CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30037 (8829)

Formula C₂₀H₃₂

MW 272.47

InChIKey FRJSECSOXKQMOD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 0

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 5.99

logP 6.2856

PSA 0

MR 90.444

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.64005

PM7_Total_Energy_ev -2888.68648

PM7_Electronic_Energy_ev -27022.47915

PM7_Dipole_Debye 0.46808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.468

PM7_LUMO_Energy_ev 1.489

PM7_COSMO_Area_square_ang 292.53

PM7_COSMO_Volue_cubic_ang 385.92

PM7_Electron_Affinity_ev -1.489

PM7_Ionization_Energy_ev 8.468

PM7_Energy_Gap_ev 9.957

PM7_Global_Hardness_ev 4.9785

PM7_Global_Softness_ev 0.2008637139700713

PM7_Chemical_Potential_ev -3.4895

PM7_Electronigativity_ev 3.4895

PM7_Back_Donation_Energy_ev -1.244625

PM7_Electrophilicity_ev 1.2229195791905192

OPENEYE_Name (1~{S},3~{S},8~{S})-4,8,12,15,15-pentamethyltricyclo[9.3.1.0^{3,8}]pentadeca-4,11-diene

SMILES C1=C(C2CC3CCC(=C(C3(C)C)CCC2(CC1)C)C)C

Canonical_SMILES CC1=CCC[C@@]2([C@@H]1C[C@@H]1CCC(=C(C1(C)C)CC2)C)C

InChI 1/C20H32/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4/h7,16,18H,6,8-13H2,1-5H3

InChI_3D 1S/C20H32/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4/h7,16,18H,6,8-13H2,1-5H3/t16-,18+,20-/m0/s1

AuxInfo 1/0/N:16,17,18,19,20,5,1,7,10,6,8,9,11,3,4,13,2,12,14,15/E:(3,4)/rA:52cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s4;s5;s6;s7;;s3s11;s10s11;s2s13;s8s9s12;s3;s4;s14;s14;s15;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:-.3711,-.9901,0;-4.0305,1.5378,0;-1.4139,-1.1607,0;-5.0927,1.5358,0;;-3.1366,1.9861,0;-5.624,.6197,0;-.6716,.8195,0;-2.1482,1.6119,0;-5.0927,-.2907,0;-3.0456,-.7883,0;-2.082,-.3487,0;-4.0342,-.2911,0;-3.5101,.6197,0;-1.7109,.6414,0;-2.0305,-2.7985,0;-5.5927,2.4018,0;-2.741,1.2588,0;-2.7451,-.0244,0;-1.0736,-.1292,0;-.0539,-1.3766,0;.3256,.3795,0;.4304,-.2544,0;-3.4636,2.3643,0;-2.8502,2.3959,0;-6.0062,.2974,0;-6.0071,.941,0;-.8393,1.2905,0;-.2363,1.0654,0;-2.0982,2.1094,0;-1.6547,1.6923,0;-5.0052,-.783,0;-5.562,-.4631,0;-2.7416,-1.1852,0;-3.3645,-1.1734,0;-1.7643,-.7348,0;-4.1497,-.7776,0;-1.5626,-2.9746,0;-2.4984,-2.6223,0;-2.2067,-3.2664,0;-6.0257,2.1519,0;-5.1596,2.6518,0;-5.8427,2.8349,0;-3.0605,1.6434,0;-2.4214,.8742,0;-2.3564,1.5783,0;-2.4231,.3581,0;-3.0672,-.4069,0;-2.3627,-.3464,0;-.6883,.1894,0;-1.4589,-.4479,0;-.755,-.5146,0;

Duplicates ChEBI30037

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30037.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30037.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30037.sdf

Formula	C₂₀H₃₂
MW	272.47
InChIKey	FRJSECSOXKQMOD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	0
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	5.99
logP	6.2856
PSA	0
MR	90.444
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.64005
PM7_Total_Energy_ev	-2888.68648
PM7_Electronic_Energy_ev	-27022.47915
PM7_Dipole_Debye	0.46808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.468
PM7_LUMO_Energy_ev	1.489
PM7_COSMO_Area_square_ang	292.53
PM7_COSMO_Volue_cubic_ang	385.92
PM7_Electron_Affinity_ev	-1.489
PM7_Ionization_Energy_ev	8.468
PM7_Energy_Gap_ev	9.957
PM7_Global_Hardness_ev	4.9785
PM7_Global_Softness_ev	0.2008637139700713
PM7_Chemical_Potential_ev	-3.4895
PM7_Electronigativity_ev	3.4895
PM7_Back_Donation_Energy_ev	-1.244625
PM7_Electrophilicity_ev	1.2229195791905192
OPENEYE_Name	(1~{S},3~{S},8~{S})-4,8,12,15,15-pentamethyltricyclo[9.3.1.0^{3,8}]pentadeca-4,11-diene
SMILES	C1=C(C2CC3CCC(=C(C3(C)C)CCC2(CC1)C)C)C
Canonical_SMILES	CC1=CCC[C@@]2([C@@H]1C[C@@H]1CCC(=C(C1(C)C)CC2)C)C
InChI	1/C20H32/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4/h7,16,18H,6,8-13H2,1-5H3
InChI_3D	1S/C20H32/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4/h7,16,18H,6,8-13H2,1-5H3/t16-,18+,20-/m0/s1
AuxInfo	1/0/N:16,17,18,19,20,5,1,7,10,6,8,9,11,3,4,13,2,12,14,15/E:(3,4)/rA:52cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s4;s5;s6;s7;;s3s11;s10s11;s2s13;s8s9s12;s3;s4;s14;s14;s15;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:-.3711,-.9901,0;-4.0305,1.5378,0;-1.4139,-1.1607,0;-5.0927,1.5358,0;;-3.1366,1.9861,0;-5.624,.6197,0;-.6716,.8195,0;-2.1482,1.6119,0;-5.0927,-.2907,0;-3.0456,-.7883,0;-2.082,-.3487,0;-4.0342,-.2911,0;-3.5101,.6197,0;-1.7109,.6414,0;-2.0305,-2.7985,0;-5.5927,2.4018,0;-2.741,1.2588,0;-2.7451,-.0244,0;-1.0736,-.1292,0;-.0539,-1.3766,0;.3256,.3795,0;.4304,-.2544,0;-3.4636,2.3643,0;-2.8502,2.3959,0;-6.0062,.2974,0;-6.0071,.941,0;-.8393,1.2905,0;-.2363,1.0654,0;-2.0982,2.1094,0;-1.6547,1.6923,0;-5.0052,-.783,0;-5.562,-.4631,0;-2.7416,-1.1852,0;-3.3645,-1.1734,0;-1.7643,-.7348,0;-4.1497,-.7776,0;-1.5626,-2.9746,0;-2.4984,-2.6223,0;-2.2067,-3.2664,0;-6.0257,2.1519,0;-5.1596,2.6518,0;-5.8427,2.8349,0;-3.0605,1.6434,0;-2.4214,.8742,0;-2.3564,1.5783,0;-2.4231,.3581,0;-3.0672,-.4069,0;-2.3627,-.3464,0;-.6883,.1894,0;-1.4589,-.4479,0;-.755,-.5146,0;
Duplicates	ChEBI30037
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30037.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30037.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30037.sdf