CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49231_s0 (14199)

Formula C₁₅H₂₄

MW 204.35

InChIKey ALUIZDJKPCNAGJ-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 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 1

XLogP3 0

XLogP 5.05

logP 4.7252

PSA 0

MR 68.783

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.69414

PM7_Total_Energy_ev -2166.91474

PM7_Electronic_Energy_ev -16447.9432

PM7_Dipole_Debye 1.2624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.139

PM7_LUMO_Energy_ev 1.272

PM7_COSMO_Area_square_ang 256.08

PM7_COSMO_Volue_cubic_ang 299.73

PM7_Electron_Affinity_ev -1.272

PM7_Ionization_Energy_ev 9.139

PM7_Energy_Gap_ev 10.411

PM7_Global_Hardness_ev 5.2055

PM7_Global_Softness_ev 0.19210450485063874

PM7_Chemical_Potential_ev -3.9335

PM7_Electronigativity_ev 3.9335

PM7_Back_Donation_Energy_ev -1.301375

PM7_Electrophilicity_ev 1.486161007588128

OPENEYE_Name (4~{a}~{S},8~{a}~{S})-6-isopropyl-8~{a}-methyl-4-methylene-1,2,3,4~{a},7,8-hexahydronaphthalene

SMILES C1=C(CCC2(C1C(=C)CCC2)C)C(C)C

Canonical_SMILES C=C1CCC[C@@]2([C@H]1C=C(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/h10-11,14H,3,5-9H2,1-2,4H3

InChI_3D 1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11,14H,3,5-9H2,1-2,4H3/t14-,15-/m0/s1

AuxInfo 1/0/N:13,14,4,12,8,6,5,9,7,1,15,3,2,10,11/E:(1,2)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s2;s3;s5;s6;s8;s1s3;s7s9s10;s11;;;s2s13s14;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:.8679,-.4978,0;;2.6038,-.4989,0;2.6037,-1.4989,0;0,1.0057,0;3.4748,.0022,0;.8679,1.5135,0;3.4735,1.0079,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;.8687,.5076,0;-1.0131,-1.7425,0;-2.3796,-1.3784,0;-1.5143,-.8772,0;.8677,-.9978,0;3.0367,-1.749,0;2.1706,-1.7488,0;-.4922,.9179,0;-.1728,1.4749,0;3.9672,.0892,0;3.6455,-.4677,0;.5458,1.8959,0;1.19,1.8959,0;3.6445,1.4777,0;3.966,.9214,0;2.2783,1.8942,0;2.922,1.8959,0;2.1698,.2506,0;1.1177,.0741,0;.6196,.9412,0;.4351,.2586,0;-1.4457,-1.9931,0;-.5804,-1.4919,0;-.7625,-2.1751,0;-2.6302,-.9457,0;-2.129,-1.811,0;-2.8123,-1.629,0;-1.7649,-.4445,0;

Duplicates ChEBI49231_s0;ChEBI49232;ChEBI49233;ChEBI49234

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49231_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49231_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49231_s0.sdf

Formula	C₁₅H₂₄
MW	204.35
InChIKey	ALUIZDJKPCNAGJ-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	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	1
XLogP3	0
XLogP	5.05
logP	4.7252
PSA	0
MR	68.783
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.69414
PM7_Total_Energy_ev	-2166.91474
PM7_Electronic_Energy_ev	-16447.9432
PM7_Dipole_Debye	1.2624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.139
PM7_LUMO_Energy_ev	1.272
PM7_COSMO_Area_square_ang	256.08
PM7_COSMO_Volue_cubic_ang	299.73
PM7_Electron_Affinity_ev	-1.272
PM7_Ionization_Energy_ev	9.139
PM7_Energy_Gap_ev	10.411
PM7_Global_Hardness_ev	5.2055
PM7_Global_Softness_ev	0.19210450485063874
PM7_Chemical_Potential_ev	-3.9335
PM7_Electronigativity_ev	3.9335
PM7_Back_Donation_Energy_ev	-1.301375
PM7_Electrophilicity_ev	1.486161007588128
OPENEYE_Name	(4~{a}~{S},8~{a}~{S})-6-isopropyl-8~{a}-methyl-4-methylene-1,2,3,4~{a},7,8-hexahydronaphthalene
SMILES	C1=C(CCC2(C1C(=C)CCC2)C)C(C)C
Canonical_SMILES	C=C1CCC[C@@]2([C@H]1C=C(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/h10-11,14H,3,5-9H2,1-2,4H3
InChI_3D	1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11,14H,3,5-9H2,1-2,4H3/t14-,15-/m0/s1
AuxInfo	1/0/N:13,14,4,12,8,6,5,9,7,1,15,3,2,10,11/E:(1,2)/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s2;s3;s5;s6;s8;s1s3;s7s9s10;s11;;;s2s13s14;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:.8679,-.4978,0;;2.6038,-.4989,0;2.6037,-1.4989,0;0,1.0057,0;3.4748,.0022,0;.8679,1.5135,0;3.4735,1.0079,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;.8687,.5076,0;-1.0131,-1.7425,0;-2.3796,-1.3784,0;-1.5143,-.8772,0;.8677,-.9978,0;3.0367,-1.749,0;2.1706,-1.7488,0;-.4922,.9179,0;-.1728,1.4749,0;3.9672,.0892,0;3.6455,-.4677,0;.5458,1.8959,0;1.19,1.8959,0;3.6445,1.4777,0;3.966,.9214,0;2.2783,1.8942,0;2.922,1.8959,0;2.1698,.2506,0;1.1177,.0741,0;.6196,.9412,0;.4351,.2586,0;-1.4457,-1.9931,0;-.5804,-1.4919,0;-.7625,-2.1751,0;-2.6302,-.9457,0;-2.129,-1.811,0;-2.8123,-1.629,0;-1.7649,-.4445,0;
Duplicates	ChEBI49231_s0;ChEBI49232;ChEBI49233;ChEBI49234
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49231_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49231_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49231_s0.sdf