CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184286_s0 (99028)

Formula C₁₀H₁₇NO₄

MW 215.25

InChIKey BQQSSBVFPYJUEZ-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 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.59

logP 0.6854

PSA 86.63

MR 55.6453

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.99297

PM7_Total_Energy_ev -2825.83707

PM7_Electronic_Energy_ev -15954.73279

PM7_Dipole_Debye 3.51194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.125

PM7_LUMO_Energy_ev 0.524

PM7_COSMO_Area_square_ang 267.88

PM7_COSMO_Volue_cubic_ang 277.44

PM7_Electron_Affinity_ev -0.524

PM7_Ionization_Energy_ev 10.125

PM7_Energy_Gap_ev 10.649

PM7_Global_Hardness_ev 5.3245

PM7_Global_Softness_ev 0.187811062071556

PM7_Chemical_Potential_ev -4.8005

PM7_Electronigativity_ev 4.8005

PM7_Back_Donation_Energy_ev -1.331125

PM7_Electrophilicity_ev 2.16403420508968

OPENEYE_Name 2-[[(5~{S})-5-hydroxyoct-7-enoyl]amino]acetic acid

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

Canonical_SMILES C=CC[C@H](CCCC(=O)NCC(=O)O)O

InChI 1/C10H17NO4/c1-2-4-8(12)5-3-6-9(13)11-7-10(14)15/h2,8,12H,1,3-7H2,(H,11,13)(H,14,15)/f/h11,14H

InChI_3D 1S/C10H17NO4/c1-2-4-8(12)5-3-6-9(13)11-7-10(14)15/h2,8,12H,1,3-7H2,(H,11,13)(H,14,15)/t8-/m1/s1

AuxInfo 1/1/N:1,2,8,5,9,6,7,10,3,4,11,15,12,13,14/E:(14,15)/F:1,2,8,5,9,6,7,10,3,4,11,15,12,14,13/rA:32cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;;;s2;s3;s4;s6;s8;s5s9;s3s7;d3;d4;s4;s10;s1;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s15;/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;3,3.4641,0;2.5,2.5981,0;2,1.7321,0;3.5,6.0622,0;5,5.1962,0;5.5,7.7942,0;4,8.6603,0;1.134,2.2321,0;-.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;3.433,3.2141,0;2.567,3.7141,0;2.933,2.3481,0;2.067,2.8481,0;2.433,1.4821,0;3,6.0622,0;4.25,9.0933,0;.701,1.9821,0;

Duplicates ChEBI184286_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184286_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184286_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184286_s0.sdf

Formula	C₁₀H₁₇NO₄
MW	215.25
InChIKey	BQQSSBVFPYJUEZ-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	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.59
logP	0.6854
PSA	86.63
MR	55.6453
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.99297
PM7_Total_Energy_ev	-2825.83707
PM7_Electronic_Energy_ev	-15954.73279
PM7_Dipole_Debye	3.51194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.125
PM7_LUMO_Energy_ev	0.524
PM7_COSMO_Area_square_ang	267.88
PM7_COSMO_Volue_cubic_ang	277.44
PM7_Electron_Affinity_ev	-0.524
PM7_Ionization_Energy_ev	10.125
PM7_Energy_Gap_ev	10.649
PM7_Global_Hardness_ev	5.3245
PM7_Global_Softness_ev	0.187811062071556
PM7_Chemical_Potential_ev	-4.8005
PM7_Electronigativity_ev	4.8005
PM7_Back_Donation_Energy_ev	-1.331125
PM7_Electrophilicity_ev	2.16403420508968
OPENEYE_Name	2-[[(5~{S})-5-hydroxyoct-7-enoyl]amino]acetic acid
SMILES	C=CCC(CCCC(=O)NCC(=O)O)O
Canonical_SMILES	C=CC[C@H](CCCC(=O)NCC(=O)O)O
InChI	1/C10H17NO4/c1-2-4-8(12)5-3-6-9(13)11-7-10(14)15/h2,8,12H,1,3-7H2,(H,11,13)(H,14,15)/f/h11,14H
InChI_3D	1S/C10H17NO4/c1-2-4-8(12)5-3-6-9(13)11-7-10(14)15/h2,8,12H,1,3-7H2,(H,11,13)(H,14,15)/t8-/m1/s1
AuxInfo	1/1/N:1,2,8,5,9,6,7,10,3,4,11,15,12,13,14/E:(14,15)/F:1,2,8,5,9,6,7,10,3,4,11,15,12,14,13/rA:32cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;;;s2;s3;s4;s6;s8;s5s9;s3s7;d3;d4;s4;s10;s1;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s15;/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;3,3.4641,0;2.5,2.5981,0;2,1.7321,0;3.5,6.0622,0;5,5.1962,0;5.5,7.7942,0;4,8.6603,0;1.134,2.2321,0;-.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;3.433,3.2141,0;2.567,3.7141,0;2.933,2.3481,0;2.067,2.8481,0;2.433,1.4821,0;3,6.0622,0;4.25,9.0933,0;.701,1.9821,0;
Duplicates	ChEBI184286_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184286_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184286_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184286_s0.sdf