CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10115 (4660)

Formula C₁₅H₂₄

MW 204.35

InChIKey KKOXKGNSUHTUBV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 2

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 0

XLogP3 0

XLogP 4.7

logP 4.8913

PSA 0

MR 70.683

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.35423

PM7_Total_Energy_ev -2166.48942

PM7_Electronic_Energy_ev -15071.61823

PM7_Dipole_Debye 0.79961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.637

PM7_LUMO_Energy_ev 0.494

PM7_COSMO_Area_square_ang 281.36

PM7_COSMO_Volue_cubic_ang 307.61

PM7_Electron_Affinity_ev -0.494

PM7_Ionization_Energy_ev 8.637

PM7_Energy_Gap_ev 9.131

PM7_Global_Hardness_ev 4.5655

PM7_Global_Softness_ev 0.21903405979629834

PM7_Chemical_Potential_ev -4.0715

PM7_Electronigativity_ev 4.0715

PM7_Back_Donation_Energy_ev -1.141375

PM7_Electrophilicity_ev 1.8154760979082247

OPENEYE_Name (5~{R})-5-[(1~{S})-1,5-dimethylhex-4-enyl]-2-methyl-cyclohexa-1,3-diene

SMILES C1=CC(CC=C1C)C(C)CCC=C(C)C

Canonical_SMILES CC(=CCC[C@@H]([C@H]1CC=C(C=C1)C)C)C

InChI 1/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3

InChI_3D 1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15+/m0/s1

AuxInfo 1/0/N:10,11,9,12,13,5,14,1,3,2,7,6,4,15,8/E:(1,2)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s3;s2s7;s4;s6;s6;;s5;s13;s8s12s14;s1;s2;s3;s5;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;/rC:0,1.0052,0;.8675,1.5129,0;.8675,-.4975,0;;3.3771,5.4623,0;4.3626,5.6321,0;1.735,0,0;1.735,1.0052,0;-.8653,-.5013,0;4.7083,6.5704,0;5.0024,4.8635,0;3.2783,2.3016,0;3.0314,4.524,0;2.6857,3.5856,0;2.34,2.6473,0;-.4337,1.2539,0;.8675,2.0129,0;.8675,-.9975,0;3.0573,5.8466,0;2.2275,.0863,0;1.9051,-.4702,0;2.2272,.9174,0;-1.1159,-.0686,0;-1.2979,-.7519,0;-.6147,-.9339,0;4.2392,6.7433,0;5.1775,6.3976,0;4.8812,7.0396,0;5.3867,5.1834,0;4.6181,4.5436,0;5.3223,4.4792,0;3.1055,1.8324,0;3.4512,2.7708,0;3.7475,2.1287,0;3.5006,4.3511,0;2.5623,4.6968,0;3.1549,3.4128,0;2.2165,3.7585,0;1.8708,2.8202,0;

Duplicates ChEBI10115;ChEBI71688;ChEBI583099

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10115.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10115.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10115.sdf

Formula	C₁₅H₂₄
MW	204.35
InChIKey	KKOXKGNSUHTUBV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	2
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	0
XLogP3	0
XLogP	4.7
logP	4.8913
PSA	0
MR	70.683
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.35423
PM7_Total_Energy_ev	-2166.48942
PM7_Electronic_Energy_ev	-15071.61823
PM7_Dipole_Debye	0.79961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.637
PM7_LUMO_Energy_ev	0.494
PM7_COSMO_Area_square_ang	281.36
PM7_COSMO_Volue_cubic_ang	307.61
PM7_Electron_Affinity_ev	-0.494
PM7_Ionization_Energy_ev	8.637
PM7_Energy_Gap_ev	9.131
PM7_Global_Hardness_ev	4.5655
PM7_Global_Softness_ev	0.21903405979629834
PM7_Chemical_Potential_ev	-4.0715
PM7_Electronigativity_ev	4.0715
PM7_Back_Donation_Energy_ev	-1.141375
PM7_Electrophilicity_ev	1.8154760979082247
OPENEYE_Name	(5~{R})-5-[(1~{S})-1,5-dimethylhex-4-enyl]-2-methyl-cyclohexa-1,3-diene
SMILES	C1=CC(CC=C1C)C(C)CCC=C(C)C
Canonical_SMILES	CC(=CCC[C@@H]([C@H]1CC=C(C=C1)C)C)C
InChI	1/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3
InChI_3D	1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15+/m0/s1
AuxInfo	1/0/N:10,11,9,12,13,5,14,1,3,2,7,6,4,15,8/E:(1,2)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s3;s2s7;s4;s6;s6;;s5;s13;s8s12s14;s1;s2;s3;s5;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;/rC:0,1.0052,0;.8675,1.5129,0;.8675,-.4975,0;;3.3771,5.4623,0;4.3626,5.6321,0;1.735,0,0;1.735,1.0052,0;-.8653,-.5013,0;4.7083,6.5704,0;5.0024,4.8635,0;3.2783,2.3016,0;3.0314,4.524,0;2.6857,3.5856,0;2.34,2.6473,0;-.4337,1.2539,0;.8675,2.0129,0;.8675,-.9975,0;3.0573,5.8466,0;2.2275,.0863,0;1.9051,-.4702,0;2.2272,.9174,0;-1.1159,-.0686,0;-1.2979,-.7519,0;-.6147,-.9339,0;4.2392,6.7433,0;5.1775,6.3976,0;4.8812,7.0396,0;5.3867,5.1834,0;4.6181,4.5436,0;5.3223,4.4792,0;3.1055,1.8324,0;3.4512,2.7708,0;3.7475,2.1287,0;3.5006,4.3511,0;2.5623,4.6968,0;3.1549,3.4128,0;2.2165,3.7585,0;1.8708,2.8202,0;
Duplicates	ChEBI10115;ChEBI71688;ChEBI583099
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10115.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10115.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10115.sdf