CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50436 (14406)

Formula C₂₂H₃₄O₃

MW 346.51

InChIKey BMPKIAPYMZISRD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.02

logP 4.798

PSA 46.53

MR 102.505

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.6144

PM7_Total_Energy_ev -4047.27405

PM7_Electronic_Energy_ev -39049.15068

PM7_Dipole_Debye 0.41046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.773

PM7_LUMO_Energy_ev 0.717

PM7_COSMO_Area_square_ang 338.6

PM7_COSMO_Volue_cubic_ang 463.28

PM7_Electron_Affinity_ev -0.717

PM7_Ionization_Energy_ev 8.773

PM7_Energy_Gap_ev 9.49

PM7_Global_Hardness_ev 4.745

PM7_Global_Softness_ev 0.2107481559536354

PM7_Chemical_Potential_ev -4.028

PM7_Electronigativity_ev 4.028

PM7_Back_Donation_Energy_ev -1.18625

PM7_Electrophilicity_ev 1.7096716543730242

OPENEYE_Name [(1~{S},3~{S},5~{S},8~{S},10~{S})-10-hydroxy-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(CC2O)C)OC(=O)C)C

Canonical_SMILES CC(=O)O[C@H]1CC[C@@]2([C@@H](C1=C)C[C@@H]1CCC(=C([C@H](C2)O)C1(C)C)C)C

InChI 1/C22H34O3/c1-13-7-8-16-11-17-14(2)19(25-15(3)23)9-10-22(17,6)12-18(24)20(13)21(16,4)5/h16-19,24H,2,7-12H2,1,3-6H3

InChI_3D 1S/C22H34O3/c1-13-7-8-16-11-17-14(2)19(25-15(3)23)9-10-22(17,6)12-18(24)20(13)21(16,4)5/h16-19,24H,2,7-12H2,1,3-6H3/t16-,17+,18-,19-,22-/m0/s1

AuxInfo 1/0/N:18,4,19,20,21,22,6,7,8,9,11,10,2,3,5,15,13,12,14,1,16,17,23,24,25/E:(4,5)/rA:59cCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s2;s6;;s8;;;s1s10;s3s11;s3s8;s7s11;s1s15;s9s10s13;s2;s5;s16;s16;s17;d5;s12;s5s14;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;/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;-5.624,.6197,0;-5.0927,-.2907,0;;-.6716,.8195,0;-2.1482,1.6119,0;-3.0456,-.7883,0;-3.1366,1.9861,0;-2.082,-.3487,0;-.3711,-.9901,0;-4.0342,-.2911,0;-3.5101,.6197,0;-1.7109,.6414,0;-5.5927,2.4018,0;2.6641,-2.4392,0;-2.741,1.2588,0;-2.7451,-.0244,0;-1.0736,-.1292,0;1.0304,-3.0145,0;-3.7906,2.7426,0;1.349,-1.312,0;-1.4491,-2.4831,0;-2.2596,-2.178,0;-6.0062,.2974,0;-6.0071,.941,0;-5.0052,-.783,0;-5.562,-.4631,0;.3256,.3795,0;.4304,-.2544,0;-.8393,1.2905,0;-.2363,1.0654,0;-2.0982,2.1094,0;-1.6547,1.6923,0;-2.7416,-1.1852,0;-3.3645,-1.1734,0;-2.8502,2.3959,0;-1.7643,-.7348,0;-.3768,-1.4901,0;-4.1497,-.7776,0;-6.0257,2.1519,0;-5.1596,2.6518,0;-5.8427,2.8349,0;2.7561,-1.9478,0;2.5721,-2.9307,0;3.1556,-2.5312,0;-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;-1.4589,-.4479,0;-.6883,.1894,0;-.755,-.5146,0;-3.6265,3.2149,0;

Duplicates ChEBI50436

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50436.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50436.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50436.sdf

Formula	C₂₂H₃₄O₃
MW	346.51
InChIKey	BMPKIAPYMZISRD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.02
logP	4.798
PSA	46.53
MR	102.505
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.6144
PM7_Total_Energy_ev	-4047.27405
PM7_Electronic_Energy_ev	-39049.15068
PM7_Dipole_Debye	0.41046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.773
PM7_LUMO_Energy_ev	0.717
PM7_COSMO_Area_square_ang	338.6
PM7_COSMO_Volue_cubic_ang	463.28
PM7_Electron_Affinity_ev	-0.717
PM7_Ionization_Energy_ev	8.773
PM7_Energy_Gap_ev	9.49
PM7_Global_Hardness_ev	4.745
PM7_Global_Softness_ev	0.2107481559536354
PM7_Chemical_Potential_ev	-4.028
PM7_Electronigativity_ev	4.028
PM7_Back_Donation_Energy_ev	-1.18625
PM7_Electrophilicity_ev	1.7096716543730242
OPENEYE_Name	[(1~{S},3~{S},5~{S},8~{S},10~{S})-10-hydroxy-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(CC2O)C)OC(=O)C)C
Canonical_SMILES	CC(=O)O[C@H]1CC[C@@]2([C@@H](C1=C)C[C@@H]1CCC(=C([C@H](C2)O)C1(C)C)C)C
InChI	1/C22H34O3/c1-13-7-8-16-11-17-14(2)19(25-15(3)23)9-10-22(17,6)12-18(24)20(13)21(16,4)5/h16-19,24H,2,7-12H2,1,3-6H3
InChI_3D	1S/C22H34O3/c1-13-7-8-16-11-17-14(2)19(25-15(3)23)9-10-22(17,6)12-18(24)20(13)21(16,4)5/h16-19,24H,2,7-12H2,1,3-6H3/t16-,17+,18-,19-,22-/m0/s1
AuxInfo	1/0/N:18,4,19,20,21,22,6,7,8,9,11,10,2,3,5,15,13,12,14,1,16,17,23,24,25/E:(4,5)/rA:59cCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s2;s6;;s8;;;s1s10;s3s11;s3s8;s7s11;s1s15;s9s10s13;s2;s5;s16;s16;s17;d5;s12;s5s14;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;/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;-5.624,.6197,0;-5.0927,-.2907,0;;-.6716,.8195,0;-2.1482,1.6119,0;-3.0456,-.7883,0;-3.1366,1.9861,0;-2.082,-.3487,0;-.3711,-.9901,0;-4.0342,-.2911,0;-3.5101,.6197,0;-1.7109,.6414,0;-5.5927,2.4018,0;2.6641,-2.4392,0;-2.741,1.2588,0;-2.7451,-.0244,0;-1.0736,-.1292,0;1.0304,-3.0145,0;-3.7906,2.7426,0;1.349,-1.312,0;-1.4491,-2.4831,0;-2.2596,-2.178,0;-6.0062,.2974,0;-6.0071,.941,0;-5.0052,-.783,0;-5.562,-.4631,0;.3256,.3795,0;.4304,-.2544,0;-.8393,1.2905,0;-.2363,1.0654,0;-2.0982,2.1094,0;-1.6547,1.6923,0;-2.7416,-1.1852,0;-3.3645,-1.1734,0;-2.8502,2.3959,0;-1.7643,-.7348,0;-.3768,-1.4901,0;-4.1497,-.7776,0;-6.0257,2.1519,0;-5.1596,2.6518,0;-5.8427,2.8349,0;2.7561,-1.9478,0;2.5721,-2.9307,0;3.1556,-2.5312,0;-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;-1.4589,-.4479,0;-.6883,.1894,0;-.755,-.5146,0;-3.6265,3.2149,0;
Duplicates	ChEBI50436
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50436.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50436.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50436.sdf