CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15861 (5228)

Formula C₁₅H₂₄

MW 204.35

InChIKey YFLSTROSSKYYNK-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 0

XLogP3 0

XLogP 4.85

logP 4.8693

PSA 0

MR 68.523

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.22615

PM7_Total_Energy_ev -2166.58958

PM7_Electronic_Energy_ev -16544.26173

PM7_Dipole_Debye 0.75731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.068

PM7_LUMO_Energy_ev 1.3

PM7_COSMO_Area_square_ang 249.57

PM7_COSMO_Volue_cubic_ang 295.44

PM7_Electron_Affinity_ev -1.3

PM7_Ionization_Energy_ev 9.068

PM7_Energy_Gap_ev 10.368

PM7_Global_Hardness_ev 5.184

PM7_Global_Softness_ev 0.19290123456790123

PM7_Chemical_Potential_ev -3.884

PM7_Electronigativity_ev 3.884

PM7_Back_Donation_Energy_ev -1.296

PM7_Electrophilicity_ev 1.4550015432098766

OPENEYE_Name (4~{S})-1,4-dimethyl-4-[(1~{S})-1-methyl-2-methylene-cyclopentyl]cyclohexene

SMILES C1=C(CCC(C1)(C2(C(=C)CCC2)C)C)C

Canonical_SMILES CC1=CC[C@@](CC1)(C)[C@@]1(C)CCCC1=C

InChI 1/C15H24/c1-12-7-10-14(3,11-8-12)15(4)9-5-6-13(15)2/h7H,2,5-6,8-11H2,1,3-4H3

InChI_3D 1S/C15H24/c1-12-7-10-14(3,11-8-12)15(4)9-5-6-13(15)2/h7H,2,5-6,8-11H2,1,3-4H3/t14-,15+/m1/s1

AuxInfo 1/0/N:13,4,15,14,9,7,1,6,10,5,8,2,3,12,11/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s6;s7;s9;s3s10;s5s8s11;s2;s11;s12;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-.8675,.4975,0;;-1.5952,4.2327,0;-.8268,5.805,0;-.8675,1.5027,0;.8675,.4975,0;-2.5812,4.0583,0;.8675,1.5027,0;-2.7223,3.0666,0;-1.8195,2.6265,0;-1.1275,3.3488,0;0,2.0104,0;0,-1,0;-.2984,3.9079,0;1.1275,3.3488,0;-1.3001,.2469,0;-1.1061,6.2197,0;-.328,5.8395,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;-3.0809,4.0762,0;-2.616,4.557,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.8936,2.5968,0;-3.2074,3.1881,0;-1.4246,2.3197,0;-2.0838,2.2021,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-.578,4.3224,0;-.0189,3.4934,0;.1161,4.1875,0;.7451,3.6709,0;1.4497,3.7312,0;1.5099,3.0266,0;

Duplicates ChEBI15861

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15861.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15861.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15861.sdf

Formula	C₁₅H₂₄
MW	204.35
InChIKey	YFLSTROSSKYYNK-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	0
XLogP3	0
XLogP	4.85
logP	4.8693
PSA	0
MR	68.523
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.22615
PM7_Total_Energy_ev	-2166.58958
PM7_Electronic_Energy_ev	-16544.26173
PM7_Dipole_Debye	0.75731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.068
PM7_LUMO_Energy_ev	1.3
PM7_COSMO_Area_square_ang	249.57
PM7_COSMO_Volue_cubic_ang	295.44
PM7_Electron_Affinity_ev	-1.3
PM7_Ionization_Energy_ev	9.068
PM7_Energy_Gap_ev	10.368
PM7_Global_Hardness_ev	5.184
PM7_Global_Softness_ev	0.19290123456790123
PM7_Chemical_Potential_ev	-3.884
PM7_Electronigativity_ev	3.884
PM7_Back_Donation_Energy_ev	-1.296
PM7_Electrophilicity_ev	1.4550015432098766
OPENEYE_Name	(4~{S})-1,4-dimethyl-4-[(1~{S})-1-methyl-2-methylene-cyclopentyl]cyclohexene
SMILES	C1=C(CCC(C1)(C2(C(=C)CCC2)C)C)C
Canonical_SMILES	CC1=CC[C@@](CC1)(C)[C@@]1(C)CCCC1=C
InChI	1/C15H24/c1-12-7-10-14(3,11-8-12)15(4)9-5-6-13(15)2/h7H,2,5-6,8-11H2,1,3-4H3
InChI_3D	1S/C15H24/c1-12-7-10-14(3,11-8-12)15(4)9-5-6-13(15)2/h7H,2,5-6,8-11H2,1,3-4H3/t14-,15+/m1/s1
AuxInfo	1/0/N:13,4,15,14,9,7,1,6,10,5,8,2,3,12,11/rA:39cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s6;s7;s9;s3s10;s5s8s11;s2;s11;s12;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-.8675,.4975,0;;-1.5952,4.2327,0;-.8268,5.805,0;-.8675,1.5027,0;.8675,.4975,0;-2.5812,4.0583,0;.8675,1.5027,0;-2.7223,3.0666,0;-1.8195,2.6265,0;-1.1275,3.3488,0;0,2.0104,0;0,-1,0;-.2984,3.9079,0;1.1275,3.3488,0;-1.3001,.2469,0;-1.1061,6.2197,0;-.328,5.8395,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;-3.0809,4.0762,0;-2.616,4.557,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.8936,2.5968,0;-3.2074,3.1881,0;-1.4246,2.3197,0;-2.0838,2.2021,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-.578,4.3224,0;-.0189,3.4934,0;.1161,4.1875,0;.7451,3.6709,0;1.4497,3.7312,0;1.5099,3.0266,0;
Duplicates	ChEBI15861
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15861.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15861.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15861.sdf