CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10443 (4739)

Formula C₁₅H₂₄

MW 204.35

InChIKey YOVSPTNQHMDJAG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 3

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 5.26

logP 4.7252

PSA 0

MR 68.783

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.05724

PM7_Total_Energy_ev -2166.7213

PM7_Electronic_Energy_ev -16427.75067

PM7_Dipole_Debye 1.27146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.546

PM7_LUMO_Energy_ev 1.258

PM7_COSMO_Area_square_ang 255.12

PM7_COSMO_Volue_cubic_ang 298.25

PM7_Electron_Affinity_ev -1.258

PM7_Ionization_Energy_ev 9.546

PM7_Energy_Gap_ev 10.804

PM7_Global_Hardness_ev 5.402

PM7_Global_Softness_ev 0.18511662347278784

PM7_Chemical_Potential_ev -4.144

PM7_Electronigativity_ev 4.144

PM7_Back_Donation_Energy_ev -1.3505

PM7_Electrophilicity_ev 1.5894794520547946

OPENEYE_Name (4~{a}~{R},7~{R},8~{a}~{S})-7-isopropenyl-4~{a}-methyl-1-methylene-decalin

SMILES C1(=C)CCCC2(C1CC(CC2)C(=C)C)C

Canonical_SMILES C=C1CCC[C@]2([C@H]1C[C@@H](CC2)C(=C)C)C

InChI 1/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3

InChI_3D 1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3/t13-,14+,15-/m1/s1

AuxInfo 1/0/N:3,14,2,15,6,5,7,8,9,10,4,1,12,11,13/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s5;;s6;s7;;s1s10;s4s7s10;s8s9s11;s4;s13;s2;s2;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:.8679,-1.5035,0;.8676,-2.5035,0;5.5398,.2408,0;5.1981,-.699,0;0,-1.0057,0;;3.4735,.0022,0;.8679,.5078,0;2.6012,.5067,0;2.6038,-1.5046,0;1.7371,-1.0057,0;3.4748,-1.0035,0;1.7358,0,0;5.8412,-1.4648,0;2.6037,-.4968,0;1.3005,-2.7536,0;.4345,-2.7534,0;6.0322,.3278,0;5.2183,.6237,0;-.1701,-1.4759,0;-.4925,-.9193,0;-.4922,-.0878,0;-.1728,.4692,0;3.6445,.472,0;3.966,-.0843,0;.5458,.8902,0;1.19,.8902,0;2.2783,.8885,0;2.922,.8902,0;2.925,-1.8878,0;2.2825,-1.8877,0;1.3044,-.7552,0;3.6455,-1.4734,0;5.4583,-1.7864,0;6.1627,-1.8477,0;6.2241,-1.1433,0;2.8521,-.0629,0;2.3553,-.9307,0;3.0376,-.7452,0;

Duplicates ChEBI10443;ChEBI49271_s0;ChEBI49274

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10443.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10443.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10443.sdf

Formula	C₁₅H₂₄
MW	204.35
InChIKey	YOVSPTNQHMDJAG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	3
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	5.26
logP	4.7252
PSA	0
MR	68.783
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.05724
PM7_Total_Energy_ev	-2166.7213
PM7_Electronic_Energy_ev	-16427.75067
PM7_Dipole_Debye	1.27146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.546
PM7_LUMO_Energy_ev	1.258
PM7_COSMO_Area_square_ang	255.12
PM7_COSMO_Volue_cubic_ang	298.25
PM7_Electron_Affinity_ev	-1.258
PM7_Ionization_Energy_ev	9.546
PM7_Energy_Gap_ev	10.804
PM7_Global_Hardness_ev	5.402
PM7_Global_Softness_ev	0.18511662347278784
PM7_Chemical_Potential_ev	-4.144
PM7_Electronigativity_ev	4.144
PM7_Back_Donation_Energy_ev	-1.3505
PM7_Electrophilicity_ev	1.5894794520547946
OPENEYE_Name	(4~{a}~{R},7~{R},8~{a}~{S})-7-isopropenyl-4~{a}-methyl-1-methylene-decalin
SMILES	C1(=C)CCCC2(C1CC(CC2)C(=C)C)C
Canonical_SMILES	C=C1CCC[C@]2([C@H]1C[C@@H](CC2)C(=C)C)C
InChI	1/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3
InChI_3D	1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3/t13-,14+,15-/m1/s1
AuxInfo	1/0/N:3,14,2,15,6,5,7,8,9,10,4,1,12,11,13/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s5;;s6;s7;;s1s10;s4s7s10;s8s9s11;s4;s13;s2;s2;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:.8679,-1.5035,0;.8676,-2.5035,0;5.5398,.2408,0;5.1981,-.699,0;0,-1.0057,0;;3.4735,.0022,0;.8679,.5078,0;2.6012,.5067,0;2.6038,-1.5046,0;1.7371,-1.0057,0;3.4748,-1.0035,0;1.7358,0,0;5.8412,-1.4648,0;2.6037,-.4968,0;1.3005,-2.7536,0;.4345,-2.7534,0;6.0322,.3278,0;5.2183,.6237,0;-.1701,-1.4759,0;-.4925,-.9193,0;-.4922,-.0878,0;-.1728,.4692,0;3.6445,.472,0;3.966,-.0843,0;.5458,.8902,0;1.19,.8902,0;2.2783,.8885,0;2.922,.8902,0;2.925,-1.8878,0;2.2825,-1.8877,0;1.3044,-.7552,0;3.6455,-1.4734,0;5.4583,-1.7864,0;6.1627,-1.8477,0;6.2241,-1.1433,0;2.8521,-.0629,0;2.3553,-.9307,0;3.0376,-.7452,0;
Duplicates	ChEBI10443;ChEBI49271_s0;ChEBI49274
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10443.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10443.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10443.sdf