CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188225 (102579)

Formula C₁₉H₃₈

MW 266.51

InChIKey NAEZQVWAWSVOSD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 56

Rotat_Bonds 15

Unbranched_Chain 13

Chiral_Centers 1

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 1

XLogP3 0

XLogP 9.88

logP 7.2898

PSA 0

MR 92.973

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.2692

PM7_Total_Energy_ev -2848.32603

PM7_Electronic_Energy_ev -21491.33247

PM7_Dipole_Debye 0.63267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.1

PM7_LUMO_Energy_ev 1.104

PM7_COSMO_Area_square_ang 402.66

PM7_COSMO_Volue_cubic_ang 425.21

PM7_Electron_Affinity_ev -1.104

PM7_Ionization_Energy_ev 10.1

PM7_Energy_Gap_ev 11.204

PM7_Global_Hardness_ev 5.602

PM7_Global_Softness_ev 0.1785076758300607

PM7_Chemical_Potential_ev -4.498

PM7_Electronigativity_ev 4.498

PM7_Back_Donation_Energy_ev -1.4005

PM7_Electrophilicity_ev 1.8057840057122456

OPENEYE_Name (14~{S})-14-methyloctadec-1-ene

SMILES C=CCCCCCCCCCCCC(C)CCCC

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

InChI 1/C19H38/c1-4-6-8-9-10-11-12-13-14-15-16-18-19(3)17-7-5-2/h4,19H,1,5-18H2,2-3H3

InChI_3D 1S/C19H38/c1-4-6-8-9-10-11-12-13-14-15-16-18-19(3)17-7-5-2/h4,19H,1,5-18H2,2-3H3/t19-/m0/s1

AuxInfo 1/0/N:1,3,4,2,6,5,8,7,9,10,11,12,13,14,15,16,17,18,19/rA:57cCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2;s3;s5;s6;s7;s9;s10;s11;s12;s13;s14;s15;s8;s16;s4s17s18;s1;s1;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:;1,0,0;9,13.8564,0;7.866,9.8923,0;1.5,.866,0;8.5,12.9904,0;2,1.7321,0;8,12.1244,0;2.5,2.5981,0;3,3.4641,0;3.5,4.3301,0;4,5.1962,0;4.5,6.0622,0;5,6.9282,0;5.5,7.7942,0;6,8.6603,0;7.5,11.2583,0;6.5,9.5263,0;7,10.3923,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;9.433,13.6064,0;8.567,14.1064,0;9.25,14.2894,0;8.116,10.3253,0;7.616,9.4593,0;8.299,9.6423,0;1.933,.616,0;1.067,1.116,0;8.067,13.2404,0;8.933,12.7404,0;2.433,1.4821,0;1.567,1.9821,0;7.567,12.3744,0;8.433,11.8744,0;2.933,2.3481,0;2.067,2.8481,0;3.433,3.2141,0;2.567,3.7141,0;3.933,4.0801,0;3.067,4.5801,0;4.433,4.9462,0;3.567,5.4462,0;4.933,5.8122,0;4.067,6.3122,0;5.433,6.6782,0;4.567,7.1782,0;5.933,7.5442,0;5.067,8.0442,0;6.433,8.4103,0;5.567,8.9103,0;7.067,11.5083,0;7.933,11.0083,0;6.933,9.2763,0;6.067,9.7763,0;6.567,10.6423,0;

Duplicates ChEBI188225

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188225.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188225.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188225.sdf

Formula	C₁₉H₃₈
MW	266.51
InChIKey	NAEZQVWAWSVOSD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	56
Rotat_Bonds	15
Unbranched_Chain	13
Chiral_Centers	1
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	1
XLogP3	0
XLogP	9.88
logP	7.2898
PSA	0
MR	92.973
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.2692
PM7_Total_Energy_ev	-2848.32603
PM7_Electronic_Energy_ev	-21491.33247
PM7_Dipole_Debye	0.63267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.1
PM7_LUMO_Energy_ev	1.104
PM7_COSMO_Area_square_ang	402.66
PM7_COSMO_Volue_cubic_ang	425.21
PM7_Electron_Affinity_ev	-1.104
PM7_Ionization_Energy_ev	10.1
PM7_Energy_Gap_ev	11.204
PM7_Global_Hardness_ev	5.602
PM7_Global_Softness_ev	0.1785076758300607
PM7_Chemical_Potential_ev	-4.498
PM7_Electronigativity_ev	4.498
PM7_Back_Donation_Energy_ev	-1.4005
PM7_Electrophilicity_ev	1.8057840057122456
OPENEYE_Name	(14~{S})-14-methyloctadec-1-ene
SMILES	C=CCCCCCCCCCCCC(C)CCCC
Canonical_SMILES	C=CCCCCCCCCCCC[C@H](CCCC)C
InChI	1/C19H38/c1-4-6-8-9-10-11-12-13-14-15-16-18-19(3)17-7-5-2/h4,19H,1,5-18H2,2-3H3
InChI_3D	1S/C19H38/c1-4-6-8-9-10-11-12-13-14-15-16-18-19(3)17-7-5-2/h4,19H,1,5-18H2,2-3H3/t19-/m0/s1
AuxInfo	1/0/N:1,3,4,2,6,5,8,7,9,10,11,12,13,14,15,16,17,18,19/rA:57cCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2;s3;s5;s6;s7;s9;s10;s11;s12;s13;s14;s15;s8;s16;s4s17s18;s1;s1;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:;1,0,0;9,13.8564,0;7.866,9.8923,0;1.5,.866,0;8.5,12.9904,0;2,1.7321,0;8,12.1244,0;2.5,2.5981,0;3,3.4641,0;3.5,4.3301,0;4,5.1962,0;4.5,6.0622,0;5,6.9282,0;5.5,7.7942,0;6,8.6603,0;7.5,11.2583,0;6.5,9.5263,0;7,10.3923,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;9.433,13.6064,0;8.567,14.1064,0;9.25,14.2894,0;8.116,10.3253,0;7.616,9.4593,0;8.299,9.6423,0;1.933,.616,0;1.067,1.116,0;8.067,13.2404,0;8.933,12.7404,0;2.433,1.4821,0;1.567,1.9821,0;7.567,12.3744,0;8.433,11.8744,0;2.933,2.3481,0;2.067,2.8481,0;3.433,3.2141,0;2.567,3.7141,0;3.933,4.0801,0;3.067,4.5801,0;4.433,4.9462,0;3.567,5.4462,0;4.933,5.8122,0;4.067,6.3122,0;5.433,6.6782,0;4.567,7.1782,0;5.933,7.5442,0;5.067,8.0442,0;6.433,8.4103,0;5.567,8.9103,0;7.067,11.5083,0;7.933,11.0083,0;6.933,9.2763,0;6.067,9.7763,0;6.567,10.6423,0;
Duplicates	ChEBI188225
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188225.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188225.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188225.sdf