CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103081_s0 (3181)

Formula C₃₂H₅₀O₆

MW 530.74

InChIKey QJQGTCCCAJRIPR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 92

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.41

logP 5.3817

PSA 93.06

MR 148.786

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -292.27444

PM7_Total_Energy_ev -6378.2396

PM7_Electronic_Energy_ev -74107.60205

PM7_Dipole_Debye 5.88663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.163

PM7_LUMO_Energy_ev 0.931

PM7_COSMO_Area_square_ang 482.02

PM7_COSMO_Volue_cubic_ang 688.95

PM7_Electron_Affinity_ev -0.931

PM7_Ionization_Energy_ev 9.163

PM7_Energy_Gap_ev 10.094

PM7_Global_Hardness_ev 5.047

PM7_Global_Softness_ev 0.19813750743015654

PM7_Chemical_Potential_ev -4.116

PM7_Electronigativity_ev 4.116

PM7_Back_Donation_Energy_ev -1.26175

PM7_Electrophilicity_ev 1.6783689320388349

OPENEYE_Name [(1~{S},2~{S},4~{R},6~{R},7~{S},9~{R},13~{S},14~{R},15~{S},20~{R})-13-hydroxy-6-(1-hydroxy-1-methyl-ethyl)-1,2,9,15,19,19-hexamethyl-18-oxo-5-oxapentacyclo[12.8.0.0^{2,11}.0^{4,10}.0^{15,20}]docos-10-en-7-yl] acetate

SMILES C12=C3C(CC(C(OC3CC1(C4(CCC5C(C(=O)CCC5(C4C(C2)O)C)(C)C)C)C)C(C)(C)O)OC(=O)C)C

Canonical_SMILES CC(=O)O[C@H]1C[C@@H](C)C2=C3C[C@H](O)[C@H]4[C@]([C@@]3(C[C@H]2O[C@H]1C(O)(C)C)C)(C)CC[C@@H]1[C@]4(C)CCC(=O)C1(C)C

InChI 1/C32H50O6/c1-17-14-21(37-18(2)33)27(29(5,6)36)38-22-16-32(9)19(25(17)22)15-20(34)26-30(7)12-11-24(35)28(3,4)23(30)10-13-31(26,32)8/h17,20-23,26-27,34,36H,10-16H2,1-9H3

InChI_3D 1S/C32H50O6/c1-17-14-21(37-18(2)33)27(29(5,6)36)38-22-16-32(9)19(25(17)22)15-20(34)26-30(7)12-11-24(35)28(3,4)23(30)10-13-31(26,32)8/h17,20-23,26-27,34,36H,10-16H2,1-9H3/t17-,20+,21+,22-,23+,26-,27-,30+,31+,32-/m1/s1

AuxInfo 1/0/N:24,23,26,27,30,31,28,29,25,8,6,7,9,10,5,11,12,4,1,16,17,13,14,3,2,15,18,20,32,21,22,19,34,36,33,37,38,35/E:(3,4)(5,6)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3;s6;;s8;;;s2s10;s2s11;s8;;s5s15;s10;s17;s1s11;s3s14;s7s14s15;s9s15s19;s4;s12;s19;s20;s20;s21;s22;;;s18s30s31;d3;d4;s13s18;s16;s32;s4s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s36;s37;/rC:;-.309,-.9511,0;2.5,4.3301,0;-1.9563,-5.3038,0;-.5,.866,0;1.5,4.3301,0;1,3.4641,0;3,1.7321,0;2.5,.866,0;-1.666,-2.1366,0;1.309,-.9511,0;-1.273,-1.2171,0;.5,-1.5388,0;2.5,2.5981,0;1,1.7321,0;0,1.732,0;-1.1921,-3.0172,0;-.2082,-3.1958,0;1,0,0;3,3.4641,0;1.5,2.5981,0;1.5,.866,0;-1.9115,-6.3028,0;-2.9949,-.9046,0;.5,.866,0;4.3406,4.589,0;4.3406,2.3392,0;2,1.7321,0;2.375,-.6495,0;1.7954,-3.4154,0;.6198,-5.0334,0;1.2076,-4.2244,0;3,5.1962,0;-2.8439,-4.8432,0;.5449,-2.5378,0;-1.6445,2.3306,0;2.0166,-4.8122,0;-1.1136,-4.7655,0;-.883,.5446,0;-.883,1.1874,0;1.0301,4.5011,0;1.5868,4.8225,0;.617,3.1427,0;.617,3.7855,0;3.383,2.0534,0;3.383,1.4107,0;2.9698,.695,0;2.4132,.3736,0;-2.0425,-2.4656,0;-2.0705,-1.8427,0;1.7658,-.7477,0;1.559,-1.3841,0;-1.2954,-.7176,0;.0597,-1.7758,0;2.25,3.0311,0;.75,2.1651,0;.0868,2.2245,0;-1.6741,-3.1502,0;-.4047,-3.6555,0;-2.411,-6.3252,0;-1.412,-6.2804,0;-1.889,-6.8023,0;-2.9056,-.4127,0;-3.0841,-1.3966,0;-3.4868,-.8153,0;.067,.616,0;.933,1.116,0;.25,1.299,0;4.0192,4.972,0;4.662,4.206,0;4.7236,4.9104,0;4.662,2.7223,0;4.0192,1.9562,0;4.7236,2.0178,0;2.433,1.9821,0;1.567,1.4821,0;2.25,1.299,0;1.942,-.8995,0;2.808,-.3995,0;2.625,-1.0825,0;1.3909,-3.1215,0;2.1999,-3.7093,0;2.0893,-3.0109,0;1.0243,-5.3273,0;.2153,-4.7395,0;.3259,-5.4379,0;-1.7313,2.823,0;2.4734,-4.6088,0;

Duplicates CHEMBL103081_s0;CHEMBL3632955;CHEMBL4448140

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103081_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103081_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103081_s0.sdf

Formula	C₃₂H₅₀O₆
MW	530.74
InChIKey	QJQGTCCCAJRIPR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	92
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.41
logP	5.3817
PSA	93.06
MR	148.786
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-292.27444
PM7_Total_Energy_ev	-6378.2396
PM7_Electronic_Energy_ev	-74107.60205
PM7_Dipole_Debye	5.88663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.163
PM7_LUMO_Energy_ev	0.931
PM7_COSMO_Area_square_ang	482.02
PM7_COSMO_Volue_cubic_ang	688.95
PM7_Electron_Affinity_ev	-0.931
PM7_Ionization_Energy_ev	9.163
PM7_Energy_Gap_ev	10.094
PM7_Global_Hardness_ev	5.047
PM7_Global_Softness_ev	0.19813750743015654
PM7_Chemical_Potential_ev	-4.116
PM7_Electronigativity_ev	4.116
PM7_Back_Donation_Energy_ev	-1.26175
PM7_Electrophilicity_ev	1.6783689320388349
OPENEYE_Name	[(1~{S},2~{S},4~{R},6~{R},7~{S},9~{R},13~{S},14~{R},15~{S},20~{R})-13-hydroxy-6-(1-hydroxy-1-methyl-ethyl)-1,2,9,15,19,19-hexamethyl-18-oxo-5-oxapentacyclo[12.8.0.0^{2,11}.0^{4,10}.0^{15,20}]docos-10-en-7-yl] acetate
SMILES	C12=C3C(CC(C(OC3CC1(C4(CCC5C(C(=O)CCC5(C4C(C2)O)C)(C)C)C)C)C(C)(C)O)OC(=O)C)C
Canonical_SMILES	CC(=O)O[C@H]1C[C@@H](C)C2=C3C[C@H](O)[C@H]4[C@]([C@@]3(C[C@H]2O[C@H]1C(O)(C)C)C)(C)CC[C@@H]1[C@]4(C)CCC(=O)C1(C)C
InChI	1/C32H50O6/c1-17-14-21(37-18(2)33)27(29(5,6)36)38-22-16-32(9)19(25(17)22)15-20(34)26-30(7)12-11-24(35)28(3,4)23(30)10-13-31(26,32)8/h17,20-23,26-27,34,36H,10-16H2,1-9H3
InChI_3D	1S/C32H50O6/c1-17-14-21(37-18(2)33)27(29(5,6)36)38-22-16-32(9)19(25(17)22)15-20(34)26-30(7)12-11-24(35)28(3,4)23(30)10-13-31(26,32)8/h17,20-23,26-27,34,36H,10-16H2,1-9H3/t17-,20+,21+,22-,23+,26-,27-,30+,31+,32-/m1/s1
AuxInfo	1/0/N:24,23,26,27,30,31,28,29,25,8,6,7,9,10,5,11,12,4,1,16,17,13,14,3,2,15,18,20,32,21,22,19,34,36,33,37,38,35/E:(3,4)(5,6)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3;s6;;s8;;;s2s10;s2s11;s8;;s5s15;s10;s17;s1s11;s3s14;s7s14s15;s9s15s19;s4;s12;s19;s20;s20;s21;s22;;;s18s30s31;d3;d4;s13s18;s16;s32;s4s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s36;s37;/rC:;-.309,-.9511,0;2.5,4.3301,0;-1.9563,-5.3038,0;-.5,.866,0;1.5,4.3301,0;1,3.4641,0;3,1.7321,0;2.5,.866,0;-1.666,-2.1366,0;1.309,-.9511,0;-1.273,-1.2171,0;.5,-1.5388,0;2.5,2.5981,0;1,1.7321,0;0,1.732,0;-1.1921,-3.0172,0;-.2082,-3.1958,0;1,0,0;3,3.4641,0;1.5,2.5981,0;1.5,.866,0;-1.9115,-6.3028,0;-2.9949,-.9046,0;.5,.866,0;4.3406,4.589,0;4.3406,2.3392,0;2,1.7321,0;2.375,-.6495,0;1.7954,-3.4154,0;.6198,-5.0334,0;1.2076,-4.2244,0;3,5.1962,0;-2.8439,-4.8432,0;.5449,-2.5378,0;-1.6445,2.3306,0;2.0166,-4.8122,0;-1.1136,-4.7655,0;-.883,.5446,0;-.883,1.1874,0;1.0301,4.5011,0;1.5868,4.8225,0;.617,3.1427,0;.617,3.7855,0;3.383,2.0534,0;3.383,1.4107,0;2.9698,.695,0;2.4132,.3736,0;-2.0425,-2.4656,0;-2.0705,-1.8427,0;1.7658,-.7477,0;1.559,-1.3841,0;-1.2954,-.7176,0;.0597,-1.7758,0;2.25,3.0311,0;.75,2.1651,0;.0868,2.2245,0;-1.6741,-3.1502,0;-.4047,-3.6555,0;-2.411,-6.3252,0;-1.412,-6.2804,0;-1.889,-6.8023,0;-2.9056,-.4127,0;-3.0841,-1.3966,0;-3.4868,-.8153,0;.067,.616,0;.933,1.116,0;.25,1.299,0;4.0192,4.972,0;4.662,4.206,0;4.7236,4.9104,0;4.662,2.7223,0;4.0192,1.9562,0;4.7236,2.0178,0;2.433,1.9821,0;1.567,1.4821,0;2.25,1.299,0;1.942,-.8995,0;2.808,-.3995,0;2.625,-1.0825,0;1.3909,-3.1215,0;2.1999,-3.7093,0;2.0893,-3.0109,0;1.0243,-5.3273,0;.2153,-4.7395,0;.3259,-5.4379,0;-1.7313,2.823,0;2.4734,-4.6088,0;
Duplicates	CHEMBL103081_s0;CHEMBL3632955;CHEMBL4448140
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103081_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103081_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103081_s0.sdf