CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189436 (2531507)

Formula C₂₈H₄₂O₃

MW 426.64

InChIKey RIYZDCLBHMLZIU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.23

logP 6.1532

PSA 46.67

MR 126.707

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.21185

PM7_Total_Energy_ev -4892.46652

PM7_Electronic_Energy_ev -49450.0618

PM7_Dipole_Debye 5.18173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.685

PM7_LUMO_Energy_ev 0.34

PM7_COSMO_Area_square_ang 439.54

PM7_COSMO_Volue_cubic_ang 570.19

PM7_Electron_Affinity_ev -0.34

PM7_Ionization_Energy_ev 9.685

PM7_Energy_Gap_ev 10.025

PM7_Global_Hardness_ev 5.0125

PM7_Global_Softness_ev 0.19950124688279303

PM7_Chemical_Potential_ev -4.6725

PM7_Electronigativity_ev 4.6725

PM7_Back_Donation_Energy_ev -1.253125

PM7_Electrophilicity_ev 2.1777811720698255

OPENEYE_Name (1~{R},3~{S},6~{R},7~{R},10~{R},11~{S},16~{R})-7,11-dimethyl-6-[(~{E},1~{R},4~{S})-1,4,5-trimethylhex-2-enyl]-2-oxapentacyclo[8.8.0.0^{1,3}.0^{3,7}.0^{11,16}]octadecane-14,18-dione

SMILES C1(=O)CCC2(C(C1)CC(=O)C34C2CCC5(C3(O4)CCC5C(C=CC(C)C(C)C)C)C)C

Canonical_SMILES O=C1CC[C@]2([C@H](C1)CC(=O)[C@]13[C@@H]2CC[C@]2([C@@]3(O1)CC[C@@H]2[C@@H](/C=C/[C@H](C(C)C)C)C)C)C

InChI 1/C28H42O3/c1-17(2)18(3)7-8-19(4)22-10-14-27-26(22,6)13-11-23-25(5)12-9-21(29)15-20(25)16-24(30)28(23,27)31-27/h7-8,17-20,22-23H,9-16H2,1-6H3

InChI_3D 1S/C28H42O3/c1-17(2)18(3)7-8-19(4)22-10-14-27-26(22,6)13-11-23-25(5)12-9-21(29)15-20(25)16-24(30)28(23,27)31-27/h7-8,17-20,22-23H,9-16H2,1-6H3/b8-7+/t18-,19-,20-,22-,23-,25+,26-,27+,28+/m1/s1

AuxInfo 1/0/N:24,25,23,22,20,21,4,3,5,10,9,8,11,12,6,7,28,27,26,13,1,15,14,2,17,18,19,16,29,30,31/E:(1,2)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w3;s1;s1;s2;s5;;;s9;s10;s6s7;s9;s10;s2s14;s8s13s14;s11s15;s12s16s18;s17;s18;;;;;s3s15s22;s4s23;s24s25s27;d1;d2;s16s19;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;/rC:;3,-1.7321,0;2.8031,-6.4393,0;2.8031,-7.4393,0;-.5,-.866,0;1,0,0;2.5,-.866,0;0,-1.7321,0;1,-3.4641,0;4.0827,-4.6665,0;1.5,-4.3301,0;3.9781,-3.672,0;1.5,-.866,0;1.5,-2.5981,0;3.1691,-5.0733,0;2.5,-2.5981,0;1,-1.7321,0;2.5,-4.3301,0;3,-3.4641,0;.5,-.866,0;2,-3.4641,0;4.1691,-6.8053,0;1.4371,-7.0733,0;1.5711,-9.3053,0;2.9371,-9.6713,0;3.6691,-5.9393,0;1.9371,-7.9393,0;2.4371,-8.8053,0;-.5,.866,0;4,-1.7321,0;3.5,-2.5981,0;2.3701,-6.1893,0;3.2361,-7.6893,0;-.883,-1.1874,0;-.883,-.5446,0;.9132,.4924,0;1.4698,.171,0;2.4132,-.3736,0;2.9698,-.695,0;.0868,-2.2245,0;-.4698,-1.9031,0;.617,-3.7855,0;.617,-3.1427,0;4.5717,-4.5626,0;4.2372,-5.1421,0;1.5868,-4.8225,0;1.0302,-4.5011,0;4.0304,-3.1748,0;4.4781,-3.672,0;1.75,-1.299,0;1.75,-2.1651,0;2.7646,-5.3672,0;.933,-.616,0;.25,-.433,0;.067,-1.116,0;1.567,-3.7141,0;2.433,-3.2141,0;1.75,-3.0311,0;4.6021,-6.5553,0;3.7361,-7.0553,0;4.4191,-7.2383,0;1.0041,-7.3233,0;1.8701,-6.8233,0;1.1871,-6.6403,0;1.3211,-8.8723,0;1.8211,-9.7383,0;1.138,-9.5553,0;2.5041,-9.9213,0;3.3701,-9.4213,0;3.1871,-10.1044,0;4.1021,-5.6893,0;1.5041,-8.1893,0;2.8701,-8.5553,0;

Duplicates CHEMBL5189436

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189436.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189436.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189436.sdf

Formula	C₂₈H₄₂O₃
MW	426.64
InChIKey	RIYZDCLBHMLZIU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.23
logP	6.1532
PSA	46.67
MR	126.707
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.21185
PM7_Total_Energy_ev	-4892.46652
PM7_Electronic_Energy_ev	-49450.0618
PM7_Dipole_Debye	5.18173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.685
PM7_LUMO_Energy_ev	0.34
PM7_COSMO_Area_square_ang	439.54
PM7_COSMO_Volue_cubic_ang	570.19
PM7_Electron_Affinity_ev	-0.34
PM7_Ionization_Energy_ev	9.685
PM7_Energy_Gap_ev	10.025
PM7_Global_Hardness_ev	5.0125
PM7_Global_Softness_ev	0.19950124688279303
PM7_Chemical_Potential_ev	-4.6725
PM7_Electronigativity_ev	4.6725
PM7_Back_Donation_Energy_ev	-1.253125
PM7_Electrophilicity_ev	2.1777811720698255
OPENEYE_Name	(1~{R},3~{S},6~{R},7~{R},10~{R},11~{S},16~{R})-7,11-dimethyl-6-[(~{E},1~{R},4~{S})-1,4,5-trimethylhex-2-enyl]-2-oxapentacyclo[8.8.0.0^{1,3}.0^{3,7}.0^{11,16}]octadecane-14,18-dione
SMILES	C1(=O)CCC2(C(C1)CC(=O)C34C2CCC5(C3(O4)CCC5C(C=CC(C)C(C)C)C)C)C
Canonical_SMILES	O=C1CC[C@]2([C@H](C1)CC(=O)[C@]13[C@@H]2CC[C@]2([C@@]3(O1)CC[C@@H]2[C@@H](/C=C/[C@H](C(C)C)C)C)C)C
InChI	1/C28H42O3/c1-17(2)18(3)7-8-19(4)22-10-14-27-26(22,6)13-11-23-25(5)12-9-21(29)15-20(25)16-24(30)28(23,27)31-27/h7-8,17-20,22-23H,9-16H2,1-6H3
InChI_3D	1S/C28H42O3/c1-17(2)18(3)7-8-19(4)22-10-14-27-26(22,6)13-11-23-25(5)12-9-21(29)15-20(25)16-24(30)28(23,27)31-27/h7-8,17-20,22-23H,9-16H2,1-6H3/b8-7+/t18-,19-,20-,22-,23-,25+,26-,27+,28+/m1/s1
AuxInfo	1/0/N:24,25,23,22,20,21,4,3,5,10,9,8,11,12,6,7,28,27,26,13,1,15,14,2,17,18,19,16,29,30,31/E:(1,2)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w3;s1;s1;s2;s5;;;s9;s10;s6s7;s9;s10;s2s14;s8s13s14;s11s15;s12s16s18;s17;s18;;;;;s3s15s22;s4s23;s24s25s27;d1;d2;s16s19;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;/rC:;3,-1.7321,0;2.8031,-6.4393,0;2.8031,-7.4393,0;-.5,-.866,0;1,0,0;2.5,-.866,0;0,-1.7321,0;1,-3.4641,0;4.0827,-4.6665,0;1.5,-4.3301,0;3.9781,-3.672,0;1.5,-.866,0;1.5,-2.5981,0;3.1691,-5.0733,0;2.5,-2.5981,0;1,-1.7321,0;2.5,-4.3301,0;3,-3.4641,0;.5,-.866,0;2,-3.4641,0;4.1691,-6.8053,0;1.4371,-7.0733,0;1.5711,-9.3053,0;2.9371,-9.6713,0;3.6691,-5.9393,0;1.9371,-7.9393,0;2.4371,-8.8053,0;-.5,.866,0;4,-1.7321,0;3.5,-2.5981,0;2.3701,-6.1893,0;3.2361,-7.6893,0;-.883,-1.1874,0;-.883,-.5446,0;.9132,.4924,0;1.4698,.171,0;2.4132,-.3736,0;2.9698,-.695,0;.0868,-2.2245,0;-.4698,-1.9031,0;.617,-3.7855,0;.617,-3.1427,0;4.5717,-4.5626,0;4.2372,-5.1421,0;1.5868,-4.8225,0;1.0302,-4.5011,0;4.0304,-3.1748,0;4.4781,-3.672,0;1.75,-1.299,0;1.75,-2.1651,0;2.7646,-5.3672,0;.933,-.616,0;.25,-.433,0;.067,-1.116,0;1.567,-3.7141,0;2.433,-3.2141,0;1.75,-3.0311,0;4.6021,-6.5553,0;3.7361,-7.0553,0;4.4191,-7.2383,0;1.0041,-7.3233,0;1.8701,-6.8233,0;1.1871,-6.6403,0;1.3211,-8.8723,0;1.8211,-9.7383,0;1.138,-9.5553,0;2.5041,-9.9213,0;3.3701,-9.4213,0;3.1871,-10.1044,0;4.1021,-5.6893,0;1.5041,-8.1893,0;2.8701,-8.5553,0;
Duplicates	CHEMBL5189436
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189436.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189436.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189436.sdf