CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193786_s0 (107104)

Formula C₁₀H₁₇NO₄

MW 215.25

InChIKey KBXQZANBYPQWLX-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 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 -0.52

logP 0.6854

PSA 86.63

MR 55.6453

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.86837

PM7_Total_Energy_ev -2826.05536

PM7_Electronic_Energy_ev -15745.64912

PM7_Dipole_Debye 3.28348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.107

PM7_LUMO_Energy_ev 0.528

PM7_COSMO_Area_square_ang 270.83

PM7_COSMO_Volue_cubic_ang 275.33

PM7_Electron_Affinity_ev -0.528

PM7_Ionization_Energy_ev 10.107

PM7_Energy_Gap_ev 10.635

PM7_Global_Hardness_ev 5.3175

PM7_Global_Softness_ev 0.18805829807240246

PM7_Chemical_Potential_ev -4.7895

PM7_Electronigativity_ev 4.7895

PM7_Back_Donation_Energy_ev -1.329375

PM7_Electrophilicity_ev 2.1569638222849083

OPENEYE_Name 2-[[(~{E},5~{S})-5-hydroxyoct-6-enoyl]amino]acetic acid

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

Canonical_SMILES C/C=C/[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/h2,4,8,12H,3,5-7H2,1H3,(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/h2,4,8,12H,3,5-7H2,1H3,(H,11,13)(H,14,15)/b4-2+/t8-/m1/s1

AuxInfo 1/1/N:5,1,8,2,9,6,7,10,3,4,11,15,12,13,14/E:(14,15)/F:5,1,8,2,9,6,7,10,3,4,11,15,12,14,13/rA:32cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s3;s4;s6;s8;s2s9;s3s7;d3;d4;s4;s10;s1;s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s15;/rC:;-.5,-.866,0;2,-5.1962,0;2.5,-7.7942,0;-.5,.866,0;1.5,-4.3301,0;2,-6.9282,0;1,-3.4641,0;.5,-2.5981,0;0,-1.7321,0;1.5,-6.0622,0;3,-5.1962,0;3.5,-7.7942,0;2,-8.6603,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;1.933,-4.0801,0;1.067,-4.5801,0;2.433,-6.6782,0;1.567,-7.1782,0;1.433,-3.2141,0;.567,-3.7141,0;.933,-2.3481,0;.067,-2.8481,0;.433,-1.4821,0;1,-6.0622,0;2.25,-9.0933,0;-1.299,-1.9821,0;

Duplicates ChEBI193786_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193786_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193786_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193786_s0.sdf

Formula	C₁₀H₁₇NO₄
MW	215.25
InChIKey	KBXQZANBYPQWLX-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	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	-0.52
logP	0.6854
PSA	86.63
MR	55.6453
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.86837
PM7_Total_Energy_ev	-2826.05536
PM7_Electronic_Energy_ev	-15745.64912
PM7_Dipole_Debye	3.28348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.107
PM7_LUMO_Energy_ev	0.528
PM7_COSMO_Area_square_ang	270.83
PM7_COSMO_Volue_cubic_ang	275.33
PM7_Electron_Affinity_ev	-0.528
PM7_Ionization_Energy_ev	10.107
PM7_Energy_Gap_ev	10.635
PM7_Global_Hardness_ev	5.3175
PM7_Global_Softness_ev	0.18805829807240246
PM7_Chemical_Potential_ev	-4.7895
PM7_Electronigativity_ev	4.7895
PM7_Back_Donation_Energy_ev	-1.329375
PM7_Electrophilicity_ev	2.1569638222849083
OPENEYE_Name	2-[[(~{E},5~{S})-5-hydroxyoct-6-enoyl]amino]acetic acid
SMILES	C(=CC(CCCC(=O)NCC(=O)O)O)C
Canonical_SMILES	C/C=C/[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/h2,4,8,12H,3,5-7H2,1H3,(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/h2,4,8,12H,3,5-7H2,1H3,(H,11,13)(H,14,15)/b4-2+/t8-/m1/s1
AuxInfo	1/1/N:5,1,8,2,9,6,7,10,3,4,11,15,12,13,14/E:(14,15)/F:5,1,8,2,9,6,7,10,3,4,11,15,12,14,13/rA:32cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s3;s4;s6;s8;s2s9;s3s7;d3;d4;s4;s10;s1;s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s15;/rC:;-.5,-.866,0;2,-5.1962,0;2.5,-7.7942,0;-.5,.866,0;1.5,-4.3301,0;2,-6.9282,0;1,-3.4641,0;.5,-2.5981,0;0,-1.7321,0;1.5,-6.0622,0;3,-5.1962,0;3.5,-7.7942,0;2,-8.6603,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;1.933,-4.0801,0;1.067,-4.5801,0;2.433,-6.6782,0;1.567,-7.1782,0;1.433,-3.2141,0;.567,-3.7141,0;.933,-2.3481,0;.067,-2.8481,0;.433,-1.4821,0;1,-6.0622,0;2.25,-9.0933,0;-1.299,-1.9821,0;
Duplicates	ChEBI193786_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193786_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193786_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193786_s0.sdf