CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187308 (101739)

Formula C₁₉H₃₆O

MW 280.49

InChIKey LLUGFFSGUQULMF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 55

Rotat_Bonds 15

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 6.83

logP 6.6129

PSA 17.07

MR 93.173

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.9617

PM7_Total_Energy_ev -3116.65708

PM7_Electronic_Energy_ev -22718.18332

PM7_Dipole_Debye 2.79686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.722

PM7_LUMO_Energy_ev 0.84

PM7_COSMO_Area_square_ang 410.17

PM7_COSMO_Volue_cubic_ang 427.44

PM7_Electron_Affinity_ev -0.84

PM7_Ionization_Energy_ev 9.722

PM7_Energy_Gap_ev 10.562

PM7_Global_Hardness_ev 5.281

PM7_Global_Softness_ev 0.1893580761219466

PM7_Chemical_Potential_ev -4.441

PM7_Electronigativity_ev 4.441

PM7_Back_Donation_Energy_ev -1.32025

PM7_Electrophilicity_ev 1.8673055292558227

OPENEYE_Name (~{Z})-nonadec-12-en-9-one

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

Canonical_SMILES CCCCCCCCC(=O)CC/C=CCCCCCC

InChI 1/C19H36O/c1-3-5-7-9-11-12-14-16-18-19(20)17-15-13-10-8-6-4-2/h12,14H,3-11,13,15-18H2,1-2H3

InChI_3D 1S/C19H36O/c1-3-5-7-9-11-12-14-16-18-19(20)17-15-13-10-8-6-4-2/h12,14H,3-11,13,15-18H2,1-2H3/b14-12-

AuxInfo 1/0/N:4,5,10,11,14,15,16,18,12,19,7,2,17,1,13,6,9,8,3,20/rA:56nCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3s6;s3;s4;s5;s7;s9;s10;s11;s12s14;s13;s15;s17s18;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;/rC:;-.5,-.866,0;-1.5,2.5981,0;-6.5,-.866,0;2.5,9.5263,0;-.5,.866,0;-1.5,-.866,0;-1,1.7321,0;-1,3.4641,0;-5.5,-.866,0;2,8.6603,0;-2.5,-.866,0;-.5,4.3301,0;-4.5,-.866,0;1.5,7.7942,0;-3.5,-.866,0;0,5.1962,0;1,6.9282,0;.5,6.0622,0;-2.5,2.5981,0;.5,0,0;-.25,-1.299,0;-6.5,-.366,0;-6.5,-1.366,0;-7,-.866,0;2.933,9.2763,0;2.067,9.7763,0;2.75,9.9593,0;-.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;1.567,8.9103,0;2.433,8.4103,0;-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;1.067,8.0442,0;1.933,7.5442,0;-3.5,-.366,0;-3.5,-1.366,0;.433,4.9462,0;-.433,5.4462,0;.567,7.1782,0;1.433,6.6782,0;.933,5.8122,0;.067,6.3122,0;

Duplicates ChEBI187308

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187308.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187308.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187308.sdf

Formula	C₁₉H₃₆O
MW	280.49
InChIKey	LLUGFFSGUQULMF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	55
Rotat_Bonds	15
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	6.83
logP	6.6129
PSA	17.07
MR	93.173
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.9617
PM7_Total_Energy_ev	-3116.65708
PM7_Electronic_Energy_ev	-22718.18332
PM7_Dipole_Debye	2.79686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.722
PM7_LUMO_Energy_ev	0.84
PM7_COSMO_Area_square_ang	410.17
PM7_COSMO_Volue_cubic_ang	427.44
PM7_Electron_Affinity_ev	-0.84
PM7_Ionization_Energy_ev	9.722
PM7_Energy_Gap_ev	10.562
PM7_Global_Hardness_ev	5.281
PM7_Global_Softness_ev	0.1893580761219466
PM7_Chemical_Potential_ev	-4.441
PM7_Electronigativity_ev	4.441
PM7_Back_Donation_Energy_ev	-1.32025
PM7_Electrophilicity_ev	1.8673055292558227
OPENEYE_Name	(~{Z})-nonadec-12-en-9-one
SMILES	C(=CCCCCCC)CCC(=O)CCCCCCCC
Canonical_SMILES	CCCCCCCCC(=O)CC/C=CCCCCCC
InChI	1/C19H36O/c1-3-5-7-9-11-12-14-16-18-19(20)17-15-13-10-8-6-4-2/h12,14H,3-11,13,15-18H2,1-2H3
InChI_3D	1S/C19H36O/c1-3-5-7-9-11-12-14-16-18-19(20)17-15-13-10-8-6-4-2/h12,14H,3-11,13,15-18H2,1-2H3/b14-12-
AuxInfo	1/0/N:4,5,10,11,14,15,16,18,12,19,7,2,17,1,13,6,9,8,3,20/rA:56nCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3s6;s3;s4;s5;s7;s9;s10;s11;s12s14;s13;s15;s17s18;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;/rC:;-.5,-.866,0;-1.5,2.5981,0;-6.5,-.866,0;2.5,9.5263,0;-.5,.866,0;-1.5,-.866,0;-1,1.7321,0;-1,3.4641,0;-5.5,-.866,0;2,8.6603,0;-2.5,-.866,0;-.5,4.3301,0;-4.5,-.866,0;1.5,7.7942,0;-3.5,-.866,0;0,5.1962,0;1,6.9282,0;.5,6.0622,0;-2.5,2.5981,0;.5,0,0;-.25,-1.299,0;-6.5,-.366,0;-6.5,-1.366,0;-7,-.866,0;2.933,9.2763,0;2.067,9.7763,0;2.75,9.9593,0;-.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;1.567,8.9103,0;2.433,8.4103,0;-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;1.067,8.0442,0;1.933,7.5442,0;-3.5,-.366,0;-3.5,-1.366,0;.433,4.9462,0;-.433,5.4462,0;.567,7.1782,0;1.433,6.6782,0;.933,5.8122,0;.067,6.3122,0;
Duplicates	ChEBI187308
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187308.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187308.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187308.sdf