CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180265_t1 (96151)

Formula C₂₀H₃₈O₂

MW 310.52

InChIKey HMUUFHFCMCIXFI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 59

Rotat_Bonds 17

Unbranched_Chain 14

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.63

logP 6.8887

PSA 37.3

MR 99.5518

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.4991

PM7_Total_Energy_ev -3562.09895

PM7_Electronic_Energy_ev -25892.57471

PM7_Dipole_Debye 5.97678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.71

PM7_LUMO_Energy_ev 0.021

PM7_COSMO_Area_square_ang 438.86

PM7_COSMO_Volue_cubic_ang 456.57

PM7_Electron_Affinity_ev -0.021

PM7_Ionization_Energy_ev 9.71

PM7_Energy_Gap_ev 9.731

PM7_Global_Hardness_ev 4.8655

PM7_Global_Softness_ev 0.2055287226389888

PM7_Chemical_Potential_ev -4.8445

PM7_Electronigativity_ev 4.8445

PM7_Back_Donation_Energy_ev -1.216375

PM7_Electrophilicity_ev 2.411795319083342

OPENEYE_Name (~{Z})-6-hydroxyicos-5-en-4-one

SMILES C(=O)(C=C(CCCCCCCCCCCCCC)O)CCC

Canonical_SMILES CCCCCCCCCCCCCC/C(=C/C(=O)CCC)/O

InChI 1/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-20(22)18-19(21)16-4-2/h18,22H,3-17H2,1-2H3

InChI_3D 1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-20(22)18-19(21)16-4-2/h18,22H,3-17H2,1-2H3/b20-18-

AuxInfo 1/0/N:4,3,9,8,11,13,15,17,19,20,18,16,14,12,10,6,7,5,1,2,21,22/rA:60nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1w2;s1;s2;s3s6;s4;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;d1;s2;s3;s3;s3;s4;s4;s4;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;s22;/rC:;0,-1.7321,0;-1.5,2.5981,0;14,-1.7321,0;-.5,-.866,0;-.5,.866,0;1,-1.7321,0;-1,1.7321,0;13,-1.7321,0;2,-1.7321,0;12,-1.7321,0;3,-1.7321,0;11,-1.7321,0;4,-1.7321,0;10,-1.7321,0;5,-1.7321,0;9,-1.7321,0;6,-1.7321,0;8,-1.7321,0;7,-1.7321,0;1,0,0;-.5,-2.5981,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;14,-1.2321,0;14,-2.2321,0;14.5,-1.7321,0;-1,-.866,0;-.067,1.116,0;-.933,.616,0;1,-1.2321,0;1,-2.2321,0;-1.433,1.4821,0;-.567,1.9821,0;13,-2.2321,0;13,-1.2321,0;2,-1.2321,0;2,-2.2321,0;12,-2.2321,0;12,-1.2321,0;3,-1.2321,0;3,-2.2321,0;11,-2.2321,0;11,-1.2321,0;4,-1.2321,0;4,-2.2321,0;10,-2.2321,0;10,-1.2321,0;5,-1.2321,0;5,-2.2321,0;9,-2.2321,0;9,-1.2321,0;6,-1.2321,0;6,-2.2321,0;8,-2.2321,0;8,-1.2321,0;7,-1.2321,0;7,-2.2321,0;-.25,-3.0311,0;

Duplicates ChEBI180265_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180265_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180265_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180265_t1.sdf

Formula	C₂₀H₃₈O₂
MW	310.52
InChIKey	HMUUFHFCMCIXFI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	59
Rotat_Bonds	17
Unbranched_Chain	14
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.63
logP	6.8887
PSA	37.3
MR	99.5518
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.4991
PM7_Total_Energy_ev	-3562.09895
PM7_Electronic_Energy_ev	-25892.57471
PM7_Dipole_Debye	5.97678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.71
PM7_LUMO_Energy_ev	0.021
PM7_COSMO_Area_square_ang	438.86
PM7_COSMO_Volue_cubic_ang	456.57
PM7_Electron_Affinity_ev	-0.021
PM7_Ionization_Energy_ev	9.71
PM7_Energy_Gap_ev	9.731
PM7_Global_Hardness_ev	4.8655
PM7_Global_Softness_ev	0.2055287226389888
PM7_Chemical_Potential_ev	-4.8445
PM7_Electronigativity_ev	4.8445
PM7_Back_Donation_Energy_ev	-1.216375
PM7_Electrophilicity_ev	2.411795319083342
OPENEYE_Name	(~{Z})-6-hydroxyicos-5-en-4-one
SMILES	C(=O)(C=C(CCCCCCCCCCCCCC)O)CCC
Canonical_SMILES	CCCCCCCCCCCCCC/C(=C/C(=O)CCC)/O
InChI	1/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-20(22)18-19(21)16-4-2/h18,22H,3-17H2,1-2H3
InChI_3D	1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-20(22)18-19(21)16-4-2/h18,22H,3-17H2,1-2H3/b20-18-
AuxInfo	1/0/N:4,3,9,8,11,13,15,17,19,20,18,16,14,12,10,6,7,5,1,2,21,22/rA:60nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1w2;s1;s2;s3s6;s4;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;d1;s2;s3;s3;s3;s4;s4;s4;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;s22;/rC:;0,-1.7321,0;-1.5,2.5981,0;14,-1.7321,0;-.5,-.866,0;-.5,.866,0;1,-1.7321,0;-1,1.7321,0;13,-1.7321,0;2,-1.7321,0;12,-1.7321,0;3,-1.7321,0;11,-1.7321,0;4,-1.7321,0;10,-1.7321,0;5,-1.7321,0;9,-1.7321,0;6,-1.7321,0;8,-1.7321,0;7,-1.7321,0;1,0,0;-.5,-2.5981,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;14,-1.2321,0;14,-2.2321,0;14.5,-1.7321,0;-1,-.866,0;-.067,1.116,0;-.933,.616,0;1,-1.2321,0;1,-2.2321,0;-1.433,1.4821,0;-.567,1.9821,0;13,-2.2321,0;13,-1.2321,0;2,-1.2321,0;2,-2.2321,0;12,-2.2321,0;12,-1.2321,0;3,-1.2321,0;3,-2.2321,0;11,-2.2321,0;11,-1.2321,0;4,-1.2321,0;4,-2.2321,0;10,-2.2321,0;10,-1.2321,0;5,-1.2321,0;5,-2.2321,0;9,-2.2321,0;9,-1.2321,0;6,-1.2321,0;6,-2.2321,0;8,-2.2321,0;8,-1.2321,0;7,-1.2321,0;7,-2.2321,0;-.25,-3.0311,0;
Duplicates	ChEBI180265_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180265_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180265_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180265_t1.sdf