CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30042 (8832)

Formula C₂₂H₃₄O₂

MW 330.51

InChIKey APIZAZFFQBVSJA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.97

logP 5.8272

PSA 26.3

MR 101.343

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.99561

PM7_Total_Energy_ev -3752.12044

PM7_Electronic_Energy_ev -36188.78992

PM7_Dipole_Debye 2.33071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.544

PM7_LUMO_Energy_ev 0.825

PM7_COSMO_Area_square_ang 331.61

PM7_COSMO_Volue_cubic_ang 451.55

PM7_Electron_Affinity_ev -0.825

PM7_Ionization_Energy_ev 8.544

PM7_Energy_Gap_ev 9.369

PM7_Global_Hardness_ev 4.6845

PM7_Global_Softness_ev 0.21346995410395986

PM7_Chemical_Potential_ev -3.8595

PM7_Electronigativity_ev 3.8595

PM7_Back_Donation_Energy_ev -1.171125

PM7_Electrophilicity_ev 1.5898964937560038

OPENEYE_Name [(1~{S},3~{S},5~{S},8~{R})-8,12,15,15-tetramethyl-4-methylene-5-tricyclo[9.3.1.0^{3,8}]pentadec-11-enyl] acetate

SMILES C12=C(CCC(C1(C)C)CC3C(=C)C(CCC3(CC2)C)OC(=O)C)C

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

InChI 1/C22H34O2/c1-14-7-8-17-13-19-15(2)20(24-16(3)23)10-12-22(19,6)11-9-18(14)21(17,4)5/h17,19-20H,2,7-13H2,1,3-6H3

InChI_3D 1S/C22H34O2/c1-14-7-8-17-13-19-15(2)20(24-16(3)23)10-12-22(19,6)11-9-18(14)21(17,4)5/h17,19-20H,2,7-13H2,1,3-6H3/t17-,19+,20-,22+/m0/s1

AuxInfo 1/0/N:18,4,19,20,21,22,7,9,6,10,8,11,12,2,3,5,15,1,13,14,16,17,23,24/E:(4,5)/rA:58cCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s6;s7;;s10;;s3s12;s3s10;s9s12;s1s15;s8s11s13;s2;s5;s16;s16;s17;d5;s5s14;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:-4.0305,1.5378,0;-5.0927,1.5358,0;-1.4139,-1.1607,0;-1.7662,-2.0966,0;1.6812,-2.2553,0;-3.1366,1.9861,0;-5.624,.6197,0;-2.1482,1.6119,0;-5.0927,-.2907,0;;-.6716,.8195,0;-3.0456,-.7883,0;-2.082,-.3487,0;-.3711,-.9901,0;-4.0342,-.2911,0;-3.5101,.6197,0;-1.7109,.6414,0;-5.5927,2.4018,0;1.0304,-3.0145,0;-2.741,1.2588,0;-2.7451,-.0244,0;-1.0736,-.1292,0;2.6641,-2.4392,0;1.349,-1.312,0;-1.4491,-2.4831,0;-2.2596,-2.178,0;-3.4636,2.3643,0;-2.8502,2.3959,0;-6.0062,.2974,0;-6.0071,.941,0;-2.0982,2.1094,0;-1.6547,1.6923,0;-5.0052,-.783,0;-5.562,-.4631,0;.3256,.3795,0;.4304,-.2544,0;-.8393,1.2905,0;-.2363,1.0654,0;-2.7416,-1.1852,0;-3.3645,-1.1734,0;-1.7643,-.7348,0;-.3768,-1.4901,0;-4.1497,-.7776,0;-6.0257,2.1519,0;-5.8427,2.8349,0;-5.1596,2.6518,0;1.41,-3.3399,0;.6508,-2.6891,0;.705,-3.3942,0;-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 ChEBI30042

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30042.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30042.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30042.sdf

Formula	C₂₂H₃₄O₂
MW	330.51
InChIKey	APIZAZFFQBVSJA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.97
logP	5.8272
PSA	26.3
MR	101.343
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.99561
PM7_Total_Energy_ev	-3752.12044
PM7_Electronic_Energy_ev	-36188.78992
PM7_Dipole_Debye	2.33071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.544
PM7_LUMO_Energy_ev	0.825
PM7_COSMO_Area_square_ang	331.61
PM7_COSMO_Volue_cubic_ang	451.55
PM7_Electron_Affinity_ev	-0.825
PM7_Ionization_Energy_ev	8.544
PM7_Energy_Gap_ev	9.369
PM7_Global_Hardness_ev	4.6845
PM7_Global_Softness_ev	0.21346995410395986
PM7_Chemical_Potential_ev	-3.8595
PM7_Electronigativity_ev	3.8595
PM7_Back_Donation_Energy_ev	-1.171125
PM7_Electrophilicity_ev	1.5898964937560038
OPENEYE_Name	[(1~{S},3~{S},5~{S},8~{R})-8,12,15,15-tetramethyl-4-methylene-5-tricyclo[9.3.1.0^{3,8}]pentadec-11-enyl] acetate
SMILES	C12=C(CCC(C1(C)C)CC3C(=C)C(CCC3(CC2)C)OC(=O)C)C
Canonical_SMILES	CC(=O)O[C@H]1CC[C@@]2([C@@H](C1=C)C[C@@H]1CCC(=C(CC2)C1(C)C)C)C
InChI	1/C22H34O2/c1-14-7-8-17-13-19-15(2)20(24-16(3)23)10-12-22(19,6)11-9-18(14)21(17,4)5/h17,19-20H,2,7-13H2,1,3-6H3
InChI_3D	1S/C22H34O2/c1-14-7-8-17-13-19-15(2)20(24-16(3)23)10-12-22(19,6)11-9-18(14)21(17,4)5/h17,19-20H,2,7-13H2,1,3-6H3/t17-,19+,20-,22+/m0/s1
AuxInfo	1/0/N:18,4,19,20,21,22,7,9,6,10,8,11,12,2,3,5,15,1,13,14,16,17,23,24/E:(4,5)/rA:58cCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s6;s7;;s10;;s3s12;s3s10;s9s12;s1s15;s8s11s13;s2;s5;s16;s16;s17;d5;s5s14;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:-4.0305,1.5378,0;-5.0927,1.5358,0;-1.4139,-1.1607,0;-1.7662,-2.0966,0;1.6812,-2.2553,0;-3.1366,1.9861,0;-5.624,.6197,0;-2.1482,1.6119,0;-5.0927,-.2907,0;;-.6716,.8195,0;-3.0456,-.7883,0;-2.082,-.3487,0;-.3711,-.9901,0;-4.0342,-.2911,0;-3.5101,.6197,0;-1.7109,.6414,0;-5.5927,2.4018,0;1.0304,-3.0145,0;-2.741,1.2588,0;-2.7451,-.0244,0;-1.0736,-.1292,0;2.6641,-2.4392,0;1.349,-1.312,0;-1.4491,-2.4831,0;-2.2596,-2.178,0;-3.4636,2.3643,0;-2.8502,2.3959,0;-6.0062,.2974,0;-6.0071,.941,0;-2.0982,2.1094,0;-1.6547,1.6923,0;-5.0052,-.783,0;-5.562,-.4631,0;.3256,.3795,0;.4304,-.2544,0;-.8393,1.2905,0;-.2363,1.0654,0;-2.7416,-1.1852,0;-3.3645,-1.1734,0;-1.7643,-.7348,0;-.3768,-1.4901,0;-4.1497,-.7776,0;-6.0257,2.1519,0;-5.8427,2.8349,0;-5.1596,2.6518,0;1.41,-3.3399,0;.6508,-2.6891,0;.705,-3.3942,0;-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	ChEBI30042
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30042.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30042.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30042.sdf