CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193499_s0 (106830)

Formula C₁₀H₁₇NO₄

MW 215.25

InChIKey ZMMRHXRFSSGDSF-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 4

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 -0.18

logP 0.6854

PSA 86.63

MR 55.6453

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.14652

PM7_Total_Energy_ev -2825.84664

PM7_Electronic_Energy_ev -15756.74765

PM7_Dipole_Debye 4.82913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.198

PM7_LUMO_Energy_ev 0.472

PM7_COSMO_Area_square_ang 269.54

PM7_COSMO_Volue_cubic_ang 277.93

PM7_Electron_Affinity_ev -0.472

PM7_Ionization_Energy_ev 10.198

PM7_Energy_Gap_ev 10.67

PM7_Global_Hardness_ev 5.335

PM7_Global_Softness_ev 0.18744142455482662

PM7_Chemical_Potential_ev -4.863

PM7_Electronigativity_ev 4.863

PM7_Back_Donation_Energy_ev -1.33375

PM7_Electrophilicity_ev 2.216379475164011

OPENEYE_Name 2-[[(6~{S})-6-hydroxyoct-7-enoyl]amino]acetic acid

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

Canonical_SMILES C=C[C@H](CCCCC(=O)NCC(=O)O)O

InChI 1/C10H17NO4/c1-2-8(12)5-3-4-6-9(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/c1-2-8(12)5-3-4-6-9(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:1,2,8,7,9,5,6,10,3,4,11,15,12,13,14/E:(14,15)/F:1,2,8,7,9,5,6,10,3,4,11,15,12,14,13/rA:32cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s4;s5;s7;s8;s2s9;s3s6;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;6,6.9282,0;3.5,4.3301,0;5.5,6.0622,0;3,3.4641,0;2.5,2.5981,0;2,1.7321,0;1.5,.866,0;5,5.1962,0;3.5,6.0622,0;5.5,7.7942,0;7,6.9282,0;2.366,.366,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;3.067,4.5801,0;3.933,4.0801,0;5.067,6.3122,0;5.933,5.8122,0;2.567,3.7141,0;3.433,3.2141,0;2.067,2.8481,0;2.933,2.3481,0;1.567,1.9821,0;2.433,1.4821,0;1.067,1.116,0;5.25,4.7631,0;7.25,7.3612,0;2.366,-.134,0;

Duplicates ChEBI193499_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193499_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193499_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193499_s0.sdf

Formula	C₁₀H₁₇NO₄
MW	215.25
InChIKey	ZMMRHXRFSSGDSF-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	4
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	-0.18
logP	0.6854
PSA	86.63
MR	55.6453
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.14652
PM7_Total_Energy_ev	-2825.84664
PM7_Electronic_Energy_ev	-15756.74765
PM7_Dipole_Debye	4.82913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.198
PM7_LUMO_Energy_ev	0.472
PM7_COSMO_Area_square_ang	269.54
PM7_COSMO_Volue_cubic_ang	277.93
PM7_Electron_Affinity_ev	-0.472
PM7_Ionization_Energy_ev	10.198
PM7_Energy_Gap_ev	10.67
PM7_Global_Hardness_ev	5.335
PM7_Global_Softness_ev	0.18744142455482662
PM7_Chemical_Potential_ev	-4.863
PM7_Electronigativity_ev	4.863
PM7_Back_Donation_Energy_ev	-1.33375
PM7_Electrophilicity_ev	2.216379475164011
OPENEYE_Name	2-[[(6~{S})-6-hydroxyoct-7-enoyl]amino]acetic acid
SMILES	C=CC(CCCCC(=O)NCC(=O)O)O
Canonical_SMILES	C=C[C@H](CCCCC(=O)NCC(=O)O)O
InChI	1/C10H17NO4/c1-2-8(12)5-3-4-6-9(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/c1-2-8(12)5-3-4-6-9(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:1,2,8,7,9,5,6,10,3,4,11,15,12,13,14/E:(14,15)/F:1,2,8,7,9,5,6,10,3,4,11,15,12,14,13/rA:32cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s4;s5;s7;s8;s2s9;s3s6;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;6,6.9282,0;3.5,4.3301,0;5.5,6.0622,0;3,3.4641,0;2.5,2.5981,0;2,1.7321,0;1.5,.866,0;5,5.1962,0;3.5,6.0622,0;5.5,7.7942,0;7,6.9282,0;2.366,.366,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;3.067,4.5801,0;3.933,4.0801,0;5.067,6.3122,0;5.933,5.8122,0;2.567,3.7141,0;3.433,3.2141,0;2.067,2.8481,0;2.933,2.3481,0;1.567,1.9821,0;2.433,1.4821,0;1.067,1.116,0;5.25,4.7631,0;7.25,7.3612,0;2.366,-.134,0;
Duplicates	ChEBI193499_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193499_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193499_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193499_s0.sdf