CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104980 (5171)

Formula C₂₁H₃₂O₂

MW 316.48

InChIKey QRVNWGGPTRQWES-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 57

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 5.78

logP 5.625

PSA 29.46

MR 98.308

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.20953

PM7_Total_Energy_ev -3603.06088

PM7_Electronic_Energy_ev -32058.68233

PM7_Dipole_Debye 2.76688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.244

PM7_LUMO_Energy_ev 0.273

PM7_COSMO_Area_square_ang 347.74

PM7_COSMO_Volue_cubic_ang 424.19

PM7_Electron_Affinity_ev -0.273

PM7_Ionization_Energy_ev 8.244

PM7_Energy_Gap_ev 8.517

PM7_Global_Hardness_ev 4.2585

PM7_Global_Softness_ev 0.23482446870963955

PM7_Chemical_Potential_ev -3.9855

PM7_Electronigativity_ev 3.9855

PM7_Back_Donation_Energy_ev -1.064625

PM7_Electrophilicity_ev 1.8650006164142303

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

SMILES c1c(c(c(c2c1OC3(C2)CCCCC3)C(C)(C)C)O)C(C)(C)C

Canonical_SMILES Oc1c(c2CC3(Oc2cc1C(C)(C)C)CCCCC3)C(C)(C)C

InChI 1/C21H32O2/c1-19(2,3)15-12-16-14(17(18(15)22)20(4,5)6)13-21(23-16)10-8-7-9-11-21/h12,22H,7-11,13H2,1-6H3

InChI_3D 1S/C21H32O2/c1-19(2,3)15-12-16-14(17(18(15)22)20(4,5)6)13-21(23-16)10-8-7-9-11-21/h12,22H,7-11,13H2,1-6H3

AuxInfo 1/0/N:14,15,16,17,18,19,8,9,10,11,12,1,7,2,3,5,4,6,20,21,13,23,22/E:(1,2,3)(4,5,6)(8,9)(10,11)/rA:55nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s2;;s8;s8;s9;s10;s7s11s12;;;;;;;s3s14s15s16;s4s17s18s19;s5s13;s6;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s23;/rC:-4.4414,-.9778,0;-3.5581,.5304,0;-5.309,-.471,0;-4.4312,1.0428,0;-3.5649,-.4846,0;-5.3039,.5392,0;-2.5907,.8375,0;;-.5077,-.8672,0;-.5001,.8726,0;-1.5077,-.864,0;-1.5077,.8778,0;-2.0078,.0085,0;-6.6732,-.0981,0;-7.0461,-1.4622,0;-5.6819,-1.8352,0;-3.4248,2.7891,0;-5.4248,2.7965,0;-4.4211,3.7928,0;-6.1775,-.9666,0;-4.4248,2.7928,0;-2.6016,-.8047,0;-6.8171,1.4182,0;-4.4454,-1.4778,0;-2.7896,1.2962,0;-2.1546,1.082,0;.3843,.3198,0;.3814,-.3233,0;-.0387,-1.0406,0;-.5966,-1.3592,0;-.5847,1.3654,0;-.0296,1.0418,0;-1.4224,-1.3567,0;-1.9781,-1.0335,0;-1.9774,1.0491,0;-1.4194,1.3699,0;-6.2389,.1497,0;-7.1074,-.3459,0;-6.921,.3362,0;-7.2939,-1.0279,0;-6.7983,-1.8965,0;-7.4804,-1.71,0;-6.1162,-2.083,0;-5.2477,-1.5874,0;-5.4341,-2.2694,0;-3.4266,2.2891,0;-3.423,3.2891,0;-2.9248,2.7873,0;-5.4229,3.2964,0;-5.4266,2.2965,0;-5.9248,2.7983,0;-3.9211,3.7909,0;-4.9211,3.7946,0;-4.4193,4.2928,0;-7.2508,1.1693,0;

Duplicates CHEMBL104980

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104980.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104980.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104980.sdf

Formula	C₂₁H₃₂O₂
MW	316.48
InChIKey	QRVNWGGPTRQWES-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	57
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	5.78
logP	5.625
PSA	29.46
MR	98.308
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.20953
PM7_Total_Energy_ev	-3603.06088
PM7_Electronic_Energy_ev	-32058.68233
PM7_Dipole_Debye	2.76688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.244
PM7_LUMO_Energy_ev	0.273
PM7_COSMO_Area_square_ang	347.74
PM7_COSMO_Volue_cubic_ang	424.19
PM7_Electron_Affinity_ev	-0.273
PM7_Ionization_Energy_ev	8.244
PM7_Energy_Gap_ev	8.517
PM7_Global_Hardness_ev	4.2585
PM7_Global_Softness_ev	0.23482446870963955
PM7_Chemical_Potential_ev	-3.9855
PM7_Electronigativity_ev	3.9855
PM7_Back_Donation_Energy_ev	-1.064625
PM7_Electrophilicity_ev	1.8650006164142303
OPENEYE_Name	4,6-di~{tert}-butylspiro[3~{H}-benzofuran-2,1'-cyclohexane]-5-ol
SMILES	c1c(c(c(c2c1OC3(C2)CCCCC3)C(C)(C)C)O)C(C)(C)C
Canonical_SMILES	Oc1c(c2CC3(Oc2cc1C(C)(C)C)CCCCC3)C(C)(C)C
InChI	1/C21H32O2/c1-19(2,3)15-12-16-14(17(18(15)22)20(4,5)6)13-21(23-16)10-8-7-9-11-21/h12,22H,7-11,13H2,1-6H3
InChI_3D	1S/C21H32O2/c1-19(2,3)15-12-16-14(17(18(15)22)20(4,5)6)13-21(23-16)10-8-7-9-11-21/h12,22H,7-11,13H2,1-6H3
AuxInfo	1/0/N:14,15,16,17,18,19,8,9,10,11,12,1,7,2,3,5,4,6,20,21,13,23,22/E:(1,2,3)(4,5,6)(8,9)(10,11)/rA:55nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s2;;s8;s8;s9;s10;s7s11s12;;;;;;;s3s14s15s16;s4s17s18s19;s5s13;s6;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s23;/rC:-4.4414,-.9778,0;-3.5581,.5304,0;-5.309,-.471,0;-4.4312,1.0428,0;-3.5649,-.4846,0;-5.3039,.5392,0;-2.5907,.8375,0;;-.5077,-.8672,0;-.5001,.8726,0;-1.5077,-.864,0;-1.5077,.8778,0;-2.0078,.0085,0;-6.6732,-.0981,0;-7.0461,-1.4622,0;-5.6819,-1.8352,0;-3.4248,2.7891,0;-5.4248,2.7965,0;-4.4211,3.7928,0;-6.1775,-.9666,0;-4.4248,2.7928,0;-2.6016,-.8047,0;-6.8171,1.4182,0;-4.4454,-1.4778,0;-2.7896,1.2962,0;-2.1546,1.082,0;.3843,.3198,0;.3814,-.3233,0;-.0387,-1.0406,0;-.5966,-1.3592,0;-.5847,1.3654,0;-.0296,1.0418,0;-1.4224,-1.3567,0;-1.9781,-1.0335,0;-1.9774,1.0491,0;-1.4194,1.3699,0;-6.2389,.1497,0;-7.1074,-.3459,0;-6.921,.3362,0;-7.2939,-1.0279,0;-6.7983,-1.8965,0;-7.4804,-1.71,0;-6.1162,-2.083,0;-5.2477,-1.5874,0;-5.4341,-2.2694,0;-3.4266,2.2891,0;-3.423,3.2891,0;-2.9248,2.7873,0;-5.4229,3.2964,0;-5.4266,2.2965,0;-5.9248,2.7983,0;-3.9211,3.7909,0;-4.9211,3.7946,0;-4.4193,4.2928,0;-7.2508,1.1693,0;
Duplicates	CHEMBL104980
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104980.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104980.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104980.sdf