CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105236_s0 (5430)

Formula C₃₁H₄₈O₄

MW 484.72

InChIKey FKGZJZLGPUOLIB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 88

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.98

logP 6.4532

PSA 55.9

MR 139.717

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.78631

PM7_Total_Energy_ev -5636.84771

PM7_Electronic_Energy_ev -65315.27331

PM7_Dipole_Debye 5.96424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.683

PM7_LUMO_Energy_ev 0.607

PM7_COSMO_Area_square_ang 448.31

PM7_COSMO_Volue_cubic_ang 630.44

PM7_Electron_Affinity_ev -0.607

PM7_Ionization_Energy_ev 9.683

PM7_Energy_Gap_ev 10.29

PM7_Global_Hardness_ev 5.145

PM7_Global_Softness_ev 0.19436345966958213

PM7_Chemical_Potential_ev -4.538

PM7_Electronigativity_ev 4.538

PM7_Back_Donation_Energy_ev -1.28625

PM7_Electrophilicity_ev 2.001306511175899

OPENEYE_Name methyl (1~{R},2~{S},5~{R},8~{S},9~{R},10~{R},13~{R},14~{R},15~{S},17~{S},20~{S})-8-isopropyl-1,2,14,19,19-pentamethyl-18-oxo-16-oxahexacyclo[11.9.0.0^{2,10}.0^{5,9}.0^{14,20}.0^{15,17}]docosane-5-carboxylate

SMILES C1(=O)C2C(O2)C3(C(C1(C)C)CCC4(C3CCC5C4(CCC6(C5C(CC6)C(C)C)C(=O)OC)C)C)C

Canonical_SMILES COC(=O)[C@]12CC[C@H]([C@@H]2[C@@H]2[C@@](CC1)(C)[C@]1(C)CC[C@H]3[C@]([C@@H]1CC2)(C)[C@@H]1O[C@@H]1C(=O)C3(C)C)C(C)C

InChI 1/C31H48O4/c1-17(2)18-11-14-31(26(33)34-8)16-15-28(5)19(22(18)31)9-10-21-29(28,6)13-12-20-27(3,4)24(32)23-25(35-23)30(20,21)7/h17-23,25H,9-16H2,1-8H3

InChI_3D 1S/C31H48O4/c1-17(2)18-11-14-31(26(33)34-8)16-15-28(5)19(22(18)31)9-10-21-29(28,6)13-12-20-27(3,4)24(32)23-25(35-23)30(20,21)7/h17-23,25H,9-16H2,1-8H3/t18-,19+,20+,21+,22+,23+,25+,28-,29+,30-,31+/m0/s1

AuxInfo 1/0/N:28,29,23,24,25,26,27,30,3,4,6,5,9,7,10,8,31,16,12,13,14,15,11,1,17,2,18,20,21,22,19,32,33,35,34/E:(1,2)(3,4)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;;s5;s8;s1;s3;s5;s4;s12;s6s15;s11;s1s13;s2s7s8s15;s10s12;s9s14s20;s13s14s17;s18;s18;s20;s21;s22;;;;s16s28s29;d1;d2;s11s17;s2s30;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;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;s31;/rC:;5.7404,5.3791,0;1.5,4.3301,0;1,3.4641,0;2.5,.866,0;3.5,6.735,0;4.309,6.1472,0;4.5,4.3301,0;3,1.732,0;4,3.4641,0;-.5,.866,0;2.5,4.3301,0;1.5,.866,0;1.5,2.5981,0;3,5.1962,0;2.691,6.1472,0;0,1.7321,0;1,0,0;4,5.1961,0;3,3.4641,0;2.5,2.5981,0;1,1.7321,0;1.9397,-.342,0;.6961,-1.7234,0;3.5,4.3301,0;2,3.4641,0;.125,3.2476,0;.6855,6.349,0;.1787,5.0287,0;7.1417,6.3971,0;1.0923,5.4354,0;-.5,-.866,0;6.3282,4.5701,0;-1,1.7321,0;6.1472,6.2926,0;1.0302,4.5011,0;1.5868,4.8225,0;.617,3.1427,0;.617,3.7855,0;2.9698,.695,0;2.4132,.3736,0;3.1654,7.1066,0;3.8346,7.1066,0;4.559,6.5802,0;4.7658,5.9438,0;4.883,4.6515,0;4.883,4.0087,0;3.383,2.0534,0;3.383,1.4107,0;4.4698,3.2931,0;3.9132,2.9717,0;-.933,.616,0;2.75,3.8971,0;1.75,1.299,0;1.75,2.1651,0;3.2939,5.6007,0;2.441,6.5802,0;.25,1.299,0;2.1107,.1278,0;1.7687,-.8119,0;2.4095,-.513,0;1.1885,-1.8102,0;.2037,-1.6366,0;.6093,-2.2158,0;3.067,4.5801,0;3.933,4.0801,0;3.75,4.7631,0;2.433,3.7141,0;1.75,3.8971,0;1.567,3.2141,0;-.308,2.9976,0;.558,3.4976,0;-.125,3.6806,0;.2288,6.1456,0;.4822,6.8057,0;1.1423,6.5523,0;-.0246,5.4855,0;-.278,4.8253,0;.3821,4.5719,0;7.0894,6.8944,0;7.1939,5.8999,0;7.6389,6.4494,0;1.2957,4.9786,0;

Duplicates CHEMBL105236_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105236_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105236_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105236_s0.sdf

Formula	C₃₁H₄₈O₄
MW	484.72
InChIKey	FKGZJZLGPUOLIB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	88
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.98
logP	6.4532
PSA	55.9
MR	139.717
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.78631
PM7_Total_Energy_ev	-5636.84771
PM7_Electronic_Energy_ev	-65315.27331
PM7_Dipole_Debye	5.96424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.683
PM7_LUMO_Energy_ev	0.607
PM7_COSMO_Area_square_ang	448.31
PM7_COSMO_Volue_cubic_ang	630.44
PM7_Electron_Affinity_ev	-0.607
PM7_Ionization_Energy_ev	9.683
PM7_Energy_Gap_ev	10.29
PM7_Global_Hardness_ev	5.145
PM7_Global_Softness_ev	0.19436345966958213
PM7_Chemical_Potential_ev	-4.538
PM7_Electronigativity_ev	4.538
PM7_Back_Donation_Energy_ev	-1.28625
PM7_Electrophilicity_ev	2.001306511175899
OPENEYE_Name	methyl (1~{R},2~{S},5~{R},8~{S},9~{R},10~{R},13~{R},14~{R},15~{S},17~{S},20~{S})-8-isopropyl-1,2,14,19,19-pentamethyl-18-oxo-16-oxahexacyclo[11.9.0.0^{2,10}.0^{5,9}.0^{14,20}.0^{15,17}]docosane-5-carboxylate
SMILES	C1(=O)C2C(O2)C3(C(C1(C)C)CCC4(C3CCC5C4(CCC6(C5C(CC6)C(C)C)C(=O)OC)C)C)C
Canonical_SMILES	COC(=O)[C@]12CC[C@H]([C@@H]2[C@@H]2[C@@](CC1)(C)[C@]1(C)CC[C@H]3[C@]([C@@H]1CC2)(C)[C@@H]1O[C@@H]1C(=O)C3(C)C)C(C)C
InChI	1/C31H48O4/c1-17(2)18-11-14-31(26(33)34-8)16-15-28(5)19(22(18)31)9-10-21-29(28,6)13-12-20-27(3,4)24(32)23-25(35-23)30(20,21)7/h17-23,25H,9-16H2,1-8H3
InChI_3D	1S/C31H48O4/c1-17(2)18-11-14-31(26(33)34-8)16-15-28(5)19(22(18)31)9-10-21-29(28,6)13-12-20-27(3,4)24(32)23-25(35-23)30(20,21)7/h17-23,25H,9-16H2,1-8H3/t18-,19+,20+,21+,22+,23+,25+,28-,29+,30-,31+/m0/s1
AuxInfo	1/0/N:28,29,23,24,25,26,27,30,3,4,6,5,9,7,10,8,31,16,12,13,14,15,11,1,17,2,18,20,21,22,19,32,33,35,34/E:(1,2)(3,4)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;;s5;s8;s1;s3;s5;s4;s12;s6s15;s11;s1s13;s2s7s8s15;s10s12;s9s14s20;s13s14s17;s18;s18;s20;s21;s22;;;;s16s28s29;d1;d2;s11s17;s2s30;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;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;s31;/rC:;5.7404,5.3791,0;1.5,4.3301,0;1,3.4641,0;2.5,.866,0;3.5,6.735,0;4.309,6.1472,0;4.5,4.3301,0;3,1.732,0;4,3.4641,0;-.5,.866,0;2.5,4.3301,0;1.5,.866,0;1.5,2.5981,0;3,5.1962,0;2.691,6.1472,0;0,1.7321,0;1,0,0;4,5.1961,0;3,3.4641,0;2.5,2.5981,0;1,1.7321,0;1.9397,-.342,0;.6961,-1.7234,0;3.5,4.3301,0;2,3.4641,0;.125,3.2476,0;.6855,6.349,0;.1787,5.0287,0;7.1417,6.3971,0;1.0923,5.4354,0;-.5,-.866,0;6.3282,4.5701,0;-1,1.7321,0;6.1472,6.2926,0;1.0302,4.5011,0;1.5868,4.8225,0;.617,3.1427,0;.617,3.7855,0;2.9698,.695,0;2.4132,.3736,0;3.1654,7.1066,0;3.8346,7.1066,0;4.559,6.5802,0;4.7658,5.9438,0;4.883,4.6515,0;4.883,4.0087,0;3.383,2.0534,0;3.383,1.4107,0;4.4698,3.2931,0;3.9132,2.9717,0;-.933,.616,0;2.75,3.8971,0;1.75,1.299,0;1.75,2.1651,0;3.2939,5.6007,0;2.441,6.5802,0;.25,1.299,0;2.1107,.1278,0;1.7687,-.8119,0;2.4095,-.513,0;1.1885,-1.8102,0;.2037,-1.6366,0;.6093,-2.2158,0;3.067,4.5801,0;3.933,4.0801,0;3.75,4.7631,0;2.433,3.7141,0;1.75,3.8971,0;1.567,3.2141,0;-.308,2.9976,0;.558,3.4976,0;-.125,3.6806,0;.2288,6.1456,0;.4822,6.8057,0;1.1423,6.5523,0;-.0246,5.4855,0;-.278,4.8253,0;.3821,4.5719,0;7.0894,6.8944,0;7.1939,5.8999,0;7.6389,6.4494,0;1.2957,4.9786,0;
Duplicates	CHEMBL105236_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105236_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105236_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105236_s0.sdf