CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179668 (95629)

Formula C₂₀H₃₈O

MW 294.52

InChIKey IQOHODMCQFHPFM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 58

Rotat_Bonds 16

Unbranched_Chain 10

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 7.32

logP 7.003

PSA 17.07

MR 97.98

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.14933

PM7_Total_Energy_ev -3266.61425

PM7_Electronic_Energy_ev -27319.08385

PM7_Dipole_Debye 3.06094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.74

PM7_LUMO_Energy_ev 0.834

PM7_COSMO_Area_square_ang 382.8

PM7_COSMO_Volue_cubic_ang 465.2

PM7_Electron_Affinity_ev -0.834

PM7_Ionization_Energy_ev 9.74

PM7_Energy_Gap_ev 10.574

PM7_Global_Hardness_ev 5.287

PM7_Global_Softness_ev 0.18914318138831096

PM7_Chemical_Potential_ev -4.453

PM7_Electronigativity_ev 4.453

PM7_Back_Donation_Energy_ev -1.32175

PM7_Electrophilicity_ev 1.875279837336864

OPENEYE_Name (~{Z})-icos-14-en-10-one

SMILES C(=CCCCCC)CCCC(=O)CCCCCCCCC

Canonical_SMILES CCCCCCCCCC(=O)CCC/C=CCCCCC

InChI 1/C20H38O/c1-3-5-7-9-11-13-15-17-19-20(21)18-16-14-12-10-8-6-4-2/h11,13H,3-10,12,14-19H2,1-2H3

InChI_3D 1S/C20H38O/c1-3-5-7-9-11-13-15-17-19-20(21)18-16-14-12-10-8-6-4-2/h11,13H,3-10,12,14-19H2,1-2H3/b13-11-

AuxInfo 1/0/N:4,5,10,11,15,16,13,18,7,20,2,19,1,17,6,14,12,9,8,3,21/rA:59nCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s3;s4;s5;s6s8;s7;s9;s10s13;s11;s14;s16;s17;s18s19;d3;s1;s2;s4;s4;s4;s5;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;s17;s18;s18;s19;s19;s20;s20;/rC:;-.5,-.866,0;-2,3.4641,0;2,-5.1962,0;2.5,11.2583,0;-.5,.866,0;0,-1.7321,0;-1.5,2.5981,0;-1.5,4.3301,0;1.5,-4.3301,0;2,10.3923,0;-1,1.7321,0;.5,-2.5981,0;-1,5.1962,0;1,-3.4641,0;1.5,9.5263,0;-.5,6.0622,0;1,8.6603,0;0,6.9282,0;.5,7.7942,0;-3,3.4641,0;.5,0,0;-1,-.866,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;2.933,11.0083,0;2.067,11.5083,0;2.75,11.6913,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.067,4.0801,0;-1.933,4.5801,0;1.933,-4.0801,0;1.067,-4.5801,0;1.567,10.6423,0;2.433,10.1423,0;-.567,1.9821,0;-1.433,1.4821,0;.067,-2.8481,0;.933,-2.3481,0;-.567,4.9462,0;-1.433,5.4462,0;1.433,-3.2141,0;.567,-3.7141,0;1.067,9.7763,0;1.933,9.2763,0;-.067,5.8122,0;-.933,6.3122,0;.567,8.9103,0;1.433,8.4103,0;.433,6.6782,0;-.433,7.1782,0;.067,8.0442,0;.933,7.5442,0;

Duplicates ChEBI179668

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179668.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179668.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179668.sdf

Formula	C₂₀H₃₈O
MW	294.52
InChIKey	IQOHODMCQFHPFM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	58
Rotat_Bonds	16
Unbranched_Chain	10
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	7.32
logP	7.003
PSA	17.07
MR	97.98
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.14933
PM7_Total_Energy_ev	-3266.61425
PM7_Electronic_Energy_ev	-27319.08385
PM7_Dipole_Debye	3.06094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.74
PM7_LUMO_Energy_ev	0.834
PM7_COSMO_Area_square_ang	382.8
PM7_COSMO_Volue_cubic_ang	465.2
PM7_Electron_Affinity_ev	-0.834
PM7_Ionization_Energy_ev	9.74
PM7_Energy_Gap_ev	10.574
PM7_Global_Hardness_ev	5.287
PM7_Global_Softness_ev	0.18914318138831096
PM7_Chemical_Potential_ev	-4.453
PM7_Electronigativity_ev	4.453
PM7_Back_Donation_Energy_ev	-1.32175
PM7_Electrophilicity_ev	1.875279837336864
OPENEYE_Name	(~{Z})-icos-14-en-10-one
SMILES	C(=CCCCCC)CCCC(=O)CCCCCCCCC
Canonical_SMILES	CCCCCCCCCC(=O)CCC/C=CCCCCC
InChI	1/C20H38O/c1-3-5-7-9-11-13-15-17-19-20(21)18-16-14-12-10-8-6-4-2/h11,13H,3-10,12,14-19H2,1-2H3
InChI_3D	1S/C20H38O/c1-3-5-7-9-11-13-15-17-19-20(21)18-16-14-12-10-8-6-4-2/h11,13H,3-10,12,14-19H2,1-2H3/b13-11-
AuxInfo	1/0/N:4,5,10,11,15,16,13,18,7,20,2,19,1,17,6,14,12,9,8,3,21/rA:59nCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s3;s4;s5;s6s8;s7;s9;s10s13;s11;s14;s16;s17;s18s19;d3;s1;s2;s4;s4;s4;s5;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;s17;s18;s18;s19;s19;s20;s20;/rC:;-.5,-.866,0;-2,3.4641,0;2,-5.1962,0;2.5,11.2583,0;-.5,.866,0;0,-1.7321,0;-1.5,2.5981,0;-1.5,4.3301,0;1.5,-4.3301,0;2,10.3923,0;-1,1.7321,0;.5,-2.5981,0;-1,5.1962,0;1,-3.4641,0;1.5,9.5263,0;-.5,6.0622,0;1,8.6603,0;0,6.9282,0;.5,7.7942,0;-3,3.4641,0;.5,0,0;-1,-.866,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;2.933,11.0083,0;2.067,11.5083,0;2.75,11.6913,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-1.067,4.0801,0;-1.933,4.5801,0;1.933,-4.0801,0;1.067,-4.5801,0;1.567,10.6423,0;2.433,10.1423,0;-.567,1.9821,0;-1.433,1.4821,0;.067,-2.8481,0;.933,-2.3481,0;-.567,4.9462,0;-1.433,5.4462,0;1.433,-3.2141,0;.567,-3.7141,0;1.067,9.7763,0;1.933,9.2763,0;-.067,5.8122,0;-.933,6.3122,0;.567,8.9103,0;1.433,8.4103,0;.433,6.6782,0;-.433,7.1782,0;.067,8.0442,0;.933,7.5442,0;
Duplicates	ChEBI179668
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179668.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179668.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179668.sdf