CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30824 (8957)

Formula C₁₈H₃₆

MW 252.48

InChIKey CCCMONHAUSKTEQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 15

Unbranched_Chain 18

Chiral_Centers 0

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 9.57

logP 7.0438

PSA 0

MR 88.166

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.41433

PM7_Total_Energy_ev -2698.45154

PM7_Electronic_Energy_ev -19188.21213

PM7_Dipole_Debye 0.55275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.104

PM7_LUMO_Energy_ev 1.101

PM7_COSMO_Area_square_ang 392.26

PM7_COSMO_Volue_cubic_ang 403.08

PM7_Electron_Affinity_ev -1.101

PM7_Ionization_Energy_ev 10.104

PM7_Energy_Gap_ev 11.205

PM7_Global_Hardness_ev 5.6025

PM7_Global_Softness_ev 0.178491744756805

PM7_Chemical_Potential_ev -4.5015

PM7_Electronigativity_ev 4.5015

PM7_Back_Donation_Energy_ev -1.400625

PM7_Electrophilicity_ev 1.808433935742972

OPENEYE_Name octadec-1-ene

SMILES C=CCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCC=C

InChI 1/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3H,1,4-18H2,2H3

InChI_3D 1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3H,1,4-18H2,2H3

AuxInfo 1/0/N:1,3,2,5,4,7,6,9,8,11,10,13,12,15,14,17,16,18/rA:54nCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;s1;s1;s2;s3;s3;s3;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;/rC:;1,0,0;9,13.8564,0;1.5,.866,0;8.5,12.9904,0;2,1.7321,0;8,12.1244,0;2.5,2.5981,0;7.5,11.2583,0;3,3.4641,0;7,10.3923,0;3.5,4.3301,0;6.5,9.5263,0;4,5.1962,0;6,8.6603,0;4.5,6.0622,0;5.5,7.7942,0;5,6.9282,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;8.567,14.1064,0;9.433,13.6064,0;9.25,14.2894,0;1.067,1.116,0;1.933,.616,0;8.933,12.7404,0;8.067,13.2404,0;1.567,1.9821,0;2.433,1.4821,0;8.433,11.8744,0;7.567,12.3744,0;2.067,2.8481,0;2.933,2.3481,0;7.933,11.0083,0;7.067,11.5083,0;2.567,3.7141,0;3.433,3.2141,0;7.433,10.1423,0;6.567,10.6423,0;3.067,4.5801,0;3.933,4.0801,0;6.933,9.2763,0;6.067,9.7763,0;3.567,5.4462,0;4.433,4.9462,0;6.433,8.4103,0;5.567,8.9103,0;4.067,6.3122,0;4.933,5.8122,0;5.933,7.5442,0;5.067,8.0442,0;4.567,7.1782,0;5.433,6.6782,0;

Duplicates ChEBI30824

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30824.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30824.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30824.sdf

Formula	C₁₈H₃₆
MW	252.48
InChIKey	CCCMONHAUSKTEQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	15
Unbranched_Chain	18
Chiral_Centers	0
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	9.57
logP	7.0438
PSA	0
MR	88.166
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.41433
PM7_Total_Energy_ev	-2698.45154
PM7_Electronic_Energy_ev	-19188.21213
PM7_Dipole_Debye	0.55275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.104
PM7_LUMO_Energy_ev	1.101
PM7_COSMO_Area_square_ang	392.26
PM7_COSMO_Volue_cubic_ang	403.08
PM7_Electron_Affinity_ev	-1.101
PM7_Ionization_Energy_ev	10.104
PM7_Energy_Gap_ev	11.205
PM7_Global_Hardness_ev	5.6025
PM7_Global_Softness_ev	0.178491744756805
PM7_Chemical_Potential_ev	-4.5015
PM7_Electronigativity_ev	4.5015
PM7_Back_Donation_Energy_ev	-1.400625
PM7_Electrophilicity_ev	1.808433935742972
OPENEYE_Name	octadec-1-ene
SMILES	C=CCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCC=C
InChI	1/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3H,1,4-18H2,2H3
InChI_3D	1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3H,1,4-18H2,2H3
AuxInfo	1/0/N:1,3,2,5,4,7,6,9,8,11,10,13,12,15,14,17,16,18/rA:54nCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;s1;s1;s2;s3;s3;s3;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;/rC:;1,0,0;9,13.8564,0;1.5,.866,0;8.5,12.9904,0;2,1.7321,0;8,12.1244,0;2.5,2.5981,0;7.5,11.2583,0;3,3.4641,0;7,10.3923,0;3.5,4.3301,0;6.5,9.5263,0;4,5.1962,0;6,8.6603,0;4.5,6.0622,0;5.5,7.7942,0;5,6.9282,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;8.567,14.1064,0;9.433,13.6064,0;9.25,14.2894,0;1.067,1.116,0;1.933,.616,0;8.933,12.7404,0;8.067,13.2404,0;1.567,1.9821,0;2.433,1.4821,0;8.433,11.8744,0;7.567,12.3744,0;2.067,2.8481,0;2.933,2.3481,0;7.933,11.0083,0;7.067,11.5083,0;2.567,3.7141,0;3.433,3.2141,0;7.433,10.1423,0;6.567,10.6423,0;3.067,4.5801,0;3.933,4.0801,0;6.933,9.2763,0;6.067,9.7763,0;3.567,5.4462,0;4.433,4.9462,0;6.433,8.4103,0;5.567,8.9103,0;4.067,6.3122,0;4.933,5.8122,0;5.933,7.5442,0;5.067,8.0442,0;4.567,7.1782,0;5.433,6.6782,0;
Duplicates	ChEBI30824
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30824.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30824.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30824.sdf