CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179667 (95628)

Formula C₂₀H₃₈O

MW 294.52

InChIKey HVUBXNQWXJBVHB-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 -115.59483

PM7_Total_Energy_ev -3266.60067

PM7_Electronic_Energy_ev -27483.66367

PM7_Dipole_Debye 3.1436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.71

PM7_LUMO_Energy_ev 0.848

PM7_COSMO_Area_square_ang 384.1

PM7_COSMO_Volue_cubic_ang 471.77

PM7_Electron_Affinity_ev -0.848

PM7_Ionization_Energy_ev 9.71

PM7_Energy_Gap_ev 10.558

PM7_Global_Hardness_ev 5.279

PM7_Global_Softness_ev 0.18942981625307823

PM7_Chemical_Potential_ev -4.431

PM7_Electronigativity_ev 4.431

PM7_Back_Donation_Energy_ev -1.31975

PM7_Electrophilicity_ev 1.8596098692934269

OPENEYE_Name (~{Z})-icos-13-en-10-one

SMILES C(=CCCCCCC)CCC(=O)CCCCCCCCC

Canonical_SMILES CCCCCCCCCC(=O)CC/C=CCCCCCC

InChI 1/C20H38O/c1-3-5-7-9-11-13-15-17-19-20(21)18-16-14-12-10-8-6-4-2/h13,15H,3-12,14,16-19H2,1-2H3

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/h13,15H,3-12,14,16-19H2,1-2H3/b15-13-

AuxInfo 1/0/N:4,5,10,11,14,15,16,18,12,20,7,19,2,17,1,13,6,9,8,3,21/rA:59nCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3s6;s3;s4;s5;s7;s9;s10;s11;s12s14;s13;s15;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;-1.5,2.5981,0;-6.5,-.866,0;3,10.3923,0;-.5,.866,0;-1.5,-.866,0;-1,1.7321,0;-1,3.4641,0;-5.5,-.866,0;2.5,9.5263,0;-2.5,-.866,0;-.5,4.3301,0;-4.5,-.866,0;2,8.6603,0;-3.5,-.866,0;0,5.1962,0;1.5,7.7942,0;.5,6.0622,0;1,6.9282,0;-2.5,2.5981,0;.5,0,0;-.25,-1.299,0;-6.5,-.366,0;-6.5,-1.366,0;-7,-.866,0;3.433,10.1423,0;2.567,10.6423,0;3.25,10.8253,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-.567,3.2141,0;-1.433,3.7141,0;-5.5,-1.366,0;-5.5,-.366,0;2.067,9.7763,0;2.933,9.2763,0;-2.5,-.366,0;-2.5,-1.366,0;-.067,4.0801,0;-.933,4.5801,0;-4.5,-1.366,0;-4.5,-.366,0;1.567,8.9103,0;2.433,8.4103,0;-3.5,-.366,0;-3.5,-1.366,0;.433,4.9462,0;-.433,5.4462,0;1.067,8.0442,0;1.933,7.5442,0;.933,5.8122,0;.067,6.3122,0;.567,7.1782,0;1.433,6.6782,0;

Duplicates ChEBI179667

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179667.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179667.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179667.sdf

Formula	C₂₀H₃₈O
MW	294.52
InChIKey	HVUBXNQWXJBVHB-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	-115.59483
PM7_Total_Energy_ev	-3266.60067
PM7_Electronic_Energy_ev	-27483.66367
PM7_Dipole_Debye	3.1436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.71
PM7_LUMO_Energy_ev	0.848
PM7_COSMO_Area_square_ang	384.1
PM7_COSMO_Volue_cubic_ang	471.77
PM7_Electron_Affinity_ev	-0.848
PM7_Ionization_Energy_ev	9.71
PM7_Energy_Gap_ev	10.558
PM7_Global_Hardness_ev	5.279
PM7_Global_Softness_ev	0.18942981625307823
PM7_Chemical_Potential_ev	-4.431
PM7_Electronigativity_ev	4.431
PM7_Back_Donation_Energy_ev	-1.31975
PM7_Electrophilicity_ev	1.8596098692934269
OPENEYE_Name	(~{Z})-icos-13-en-10-one
SMILES	C(=CCCCCCC)CCC(=O)CCCCCCCCC
Canonical_SMILES	CCCCCCCCCC(=O)CC/C=CCCCCCC
InChI	1/C20H38O/c1-3-5-7-9-11-13-15-17-19-20(21)18-16-14-12-10-8-6-4-2/h13,15H,3-12,14,16-19H2,1-2H3
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/h13,15H,3-12,14,16-19H2,1-2H3/b15-13-
AuxInfo	1/0/N:4,5,10,11,14,15,16,18,12,20,7,19,2,17,1,13,6,9,8,3,21/rA:59nCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3s6;s3;s4;s5;s7;s9;s10;s11;s12s14;s13;s15;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;-1.5,2.5981,0;-6.5,-.866,0;3,10.3923,0;-.5,.866,0;-1.5,-.866,0;-1,1.7321,0;-1,3.4641,0;-5.5,-.866,0;2.5,9.5263,0;-2.5,-.866,0;-.5,4.3301,0;-4.5,-.866,0;2,8.6603,0;-3.5,-.866,0;0,5.1962,0;1.5,7.7942,0;.5,6.0622,0;1,6.9282,0;-2.5,2.5981,0;.5,0,0;-.25,-1.299,0;-6.5,-.366,0;-6.5,-1.366,0;-7,-.866,0;3.433,10.1423,0;2.567,10.6423,0;3.25,10.8253,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-.567,3.2141,0;-1.433,3.7141,0;-5.5,-1.366,0;-5.5,-.366,0;2.067,9.7763,0;2.933,9.2763,0;-2.5,-.366,0;-2.5,-1.366,0;-.067,4.0801,0;-.933,4.5801,0;-4.5,-1.366,0;-4.5,-.366,0;1.567,8.9103,0;2.433,8.4103,0;-3.5,-.366,0;-3.5,-1.366,0;.433,4.9462,0;-.433,5.4462,0;1.067,8.0442,0;1.933,7.5442,0;.933,5.8122,0;.067,6.3122,0;.567,7.1782,0;1.433,6.6782,0;
Duplicates	ChEBI179667
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179667.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179667.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179667.sdf