CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105315_s0 (5513)

Formula C₃₀H₄₆O₃

MW 454.69

InChIKey TURRMTUNTOXXAR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 84

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.01

logP 6.8857

PSA 38.83

MR 134.534

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.14449

PM7_Total_Energy_ev -5191.74627

PM7_Electronic_Energy_ev -56512.52183

PM7_Dipole_Debye 2.10506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.051

PM7_LUMO_Energy_ev 0.93

PM7_COSMO_Area_square_ang 450.63

PM7_COSMO_Volue_cubic_ang 600.24

PM7_Electron_Affinity_ev -0.93

PM7_Ionization_Energy_ev 9.051

PM7_Energy_Gap_ev 9.981

PM7_Global_Hardness_ev 4.9905

PM7_Global_Softness_ev 0.20038072337441137

PM7_Chemical_Potential_ev -4.0605

PM7_Electronigativity_ev 4.0605

PM7_Back_Donation_Energy_ev -1.247625

PM7_Electrophilicity_ev 1.6519046438232643

OPENEYE_Name (1~{R},2~{R},4~{R},6~{R},8~{R},13~{S},14~{S},19~{S})-6-[(2~{R})-3,3-dimethyloxiran-2-yl]-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicos-9-en-17-one

SMILES C12=C3C(CC(OC3CC1(C4(CCC5C(C(=O)CCC5(C4CC2)C)(C)C)C)C)C6C(O6)(C)C)C

Canonical_SMILES C[C@@H]1C[C@@H](O[C@H]2C1=C1CC[C@@H]3[C@@]([C@]1(C2)C)(C)CC[C@H]1[C@@]3(C)CCC(=O)C1(C)C)[C@H]1OC1(C)C

InChI 1/C30H46O3/c1-17-15-19(25-27(4,5)33-25)32-20-16-30(8)18(24(17)20)9-10-22-28(6)13-12-23(31)26(2,3)21(28)11-14-29(22,30)7/h17,19-22,25H,9-16H2,1-8H3

InChI_3D 1S/C30H46O3/c1-17-15-19(25-27(4,5)33-25)32-20-16-30(8)18(24(17)20)9-10-22-28(6)13-12-23(31)26(2,3)21(28)11-14-29(22,30)7/h17,19-22,25H,9-16H2,1-8H3/t17-,19-,20-,21-,22+,25-,28-,29-,30+/m1/s1

AuxInfo 1/0/N:23,25,26,29,30,27,28,24,4,6,8,5,7,9,10,11,12,1,16,13,15,14,3,2,17,19,22,20,21,18,31,32,33/E:(2,3)(4,5)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;s4;s5;;s8;;;s2s10;s2s11;s6;s8;s10;s16;s1s11;s3s15;s7s14s15;s9s14s18;s17;s12;s18;s19;s19;s20;s21;s22;s22;d3;s13s16;s17s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:-4.3463,-2.5396,0;-6.0989,-2.5418,0;;-3.4702,-3.0462,0;.0063,-1.0093,0;-2.5917,-2.5399,0;-.863,-1.514,0;-2.613,.4894,0;-3.4771,-.0188,0;-7.8485,-2.5432,0;-5.2267,-1.0118,0;-6.9724,-3.0463,0;-6.0957,-1.5275,0;-2.5985,-1.5207,0;-1.7345,-.0092,0;-7.8503,-1.525,0;-9.5736,-1.8297,0;-4.3443,-1.5252,0;-.8708,.4947,0;-1.733,-1.0148,0;-3.4713,-1.0197,0;-9.9157,-.8901,0;-5.8463,-4.3859,0;-5.2117,-2.0229,0;-2.0028,1.8292,0;.2458,1.8422,0;-2.6007,-.5178,0;-3.4694,-2.0197,0;-11.0398,.4512,0;-9.0496,-.3903,0;.8627,.5057,0;-6.9711,-1.0198,0;-10.5604,-1.657,0;-3.1491,-3.4295,0;-3.7919,-3.429,0;.4983,-.92,0;.179,-1.4785,0;-2.0997,-2.451,0;-2.4199,-3.0095,0;-.5406,-1.8962,0;-1.1834,-1.8979,0;-2.9374,.8699,0;-2.2945,.8749,0;-3.9689,-.1088,0;-3.6515,.4498,0;-8.0185,-3.0134,0;-8.3411,-2.4573,0;-5.5507,-.631,0;-4.906,-.6282,0;-7.2932,-3.4298,0;-6.5294,-1.7764,0;-2.164,-1.7681,0;-1.3007,-.2579,0;-8.0209,-1.055,0;-9.5731,-2.3297,0;-5.4636,-4.0642,0;-6.2291,-4.7076,0;-5.5246,-4.7686,0;-5.4605,-1.5892,0;-4.9628,-2.4566,0;-5.6453,-2.2717,0;-2.3841,1.5058,0;-1.6215,2.1527,0;-2.3263,2.2105,0;-.1392,2.1612,0;.6308,1.5232,0;.5648,2.2272,0;-2.8492,-.9516,0;-2.3522,-.0839,0;-3.0346,-.2693,0;-2.9694,-2.0188,0;-3.9694,-2.0206,0;-3.4685,-2.5197,0;-11.423,.13,0;-10.6566,.7723,0;-11.361,.8344,0;-8.7997,-.8234,0;-9.2995,.0428,0;-8.6165,-.1404,0;

Duplicates CHEMBL105315_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105315_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105315_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105315_s0.sdf

Formula	C₃₀H₄₆O₃
MW	454.69
InChIKey	TURRMTUNTOXXAR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	84
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.01
logP	6.8857
PSA	38.83
MR	134.534
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.14449
PM7_Total_Energy_ev	-5191.74627
PM7_Electronic_Energy_ev	-56512.52183
PM7_Dipole_Debye	2.10506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.051
PM7_LUMO_Energy_ev	0.93
PM7_COSMO_Area_square_ang	450.63
PM7_COSMO_Volue_cubic_ang	600.24
PM7_Electron_Affinity_ev	-0.93
PM7_Ionization_Energy_ev	9.051
PM7_Energy_Gap_ev	9.981
PM7_Global_Hardness_ev	4.9905
PM7_Global_Softness_ev	0.20038072337441137
PM7_Chemical_Potential_ev	-4.0605
PM7_Electronigativity_ev	4.0605
PM7_Back_Donation_Energy_ev	-1.247625
PM7_Electrophilicity_ev	1.6519046438232643
OPENEYE_Name	(1~{R},2~{R},4~{R},6~{R},8~{R},13~{S},14~{S},19~{S})-6-[(2~{R})-3,3-dimethyloxiran-2-yl]-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicos-9-en-17-one
SMILES	C12=C3C(CC(OC3CC1(C4(CCC5C(C(=O)CCC5(C4CC2)C)(C)C)C)C)C6C(O6)(C)C)C
Canonical_SMILES	C[C@@H]1C[C@@H](O[C@H]2C1=C1CC[C@@H]3[C@@]([C@]1(C2)C)(C)CC[C@H]1[C@@]3(C)CCC(=O)C1(C)C)[C@H]1OC1(C)C
InChI	1/C30H46O3/c1-17-15-19(25-27(4,5)33-25)32-20-16-30(8)18(24(17)20)9-10-22-28(6)13-12-23(31)26(2,3)21(28)11-14-29(22,30)7/h17,19-22,25H,9-16H2,1-8H3
InChI_3D	1S/C30H46O3/c1-17-15-19(25-27(4,5)33-25)32-20-16-30(8)18(24(17)20)9-10-22-28(6)13-12-23(31)26(2,3)21(28)11-14-29(22,30)7/h17,19-22,25H,9-16H2,1-8H3/t17-,19-,20-,21-,22+,25-,28-,29-,30+/m1/s1
AuxInfo	1/0/N:23,25,26,29,30,27,28,24,4,6,8,5,7,9,10,11,12,1,16,13,15,14,3,2,17,19,22,20,21,18,31,32,33/E:(2,3)(4,5)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;s4;s5;;s8;;;s2s10;s2s11;s6;s8;s10;s16;s1s11;s3s15;s7s14s15;s9s14s18;s17;s12;s18;s19;s19;s20;s21;s22;s22;d3;s13s16;s17s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:-4.3463,-2.5396,0;-6.0989,-2.5418,0;;-3.4702,-3.0462,0;.0063,-1.0093,0;-2.5917,-2.5399,0;-.863,-1.514,0;-2.613,.4894,0;-3.4771,-.0188,0;-7.8485,-2.5432,0;-5.2267,-1.0118,0;-6.9724,-3.0463,0;-6.0957,-1.5275,0;-2.5985,-1.5207,0;-1.7345,-.0092,0;-7.8503,-1.525,0;-9.5736,-1.8297,0;-4.3443,-1.5252,0;-.8708,.4947,0;-1.733,-1.0148,0;-3.4713,-1.0197,0;-9.9157,-.8901,0;-5.8463,-4.3859,0;-5.2117,-2.0229,0;-2.0028,1.8292,0;.2458,1.8422,0;-2.6007,-.5178,0;-3.4694,-2.0197,0;-11.0398,.4512,0;-9.0496,-.3903,0;.8627,.5057,0;-6.9711,-1.0198,0;-10.5604,-1.657,0;-3.1491,-3.4295,0;-3.7919,-3.429,0;.4983,-.92,0;.179,-1.4785,0;-2.0997,-2.451,0;-2.4199,-3.0095,0;-.5406,-1.8962,0;-1.1834,-1.8979,0;-2.9374,.8699,0;-2.2945,.8749,0;-3.9689,-.1088,0;-3.6515,.4498,0;-8.0185,-3.0134,0;-8.3411,-2.4573,0;-5.5507,-.631,0;-4.906,-.6282,0;-7.2932,-3.4298,0;-6.5294,-1.7764,0;-2.164,-1.7681,0;-1.3007,-.2579,0;-8.0209,-1.055,0;-9.5731,-2.3297,0;-5.4636,-4.0642,0;-6.2291,-4.7076,0;-5.5246,-4.7686,0;-5.4605,-1.5892,0;-4.9628,-2.4566,0;-5.6453,-2.2717,0;-2.3841,1.5058,0;-1.6215,2.1527,0;-2.3263,2.2105,0;-.1392,2.1612,0;.6308,1.5232,0;.5648,2.2272,0;-2.8492,-.9516,0;-2.3522,-.0839,0;-3.0346,-.2693,0;-2.9694,-2.0188,0;-3.9694,-2.0206,0;-3.4685,-2.5197,0;-11.423,.13,0;-10.6566,.7723,0;-11.361,.8344,0;-8.7997,-.8234,0;-9.2995,.0428,0;-8.6165,-.1404,0;
Duplicates	CHEMBL105315_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105315_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105315_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105315_s0.sdf