CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49240_s0 (14201)

Formula C₁₅H₂₄

MW 204.35

InChIKey YHBUQBJHSRGZNF-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 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 0

XLogP3 0

XLogP 4.1

logP 5.0354

PSA 0

MR 70.683

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.61953

PM7_Total_Energy_ev -2166.62187

PM7_Electronic_Energy_ev -15585.47222

PM7_Dipole_Debye 1.0626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.099

PM7_LUMO_Energy_ev 1.214

PM7_COSMO_Area_square_ang 273.52

PM7_COSMO_Volue_cubic_ang 310.44

PM7_Electron_Affinity_ev -1.214

PM7_Ionization_Energy_ev 9.099

PM7_Energy_Gap_ev 10.313

PM7_Global_Hardness_ev 5.1565

PM7_Global_Softness_ev 0.1939299912731504

PM7_Chemical_Potential_ev -3.9425

PM7_Electronigativity_ev 3.9425

PM7_Back_Donation_Energy_ev -1.289125

PM7_Electrophilicity_ev 1.507156622709202

OPENEYE_Name (4~{S})-4-[(1~{Z})-1,5-dimethylhexa-1,4-dienyl]-1-methyl-cyclohexene

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

Canonical_SMILES CC(=CC/C=C([C@H]1CCC(=CC1)C)/C)C

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

InChI_3D 1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7-/t15-/m1/s1

AuxInfo 1/0/N:13,14,11,12,15,4,3,1,8,7,9,6,2,5,10/E:(1,2)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w3;d4;s1;s2;s8;s5s7s9;s2;s5;s6;s6;s3s4;s1;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;/rC:-.8675,.4975,0;;-1.6288,2.5996,0;-2.9173,4.1292,0;-.6443,2.7752,0;-2.5772,5.0695,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-.3041,3.7155,0;-3.2215,5.8343,0;-1.5927,5.2451,0;-2.2731,3.3644,0;-1.3001,.2469,0;-1.7988,2.1294,0;-3.4096,4.0414,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.5,-1,0;0,-1.5,0;-.5,-1,0;.1661,3.5455,0;-.7743,3.8856,0;-.134,4.1857,0;-3.6039,5.5121,0;-2.8391,6.1564,0;-3.5436,6.2167,0;-1.6805,5.7373,0;-1.5049,4.7529,0;-1.1005,5.3329,0;-2.6554,3.0422,0;-1.8907,3.6865,0;

Duplicates ChEBI49240_s0;ChEBI49241_s0;ChEBI49242_s0;ChEBI49243;ChEBI49244;ChEBI49245;ChEBI49246

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49240_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49240_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49240_s0.sdf

Formula	C₁₅H₂₄
MW	204.35
InChIKey	YHBUQBJHSRGZNF-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	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	0
XLogP3	0
XLogP	4.1
logP	5.0354
PSA	0
MR	70.683
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.61953
PM7_Total_Energy_ev	-2166.62187
PM7_Electronic_Energy_ev	-15585.47222
PM7_Dipole_Debye	1.0626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.099
PM7_LUMO_Energy_ev	1.214
PM7_COSMO_Area_square_ang	273.52
PM7_COSMO_Volue_cubic_ang	310.44
PM7_Electron_Affinity_ev	-1.214
PM7_Ionization_Energy_ev	9.099
PM7_Energy_Gap_ev	10.313
PM7_Global_Hardness_ev	5.1565
PM7_Global_Softness_ev	0.1939299912731504
PM7_Chemical_Potential_ev	-3.9425
PM7_Electronigativity_ev	3.9425
PM7_Back_Donation_Energy_ev	-1.289125
PM7_Electrophilicity_ev	1.507156622709202
OPENEYE_Name	(4~{S})-4-[(1~{Z})-1,5-dimethylhexa-1,4-dienyl]-1-methyl-cyclohexene
SMILES	C1=C(CCC(C1)C(=CCC=C(C)C)C)C
Canonical_SMILES	CC(=CC/C=C([C@H]1CCC(=CC1)C)/C)C
InChI	1/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3
InChI_3D	1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7-/t15-/m1/s1
AuxInfo	1/0/N:13,14,11,12,15,4,3,1,8,7,9,6,2,5,10/E:(1,2)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w3;d4;s1;s2;s8;s5s7s9;s2;s5;s6;s6;s3s4;s1;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;/rC:-.8675,.4975,0;;-1.6288,2.5996,0;-2.9173,4.1292,0;-.6443,2.7752,0;-2.5772,5.0695,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-.3041,3.7155,0;-3.2215,5.8343,0;-1.5927,5.2451,0;-2.2731,3.3644,0;-1.3001,.2469,0;-1.7988,2.1294,0;-3.4096,4.0414,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.5,-1,0;0,-1.5,0;-.5,-1,0;.1661,3.5455,0;-.7743,3.8856,0;-.134,4.1857,0;-3.6039,5.5121,0;-2.8391,6.1564,0;-3.5436,6.2167,0;-1.6805,5.7373,0;-1.5049,4.7529,0;-1.1005,5.3329,0;-2.6554,3.0422,0;-1.8907,3.6865,0;
Duplicates	ChEBI49240_s0;ChEBI49241_s0;ChEBI49242_s0;ChEBI49243;ChEBI49244;ChEBI49245;ChEBI49246
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49240_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49240_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49240_s0.sdf