CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187023 (101482)

Formula C₁₇H₂₂O

MW 242.36

InChIKey IIFDEYOLAIRRBS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 8

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.48

logP 4.0551

PSA 17.07

MR 79.409

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.9667

PM7_Total_Energy_ev -2677.99909

PM7_Electronic_Energy_ev -16101.14801

PM7_Dipole_Debye 2.95482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.132

PM7_LUMO_Energy_ev -0.25

PM7_COSMO_Area_square_ang 352.63

PM7_COSMO_Volue_cubic_ang 346.86

PM7_Electron_Affinity_ev 0.25

PM7_Ionization_Energy_ev 9.132

PM7_Energy_Gap_ev 8.882

PM7_Global_Hardness_ev 4.441

PM7_Global_Softness_ev 0.22517451024544022

PM7_Chemical_Potential_ev -4.691

PM7_Electronigativity_ev 4.691

PM7_Back_Donation_Energy_ev -1.11025

PM7_Electrophilicity_ev 2.47753670344517

OPENEYE_Name (9~{E},15~{E})-heptadeca-9,15-dien-11,13-diyn-4-one

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

Canonical_SMILES CCCC(=O)CCCC/C=C/C#CC#C/C=C/C

InChI 1/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-16-17(18)15-4-2/h3,5,10-11H,4,12-16H2,1-2H3

InChI_3D 1S/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-16-17(18)15-4-2/h3,5,10-11H,4,12-16H2,1-2H3/b5-3+,11-10+

AuxInfo 1/0/N:10,11,7,15,5,3,1,2,4,6,8,12,16,17,13,14,9,18/rA:40nCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;s3;s4;w5;w6;;s7;;s8;s9;s9;s11s13;s12;s14s16;d9;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-2.5,.866,0;3.5,.866,0;8.5,.866,0;-2,1.7321,0;10,-1.7321,0;4.5,.866,0;9,0,0;7.5,.866,0;9.5,-.866,0;5.5,.866,0;6.5,.866,0;9,1.732,0;-2.25,-.433,0;3.25,-.433,0;-3,.866,0;3.25,1.299,0;-2.433,1.9821,0;-1.567,1.4821,0;-1.75,2.1651,0;10.433,-1.4821,0;9.567,-1.9821,0;10.25,-2.1651,0;4.5,1.366,0;4.5,.366,0;9.433,.25,0;8.567,-.25,0;7.5,.366,0;7.5,1.366,0;9.067,-1.116,0;9.933,-.616,0;5.5,1.366,0;5.5,.366,0;6.5,.366,0;6.5,1.366,0;

Duplicates ChEBI187023

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187023.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187023.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187023.sdf

Formula	C₁₇H₂₂O
MW	242.36
InChIKey	IIFDEYOLAIRRBS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	8
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.48
logP	4.0551
PSA	17.07
MR	79.409
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.9667
PM7_Total_Energy_ev	-2677.99909
PM7_Electronic_Energy_ev	-16101.14801
PM7_Dipole_Debye	2.95482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.132
PM7_LUMO_Energy_ev	-0.25
PM7_COSMO_Area_square_ang	352.63
PM7_COSMO_Volue_cubic_ang	346.86
PM7_Electron_Affinity_ev	0.25
PM7_Ionization_Energy_ev	9.132
PM7_Energy_Gap_ev	8.882
PM7_Global_Hardness_ev	4.441
PM7_Global_Softness_ev	0.22517451024544022
PM7_Chemical_Potential_ev	-4.691
PM7_Electronigativity_ev	4.691
PM7_Back_Donation_Energy_ev	-1.11025
PM7_Electrophilicity_ev	2.47753670344517
OPENEYE_Name	(9~{E},15~{E})-heptadeca-9,15-dien-11,13-diyn-4-one
SMILES	C(#CC=CC)C#CC=CCCCCC(=O)CCC
Canonical_SMILES	CCCC(=O)CCCC/C=C/C#CC#C/C=C/C
InChI	1/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-16-17(18)15-4-2/h3,5,10-11H,4,12-16H2,1-2H3
InChI_3D	1S/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-16-17(18)15-4-2/h3,5,10-11H,4,12-16H2,1-2H3/b5-3+,11-10+
AuxInfo	1/0/N:10,11,7,15,5,3,1,2,4,6,8,12,16,17,13,14,9,18/rA:40nCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;s3;s4;w5;w6;;s7;;s8;s9;s9;s11s13;s12;s14s16;d9;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-2.5,.866,0;3.5,.866,0;8.5,.866,0;-2,1.7321,0;10,-1.7321,0;4.5,.866,0;9,0,0;7.5,.866,0;9.5,-.866,0;5.5,.866,0;6.5,.866,0;9,1.732,0;-2.25,-.433,0;3.25,-.433,0;-3,.866,0;3.25,1.299,0;-2.433,1.9821,0;-1.567,1.4821,0;-1.75,2.1651,0;10.433,-1.4821,0;9.567,-1.9821,0;10.25,-2.1651,0;4.5,1.366,0;4.5,.366,0;9.433,.25,0;8.567,-.25,0;7.5,.366,0;7.5,1.366,0;9.067,-1.116,0;9.933,-.616,0;5.5,1.366,0;5.5,.366,0;6.5,.366,0;6.5,1.366,0;
Duplicates	ChEBI187023
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187023.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187023.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187023.sdf