.8805
PM7_Electronigativity_ev	4.8805
PM7_Back_Donation_Energy_ev	-1.244375
PM7_Electrophilicity_ev	2.392695153189352
OPENEYE_Name	2-[[(~{Z})-3-hydroxyoct-2-enoyl]amino]acetic acid
SMILES	C(=C(CCCCC)O)C(=O)NCC(=O)O
Canonical_SMILES	CCCCC/C(=C/C(=O)NCC(=O)O)/O
InChI	1/C10H17NO4/c1-2-3-4-5-8(12)6-9(13)11-7-10(14)15/h6,12H,2-5,7H2,1H3,(H,11,13)(H,14,15)/f/h11,14H
InChI_3D	1S/C10H17NO4/c1-2-3-4-5-8(12)6-9(13)11-7-10(14)15/h6,12H,2-5,7H2,1H3,(H,11,13)(H,14,15)/b8-6-
AuxInfo	1/1/N:5,8,10,9,6,1,7,2,3,4,11,14,12,13,15/E:(14,15)/F:5,8,10,9,6,1,7,2,3,4,11,14,12,15,13/rA:32nCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:w1;s1;;;s2;s4;s5;s6;s8s9;s3s7;d3;d4;s2;s4;s1;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s14;s15;/rC:;-.5,-.866,0;-.5,.866,0;-1,3.4641,0;2,-5.1962,0;0,-1.7321,0;-.5,2.5981,0;1.5,-4.3301,0;.5,-2.5981,0;1,-3.4641,0;0,1.7321,0;-1.5,.866,0;-.5,4.3301,0;-1.5,-.866,0;-2,3.4641,0;.5,0,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;.433,-1.4821,0;-.433,-1.9821,0;-.067,2.8481,0;-.933,2.3481,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;.5,1.7321,0;-1.75,-1.299,0;-2.25,3.8971,0;
Duplicates	ChEBI193770
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193770.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193770.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193770.sdf