CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49237 (14200)

Formula C₁₅H₂₄

MW 204.35

InChIKey XBGUIVFBMBVUEG-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 3

Unbranched_Chain 3

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 0

XLogP3 0

XLogP 3.59

logP 5.1795

PSA 0

MR 70.683

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.50676

PM7_Total_Energy_ev -2166.7211

PM7_Electronic_Energy_ev -15823.89319

PM7_Dipole_Debye 0.95642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.717

PM7_LUMO_Energy_ev 1.369

PM7_COSMO_Area_square_ang 262.81

PM7_COSMO_Volue_cubic_ang 311.97

PM7_Electron_Affinity_ev -1.369

PM7_Ionization_Energy_ev 8.717

PM7_Energy_Gap_ev 10.086

PM7_Global_Hardness_ev 5.043

PM7_Global_Softness_ev 0.198294665873488

PM7_Chemical_Potential_ev -3.674

PM7_Electronigativity_ev 3.674

PM7_Back_Donation_Energy_ev -1.26075

PM7_Electrophilicity_ev 1.3383180646440611

OPENEYE_Name (4~{Z})-4-(1,5-dimethylhex-4-enylidene)-1-methyl-cyclohexene

SMILES C1=C(CCC(=C(C)CCC=C(C)C)C1)C

Canonical_SMILES CC(=CCC/C(=C1/CCC(=CC1)C)/C)C

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

InChI_3D 1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3/b15-14+

AuxInfo 1/0/N:12,13,10,11,14,4,15,1,8,7,9,6,2,5,3/E:(1,2)/rA:39nCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w3;d4;s1s3;s2;s3s8;s2;s5;s6;s6;s4;s5s14;s1;s4;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:;.8675,-.4975,0;.8675,1.5129,0;3.4656,4.0129,0;.8675,2.5129,0;4.3316,3.5129,0;0,1.0052,0;1.735,0,0;1.735,1.0052,0;.8675,-2.2475,0;.0015,3.0129,0;5.1976,4.0129,0;4.3316,2.5129,0;2.5996,3.5129,0;1.7335,3.0129,0;-.4326,-.2506,0;3.4656,4.5129,0;-.4922,.9174,0;-.1729,1.4744,0;2.2275,.0863,0;1.9051,-.4702,0;1.9079,1.4744,0;2.2272,.9174,0;1.3675,-2.2475,0;.3675,-2.2475,0;.8675,-2.7475,0;-.2485,2.5799,0;.2515,3.4459,0;-.4315,3.2629,0;4.9476,4.4459,0;5.4476,3.5799,0;5.6306,4.2629,0;4.8316,2.5129,0;3.8316,2.5129,0;4.3316,2.0129,0;2.8496,3.0799,0;2.3496,3.9459,0;1.4835,3.4459,0;1.9835,2.5799,0;

Duplicates ChEBI49237;ChEBI49238;ChEBI49239

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49237.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49237.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49237.sdf

Formula	C₁₅H₂₄
MW	204.35
InChIKey	XBGUIVFBMBVUEG-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	3
Unbranched_Chain	3
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	0
XLogP3	0
XLogP	3.59
logP	5.1795
PSA	0
MR	70.683
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.50676
PM7_Total_Energy_ev	-2166.7211
PM7_Electronic_Energy_ev	-15823.89319
PM7_Dipole_Debye	0.95642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.717
PM7_LUMO_Energy_ev	1.369
PM7_COSMO_Area_square_ang	262.81
PM7_COSMO_Volue_cubic_ang	311.97
PM7_Electron_Affinity_ev	-1.369
PM7_Ionization_Energy_ev	8.717
PM7_Energy_Gap_ev	10.086
PM7_Global_Hardness_ev	5.043
PM7_Global_Softness_ev	0.198294665873488
PM7_Chemical_Potential_ev	-3.674
PM7_Electronigativity_ev	3.674
PM7_Back_Donation_Energy_ev	-1.26075
PM7_Electrophilicity_ev	1.3383180646440611
OPENEYE_Name	(4~{Z})-4-(1,5-dimethylhex-4-enylidene)-1-methyl-cyclohexene
SMILES	C1=C(CCC(=C(C)CCC=C(C)C)C1)C
Canonical_SMILES	CC(=CCC/C(=C1/CCC(=CC1)C)/C)C
InChI	1/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3
InChI_3D	1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3/b15-14+
AuxInfo	1/0/N:12,13,10,11,14,4,15,1,8,7,9,6,2,5,3/E:(1,2)/rA:39nCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w3;d4;s1s3;s2;s3s8;s2;s5;s6;s6;s4;s5s14;s1;s4;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:;.8675,-.4975,0;.8675,1.5129,0;3.4656,4.0129,0;.8675,2.5129,0;4.3316,3.5129,0;0,1.0052,0;1.735,0,0;1.735,1.0052,0;.8675,-2.2475,0;.0015,3.0129,0;5.1976,4.0129,0;4.3316,2.5129,0;2.5996,3.5129,0;1.7335,3.0129,0;-.4326,-.2506,0;3.4656,4.5129,0;-.4922,.9174,0;-.1729,1.4744,0;2.2275,.0863,0;1.9051,-.4702,0;1.9079,1.4744,0;2.2272,.9174,0;1.3675,-2.2475,0;.3675,-2.2475,0;.8675,-2.7475,0;-.2485,2.5799,0;.2515,3.4459,0;-.4315,3.2629,0;4.9476,4.4459,0;5.4476,3.5799,0;5.6306,4.2629,0;4.8316,2.5129,0;3.8316,2.5129,0;4.3316,2.0129,0;2.8496,3.0799,0;2.3496,3.9459,0;1.4835,3.4459,0;1.9835,2.5799,0;
Duplicates	ChEBI49237;ChEBI49238;ChEBI49239
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49237.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49237.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49237.sdf