CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193383_s0 (106728)

Formula C₁₇H₃₀O₃

MW 282.42

InChIKey TWMRPCHSQJOLLE-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 15

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.79

logP 4.1364

PSA 57.53

MR 84.9286

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.59541

PM7_Total_Energy_ev -3379.7816

PM7_Electronic_Energy_ev -22349.01319

PM7_Dipole_Debye 1.42214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.406

PM7_LUMO_Energy_ev 0.773

PM7_COSMO_Area_square_ang 390.11

PM7_COSMO_Volue_cubic_ang 399.22

PM7_Electron_Affinity_ev -0.773

PM7_Ionization_Energy_ev 10.406

PM7_Energy_Gap_ev 11.179

PM7_Global_Hardness_ev 5.5895

PM7_Global_Softness_ev 0.17890687896949636

PM7_Chemical_Potential_ev -4.8165

PM7_Electronigativity_ev 4.8165

PM7_Back_Donation_Energy_ev -1.397375

PM7_Electrophilicity_ev 2.075201024241882

OPENEYE_Name (7~{S})-7-hydroxyheptadec-8-ynoic acid

SMILES C(#CC(CCCCCC(=O)O)O)CCCCCCCC

Canonical_SMILES CCCCCCCCC#C[C@H](CCCCCC(=O)O)O

InChI 1/C17H30O3/c1-2-3-4-5-6-7-8-10-13-16(18)14-11-9-12-15-17(19)20/h16,18H,2-9,11-12,14-15H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C17H30O3/c1-2-3-4-5-6-7-8-10-13-16(18)14-11-9-12-15-17(19)20/h16,18H,2-9,11-12,14-15H2,1H3,(H,19,20)/t16-/m1/s1

AuxInfo 1/1/N:4,7,10,13,14,11,8,5,12,1,15,9,2,16,6,17,3,20,18,19/E:(19,20)/F:4,7,10,13,14,11,8,5,12,1,15,9,2,16,6,17,3,20,19,18/rA:50cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11s13;s12;s15;s2s16;d3;s3;s17;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s20;/rC:;1,0,0;8,0,0;-8,0,0;-1,0,0;7,0,0;-7,0,0;-2,0,0;6,0,0;-6,0,0;-3,0,0;5,0,0;-5,0,0;-4,0,0;4,0,0;3,0,0;2,0,0;8.5,-.866,0;8.5,.866,0;2,1,0;-8,.5,0;-8,-.5,0;-8.5,0,0;-1,-.5,0;-1,.5,0;7,-.5,0;7,.5,0;-7,-.5,0;-7,.5,0;-2,-.5,0;-2,.5,0;6,-.5,0;6,.5,0;-6,-.5,0;-6,.5,0;-3,-.5,0;-3,.5,0;5,-.5,0;5,.5,0;-5,.5,0;-5,-.5,0;-4,-.5,0;-4,.5,0;4,-.5,0;4,.5,0;3,-.5,0;3,.5,0;2,-.5,0;9,.866,0;1.567,1.25,0;

Duplicates ChEBI193383_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193383_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193383_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193383_s0.sdf

Formula	C₁₇H₃₀O₃
MW	282.42
InChIKey	TWMRPCHSQJOLLE-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	15
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.79
logP	4.1364
PSA	57.53
MR	84.9286
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.59541
PM7_Total_Energy_ev	-3379.7816
PM7_Electronic_Energy_ev	-22349.01319
PM7_Dipole_Debye	1.42214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.406
PM7_LUMO_Energy_ev	0.773
PM7_COSMO_Area_square_ang	390.11
PM7_COSMO_Volue_cubic_ang	399.22
PM7_Electron_Affinity_ev	-0.773
PM7_Ionization_Energy_ev	10.406
PM7_Energy_Gap_ev	11.179
PM7_Global_Hardness_ev	5.5895
PM7_Global_Softness_ev	0.17890687896949636
PM7_Chemical_Potential_ev	-4.8165
PM7_Electronigativity_ev	4.8165
PM7_Back_Donation_Energy_ev	-1.397375
PM7_Electrophilicity_ev	2.075201024241882
OPENEYE_Name	(7~{S})-7-hydroxyheptadec-8-ynoic acid
SMILES	C(#CC(CCCCCC(=O)O)O)CCCCCCCC
Canonical_SMILES	CCCCCCCCC#C[C@H](CCCCCC(=O)O)O
InChI	1/C17H30O3/c1-2-3-4-5-6-7-8-10-13-16(18)14-11-9-12-15-17(19)20/h16,18H,2-9,11-12,14-15H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C17H30O3/c1-2-3-4-5-6-7-8-10-13-16(18)14-11-9-12-15-17(19)20/h16,18H,2-9,11-12,14-15H2,1H3,(H,19,20)/t16-/m1/s1
AuxInfo	1/1/N:4,7,10,13,14,11,8,5,12,1,15,9,2,16,6,17,3,20,18,19/E:(19,20)/F:4,7,10,13,14,11,8,5,12,1,15,9,2,16,6,17,3,20,19,18/rA:50cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11s13;s12;s15;s2s16;d3;s3;s17;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s20;/rC:;1,0,0;8,0,0;-8,0,0;-1,0,0;7,0,0;-7,0,0;-2,0,0;6,0,0;-6,0,0;-3,0,0;5,0,0;-5,0,0;-4,0,0;4,0,0;3,0,0;2,0,0;8.5,-.866,0;8.5,.866,0;2,1,0;-8,.5,0;-8,-.5,0;-8.5,0,0;-1,-.5,0;-1,.5,0;7,-.5,0;7,.5,0;-7,-.5,0;-7,.5,0;-2,-.5,0;-2,.5,0;6,-.5,0;6,.5,0;-6,-.5,0;-6,.5,0;-3,-.5,0;-3,.5,0;5,-.5,0;5,.5,0;-5,.5,0;-5,-.5,0;-4,-.5,0;-4,.5,0;4,-.5,0;4,.5,0;3,-.5,0;3,.5,0;2,-.5,0;9,.866,0;1.567,1.25,0;
Duplicates	ChEBI193383_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193383_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193383_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193383_s0.sdf