CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105670 (5884)

Formula C₂₀H₃₀O₂

MW 302.46

InChIKey FQTAIAPXIMCSIB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.29

logP 5.2349

PSA 29.46

MR 93.501

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.8734

PM7_Total_Energy_ev -3452.93932

PM7_Electronic_Energy_ev -29771.5324

PM7_Dipole_Debye 1.68372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.382

PM7_LUMO_Energy_ev 0.275

PM7_COSMO_Area_square_ang 337.37

PM7_COSMO_Volue_cubic_ang 403.54

PM7_Electron_Affinity_ev -0.275

PM7_Ionization_Energy_ev 8.382

PM7_Energy_Gap_ev 8.657

PM7_Global_Hardness_ev 4.3285

PM7_Global_Softness_ev 0.23102691463555505

PM7_Chemical_Potential_ev -4.0535

PM7_Electronigativity_ev 4.0535

PM7_Back_Donation_Energy_ev -1.082125

PM7_Electrophilicity_ev 1.897985705209657

OPENEYE_Name 4,6-di~{tert}-butylspiro[3~{H}-benzofuran-2,1'-cyclopentane]-5-ol

SMILES c1c(c(c(c2c1OC3(C2)CCCC3)C(C)(C)C)O)C(C)(C)C

Canonical_SMILES Oc1c(c2CC3(Oc2cc1C(C)(C)C)CCCC3)C(C)(C)C

InChI 1/C20H30O2/c1-18(2,3)14-11-15-13(16(17(14)21)19(4,5)6)12-20(22-15)9-7-8-10-20/h11,21H,7-10,12H2,1-6H3

InChI_3D 1S/C20H30O2/c1-18(2,3)14-11-15-13(16(17(14)21)19(4,5)6)12-20(22-15)9-7-8-10-20/h11,21H,7-10,12H2,1-6H3

AuxInfo 1/0/N:13,14,15,16,17,18,8,9,10,11,1,7,2,3,5,4,6,19,20,12,22,21/E:(1,2,3)(4,5,6)(7,8)(9,10)/rA:52nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s2;;s8;s8;s9;s7s10s11;;;;;;;s3s13s14s15;s4s16s17s18;s5s12;s6;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s22;/rC:.8635,-.5043,0;1.7426,.9968,0;;.8737,1.5067,0;1.7359,-.0135,0;.0051,1.0055,0;2.7055,1.3024,0;4.833,-.0409,0;4.8418,.9646,0;3.8741,-.3433,0;3.8883,1.2835,0;3.2901,.4752,0;-.3729,-1.3642,0;-1.3642,.3729,0;-1.7371,-.9913,0;1.8801,3.253,0;-.1199,3.2604,0;.8838,4.2567,0;-.8685,-.4956,0;.8801,3.2567,0;2.6946,-.3321,0;-1.5081,1.8845,0;.8595,-1.0043,0;2.5062,1.761,0;3.1412,1.5476,0;5.3307,.007,0;4.9327,-.5309,0;4.95,1.4527,0;5.3386,.908,0;4.0735,-.8018,0;3.4389,-.5896,0;3.4575,1.5373,0;4.0956,1.7385,0;.0614,-1.1163,0;-.8072,-1.612,0;-.1251,-1.7984,0;-1.7984,.1251,0;-1.612,.8072,0;-.9299,.6207,0;-1.9849,-.557,0;-1.4892,-1.4255,0;-2.1713,-1.2391,0;1.8783,2.753,0;1.8819,3.753,0;2.3801,3.2512,0;-.118,3.7604,0;-.1217,2.7604,0;-.6199,3.2622,0;1.3838,4.2548,0;.3838,4.2585,0;.8856,4.7567,0;-1.9418,1.6357,0;

Duplicates CHEMBL105670

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105670.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105670.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105670.sdf

Formula	C₂₀H₃₀O₂
MW	302.46
InChIKey	FQTAIAPXIMCSIB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.29
logP	5.2349
PSA	29.46
MR	93.501
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.8734
PM7_Total_Energy_ev	-3452.93932
PM7_Electronic_Energy_ev	-29771.5324
PM7_Dipole_Debye	1.68372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.382
PM7_LUMO_Energy_ev	0.275
PM7_COSMO_Area_square_ang	337.37
PM7_COSMO_Volue_cubic_ang	403.54
PM7_Electron_Affinity_ev	-0.275
PM7_Ionization_Energy_ev	8.382
PM7_Energy_Gap_ev	8.657
PM7_Global_Hardness_ev	4.3285
PM7_Global_Softness_ev	0.23102691463555505
PM7_Chemical_Potential_ev	-4.0535
PM7_Electronigativity_ev	4.0535
PM7_Back_Donation_Energy_ev	-1.082125
PM7_Electrophilicity_ev	1.897985705209657
OPENEYE_Name	4,6-di~{tert}-butylspiro[3~{H}-benzofuran-2,1'-cyclopentane]-5-ol
SMILES	c1c(c(c(c2c1OC3(C2)CCCC3)C(C)(C)C)O)C(C)(C)C
Canonical_SMILES	Oc1c(c2CC3(Oc2cc1C(C)(C)C)CCCC3)C(C)(C)C
InChI	1/C20H30O2/c1-18(2,3)14-11-15-13(16(17(14)21)19(4,5)6)12-20(22-15)9-7-8-10-20/h11,21H,7-10,12H2,1-6H3
InChI_3D	1S/C20H30O2/c1-18(2,3)14-11-15-13(16(17(14)21)19(4,5)6)12-20(22-15)9-7-8-10-20/h11,21H,7-10,12H2,1-6H3
AuxInfo	1/0/N:13,14,15,16,17,18,8,9,10,11,1,7,2,3,5,4,6,19,20,12,22,21/E:(1,2,3)(4,5,6)(7,8)(9,10)/rA:52nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s2;;s8;s8;s9;s7s10s11;;;;;;;s3s13s14s15;s4s16s17s18;s5s12;s6;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s22;/rC:.8635,-.5043,0;1.7426,.9968,0;;.8737,1.5067,0;1.7359,-.0135,0;.0051,1.0055,0;2.7055,1.3024,0;4.833,-.0409,0;4.8418,.9646,0;3.8741,-.3433,0;3.8883,1.2835,0;3.2901,.4752,0;-.3729,-1.3642,0;-1.3642,.3729,0;-1.7371,-.9913,0;1.8801,3.253,0;-.1199,3.2604,0;.8838,4.2567,0;-.8685,-.4956,0;.8801,3.2567,0;2.6946,-.3321,0;-1.5081,1.8845,0;.8595,-1.0043,0;2.5062,1.761,0;3.1412,1.5476,0;5.3307,.007,0;4.9327,-.5309,0;4.95,1.4527,0;5.3386,.908,0;4.0735,-.8018,0;3.4389,-.5896,0;3.4575,1.5373,0;4.0956,1.7385,0;.0614,-1.1163,0;-.8072,-1.612,0;-.1251,-1.7984,0;-1.7984,.1251,0;-1.612,.8072,0;-.9299,.6207,0;-1.9849,-.557,0;-1.4892,-1.4255,0;-2.1713,-1.2391,0;1.8783,2.753,0;1.8819,3.753,0;2.3801,3.2512,0;-.118,3.7604,0;-.1217,2.7604,0;-.6199,3.2622,0;1.3838,4.2548,0;.3838,4.2585,0;.8856,4.7567,0;-1.9418,1.6357,0;
Duplicates	CHEMBL105670
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105670.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105670.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105670.sdf