CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179290_s0 (95302)

Formula C₁₉H₃₈O

MW 282.51

InChIKey FUVQABBYCOUMQQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 57

Rotat_Bonds 15

Unbranched_Chain 11

Chiral_Centers 1

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 7.78

logP 6.6928

PSA 17.07

MR 93.647

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.5499

PM7_Total_Energy_ev -3144.41707

PM7_Electronic_Energy_ev -23071.86871

PM7_Dipole_Debye 3.18904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.095

PM7_LUMO_Energy_ev 0.817

PM7_COSMO_Area_square_ang 414.29

PM7_COSMO_Volue_cubic_ang 435.51

PM7_Electron_Affinity_ev -0.817

PM7_Ionization_Energy_ev 10.095

PM7_Energy_Gap_ev 10.912

PM7_Global_Hardness_ev 5.456

PM7_Global_Softness_ev 0.18328445747800587

PM7_Chemical_Potential_ev -4.639

PM7_Electronigativity_ev 4.639

PM7_Back_Donation_Energy_ev -1.364

PM7_Electrophilicity_ev 1.9721701796187683

OPENEYE_Name (14~{R})-14-methyloctadecan-2-one

SMILES C(=O)(C)CCCCCCCCCCCC(C)CCCC

Canonical_SMILES CCCC[C@H](CCCCCCCCCCCC(=O)C)C

InChI 1/C19H38O/c1-4-5-15-18(2)16-13-11-9-7-6-8-10-12-14-17-19(3)20/h18H,4-17H2,1-3H3

InChI_3D 1S/C19H38O/c1-4-5-15-18(2)16-13-11-9-7-6-8-10-12-14-17-19(3)20/h18H,4-17H2,1-3H3/t18-/m1/s1

AuxInfo 1/0/N:3,4,2,6,8,12,13,11,14,10,15,9,16,7,17,18,5,19,1,20/rA:58cCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s3;s5;s6;s7;s9;s10;s11;s12;s13;s14;s15;s8;s16;s4s17s18;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;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;/rC:;-.5,-.866,0;-8,13.8564,0;-5.134,10.8923,0;-.5,.866,0;-7.5,12.9904,0;-1,1.7321,0;-7,12.1244,0;-1.5,2.5981,0;-2,3.4641,0;-2.5,4.3301,0;-3,5.1962,0;-3.5,6.0622,0;-4,6.9282,0;-4.5,7.7942,0;-5,8.6603,0;-6.5,11.2583,0;-5.5,9.5263,0;-6,10.3923,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-7.567,14.1064,0;-8.433,13.6064,0;-8.25,14.2894,0;-4.884,10.4593,0;-5.384,11.3253,0;-4.701,11.1423,0;-.933,.616,0;-.067,1.116,0;-7.933,12.7404,0;-7.067,13.2404,0;-1.433,1.4821,0;-.567,1.9821,0;-7.433,11.8744,0;-6.567,12.3744,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.933,4.0801,0;-2.067,4.5801,0;-3.433,4.9462,0;-2.567,5.4462,0;-3.067,6.3122,0;-3.933,5.8122,0;-3.567,7.1782,0;-4.433,6.6782,0;-4.067,8.0442,0;-4.933,7.5442,0;-4.567,8.9103,0;-5.433,8.4103,0;-6.933,11.0083,0;-6.067,11.5083,0;-5.067,9.7763,0;-5.933,9.2763,0;-6.433,10.1423,0;

Duplicates ChEBI179290_s0;ChEBI179294

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179290_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179290_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179290_s0.sdf

Formula	C₁₉H₃₈O
MW	282.51
InChIKey	FUVQABBYCOUMQQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	57
Rotat_Bonds	15
Unbranched_Chain	11
Chiral_Centers	1
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	7.78
logP	6.6928
PSA	17.07
MR	93.647
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.5499
PM7_Total_Energy_ev	-3144.41707
PM7_Electronic_Energy_ev	-23071.86871
PM7_Dipole_Debye	3.18904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.095
PM7_LUMO_Energy_ev	0.817
PM7_COSMO_Area_square_ang	414.29
PM7_COSMO_Volue_cubic_ang	435.51
PM7_Electron_Affinity_ev	-0.817
PM7_Ionization_Energy_ev	10.095
PM7_Energy_Gap_ev	10.912
PM7_Global_Hardness_ev	5.456
PM7_Global_Softness_ev	0.18328445747800587
PM7_Chemical_Potential_ev	-4.639
PM7_Electronigativity_ev	4.639
PM7_Back_Donation_Energy_ev	-1.364
PM7_Electrophilicity_ev	1.9721701796187683
OPENEYE_Name	(14~{R})-14-methyloctadecan-2-one
SMILES	C(=O)(C)CCCCCCCCCCCC(C)CCCC
Canonical_SMILES	CCCC[C@H](CCCCCCCCCCCC(=O)C)C
InChI	1/C19H38O/c1-4-5-15-18(2)16-13-11-9-7-6-8-10-12-14-17-19(3)20/h18H,4-17H2,1-3H3
InChI_3D	1S/C19H38O/c1-4-5-15-18(2)16-13-11-9-7-6-8-10-12-14-17-19(3)20/h18H,4-17H2,1-3H3/t18-/m1/s1
AuxInfo	1/0/N:3,4,2,6,8,12,13,11,14,10,15,9,16,7,17,18,5,19,1,20/rA:58cCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s3;s5;s6;s7;s9;s10;s11;s12;s13;s14;s15;s8;s16;s4s17s18;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;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;/rC:;-.5,-.866,0;-8,13.8564,0;-5.134,10.8923,0;-.5,.866,0;-7.5,12.9904,0;-1,1.7321,0;-7,12.1244,0;-1.5,2.5981,0;-2,3.4641,0;-2.5,4.3301,0;-3,5.1962,0;-3.5,6.0622,0;-4,6.9282,0;-4.5,7.7942,0;-5,8.6603,0;-6.5,11.2583,0;-5.5,9.5263,0;-6,10.3923,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-7.567,14.1064,0;-8.433,13.6064,0;-8.25,14.2894,0;-4.884,10.4593,0;-5.384,11.3253,0;-4.701,11.1423,0;-.933,.616,0;-.067,1.116,0;-7.933,12.7404,0;-7.067,13.2404,0;-1.433,1.4821,0;-.567,1.9821,0;-7.433,11.8744,0;-6.567,12.3744,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.933,4.0801,0;-2.067,4.5801,0;-3.433,4.9462,0;-2.567,5.4462,0;-3.067,6.3122,0;-3.933,5.8122,0;-3.567,7.1782,0;-4.433,6.6782,0;-4.067,8.0442,0;-4.933,7.5442,0;-4.567,8.9103,0;-5.433,8.4103,0;-6.933,11.0083,0;-6.067,11.5083,0;-5.067,9.7763,0;-5.933,9.2763,0;-6.433,10.1423,0;
Duplicates	ChEBI179290_s0;ChEBI179294
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179290_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179290_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179290_s0.sdf