CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191592 (2533929)

Formula C₂₀H₂₈O₃

MW 316.44

InChIKey GGTHWUGTBMEPRT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 2.9684

PSA 49.69

MR 89.6626

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.1969

PM7_Total_Energy_ev -3719.64182

PM7_Electronic_Energy_ev -33482.00466

PM7_Dipole_Debye 5.08386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.202

PM7_LUMO_Energy_ev 0.694

PM7_COSMO_Area_square_ang 307.89

PM7_COSMO_Volue_cubic_ang 393.01

PM7_Electron_Affinity_ev -0.694

PM7_Ionization_Energy_ev 9.202

PM7_Energy_Gap_ev 9.896

PM7_Global_Hardness_ev 4.948

PM7_Global_Softness_ev 0.2021018593371059

PM7_Chemical_Potential_ev -4.254

PM7_Electronigativity_ev 4.254

PM7_Back_Donation_Energy_ev -1.237

PM7_Electrophilicity_ev 1.8286697655618431

OPENEYE_Name (1~{S},4~{S},6~{R},7~{S},10~{R},11~{R},15~{S},16~{R})-6,7,10,14-tetramethyl-17-oxapentacyclo[8.7.0.0^{2,7}.0^{3,16}.0^{11,16}]heptadeca-2,13-diene-4,15-diol

SMILES C1=C(C(C23C4=C5C(O2)C(C3C1)(CCC5(C(CC4O)C)C)C)O)C

Canonical_SMILES CC1=CC[C@H]2[C@@]3([C@H]1O)O[C@H]1[C@]2(C)CC[C@@]2(C1=C3[C@@H](O)C[C@H]2C)C

InChI 1/C20H28O3/c1-10-5-6-13-19(4)8-7-18(3)11(2)9-12(21)14-15(18)17(19)23-20(13,14)16(10)22/h5,11-13,16-17,21-22H,6-9H2,1-4H3

InChI_3D 1S/C20H28O3/c1-10-5-6-13-19(4)8-7-18(3)11(2)9-12(21)14-15(18)17(19)23-20(13,14)16(10)22/h5,11-13,16-17,21-22H,6-9H2,1-4H3/t11-,12+,13-,16+,17-,18+,19-,20-/m1/s1

AuxInfo 1/0/N:17,18,19,20,1,5,6,7,8,4,13,10,12,3,2,11,9,14,16,15,22,23,21/rA:51cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s6;;s2;s3s8;s4;s5;s8;s2s6s13;s3s11s12;s7s9s12;s4;s13;s14;s16;s9s15;s10;s11;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;/rC:;2.5,-2.5981,0;1.5,-2.5981,0;-.5,-.866,0;5.2226,-.3743,0;4,-3.4641,0;4.5,-2.5981,0;1.5,-4.3301,0;3,-1.7321,0;1,-3.4641,0;0,-1.7321,0;4.309,-.781,0;2.5,-4.3301,0;3,-3.4641,0;1,-1.7321,0;4,-1.7321,0;-1.5,-.866,0;4.1445,-4.9287,0;2,-3.4641,0;5.7404,-1.5491,0;2.691,-.781,0;-.3406,-4.589,0;-.9397,-2.0741,0;-.25,.433,0;5.7213,-.3394,0;5.3435,-.8594,0;4.4698,-3.6351,0;3.9132,-3.9565,0;4.883,-2.2767,0;4.883,-2.9195,0;1.5868,-4.8225,0;1.0302,-4.5011,0;2.5027,-1.6798,0;.617,-3.1427,0;.0868,-2.2245,0;4.3613,-.2837,0;2.4132,-4.8225,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;4.3155,-4.4588,0;3.9735,-5.3985,0;4.6143,-5.0997,0;2,-3.9641,0;2,-2.9641,0;1.5,-3.4641,0;5.6881,-1.0519,0;5.7927,-2.0464,0;6.2377,-1.4969,0;-.8104,-4.418,0;-1.0265,-2.5665,0;

Duplicates CHEMBL5191592

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191592.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191592.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191592.sdf

Formula	C₂₀H₂₈O₃
MW	316.44
InChIKey	GGTHWUGTBMEPRT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	2.9684
PSA	49.69
MR	89.6626
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.1969
PM7_Total_Energy_ev	-3719.64182
PM7_Electronic_Energy_ev	-33482.00466
PM7_Dipole_Debye	5.08386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.202
PM7_LUMO_Energy_ev	0.694
PM7_COSMO_Area_square_ang	307.89
PM7_COSMO_Volue_cubic_ang	393.01
PM7_Electron_Affinity_ev	-0.694
PM7_Ionization_Energy_ev	9.202
PM7_Energy_Gap_ev	9.896
PM7_Global_Hardness_ev	4.948
PM7_Global_Softness_ev	0.2021018593371059
PM7_Chemical_Potential_ev	-4.254
PM7_Electronigativity_ev	4.254
PM7_Back_Donation_Energy_ev	-1.237
PM7_Electrophilicity_ev	1.8286697655618431
OPENEYE_Name	(1~{S},4~{S},6~{R},7~{S},10~{R},11~{R},15~{S},16~{R})-6,7,10,14-tetramethyl-17-oxapentacyclo[8.7.0.0^{2,7}.0^{3,16}.0^{11,16}]heptadeca-2,13-diene-4,15-diol
SMILES	C1=C(C(C23C4=C5C(O2)C(C3C1)(CCC5(C(CC4O)C)C)C)O)C
Canonical_SMILES	CC1=CC[C@H]2[C@@]3([C@H]1O)O[C@H]1[C@]2(C)CC[C@@]2(C1=C3[C@@H](O)C[C@H]2C)C
InChI	1/C20H28O3/c1-10-5-6-13-19(4)8-7-18(3)11(2)9-12(21)14-15(18)17(19)23-20(13,14)16(10)22/h5,11-13,16-17,21-22H,6-9H2,1-4H3
InChI_3D	1S/C20H28O3/c1-10-5-6-13-19(4)8-7-18(3)11(2)9-12(21)14-15(18)17(19)23-20(13,14)16(10)22/h5,11-13,16-17,21-22H,6-9H2,1-4H3/t11-,12+,13-,16+,17-,18+,19-,20-/m1/s1
AuxInfo	1/0/N:17,18,19,20,1,5,6,7,8,4,13,10,12,3,2,11,9,14,16,15,22,23,21/rA:51cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s6;;s2;s3s8;s4;s5;s8;s2s6s13;s3s11s12;s7s9s12;s4;s13;s14;s16;s9s15;s10;s11;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;/rC:;2.5,-2.5981,0;1.5,-2.5981,0;-.5,-.866,0;5.2226,-.3743,0;4,-3.4641,0;4.5,-2.5981,0;1.5,-4.3301,0;3,-1.7321,0;1,-3.4641,0;0,-1.7321,0;4.309,-.781,0;2.5,-4.3301,0;3,-3.4641,0;1,-1.7321,0;4,-1.7321,0;-1.5,-.866,0;4.1445,-4.9287,0;2,-3.4641,0;5.7404,-1.5491,0;2.691,-.781,0;-.3406,-4.589,0;-.9397,-2.0741,0;-.25,.433,0;5.7213,-.3394,0;5.3435,-.8594,0;4.4698,-3.6351,0;3.9132,-3.9565,0;4.883,-2.2767,0;4.883,-2.9195,0;1.5868,-4.8225,0;1.0302,-4.5011,0;2.5027,-1.6798,0;.617,-3.1427,0;.0868,-2.2245,0;4.3613,-.2837,0;2.4132,-4.8225,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;4.3155,-4.4588,0;3.9735,-5.3985,0;4.6143,-5.0997,0;2,-3.9641,0;2,-2.9641,0;1.5,-3.4641,0;5.6881,-1.0519,0;5.7927,-2.0464,0;6.2377,-1.4969,0;-.8104,-4.418,0;-1.0265,-2.5665,0;
Duplicates	CHEMBL5191592
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191592.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191592.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191592.sdf