CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187592 (2529511)

Formula C₂₉H₄₂O₅

MW 470.65

InChIKey GBKLDHZPSASUNE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 78

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 6

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 7.09

logP 6.64

PSA 57.9

MR 139.775

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.14221

PM7_Total_Energy_ev -5604.53922

PM7_Electronic_Energy_ev -53543.84308

PM7_Dipole_Debye 5.11828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.701

PM7_LUMO_Energy_ev -1.125

PM7_COSMO_Area_square_ang 520.09

PM7_COSMO_Volue_cubic_ang 619.19

PM7_Electron_Affinity_ev 1.125

PM7_Ionization_Energy_ev 8.701

PM7_Energy_Gap_ev 7.576

PM7_Global_Hardness_ev 3.788

PM7_Global_Softness_ev 0.26399155227032733

PM7_Chemical_Potential_ev -4.913

PM7_Electronigativity_ev 4.913

PM7_Back_Donation_Energy_ev -0.947

PM7_Electrophilicity_ev 3.1860571541710665

OPENEYE_Name 4-methoxy-5-methyl-6-[(1~{E},3~{E},5~{E})-6-[(1~{R},3~{S},4~{R},5~{S},7~{R},8~{S})-1,3,5,7-tetramethyl-4,8-dipropyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]hexa-1,3,5-trienyl]pyran-2-one

SMILES c1c(c(c(oc1=O)C=CC=CC=CC2(C(C3(C(C(O2)(C(O3)C)C)CCC)C)CCC)C)C)OC

Canonical_SMILES CCC[C@H]1[C@](C)(/C=C/C=C/C=C/c2oc(=O)cc(c2C)OC)O[C@@]2([C@H]([C@@]1(C)O[C@@H]2C)CCC)C

InChI 1/C29H42O5/c1-9-15-24-27(5,34-28(6)21(4)33-29(24,7)25(28)16-10-2)18-14-12-11-13-17-22-20(3)23(31-8)19-26(30)32-22/h11-14,17-19,21,24-25H,9-10,15-16H2,1-8H3

InChI_3D 1S/C29H42O5/c1-9-15-24-27(5,34-28(6)21(4)33-29(24,7)25(28)16-10-2)18-14-12-11-13-17-22-20(3)23(31-8)19-26(30)32-22/h11-14,17-19,21,24-25H,9-10,15-16H2,1-8H3/b12-11+,17-13+,18-14+/t21-,24+,25-,27+,28+,29+/m1/s1

AuxInfo 1/0/N:23,24,18,19,20,22,21,25,28,29,8,9,7,10,26,27,6,11,1,2,14,4,3,12,13,5,15,17,16,30,34,31,32,33/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;s4;w6;s7;w8;s9;w10;;;;s11s12;s12s13;s13s14;s2;s14;s15;s16;s17;;;;s12;s13;s23s26;s24s27;d5;s4s5;s14s16;s15s17;s3s25;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;/rC:7.4303,2.8133,0;6.829,1.1858,0;7.5963,1.8272,0;5.8861,1.5342,0;6.4873,3.1617,0;5.1189,.8928,0;4.1798,1.2366,0;3.4126,.5952,0;2.4735,.939,0;1.7063,.2976,0;.7672,.6414,0;-.5,-.866,0;-.9053,-.0567,0;-2.4504,.51,0;;-1.5056,-.866,0;-1.5056,.8716,0;6.9994,.2005,0;-4.1881,.3031,0;.7654,-.6435,0;-1.8291,-2.5858,0;-1.8237,2.5925,0;.4604,-3.3439,0;.5701,2.4703,0;9.3035,2.1198,0;1.1445,-1.4645,0;.4404,1.062,0;.8024,-2.4042,0;1.2094,1.7013,0;6.3213,4.1478,0;5.7105,2.5239,0;-2.4554,-.4956,0;-.5,.8716,0;8.5344,1.4807,0;7.8153,3.1323,0;5.2048,.4003,0;4.0939,1.7291,0;3.4985,.1026,0;2.3876,1.4315,0;1.7922,-.195,0;.6813,1.1339,0;-.5868,-1.3584,0;-.5421,-.4003,0;-2.5702,.9954,0;7.4921,.2856,0;6.5067,.1153,0;7.0845,-.2922,0;-4.129,-.1934,0;-4.2472,.7996,0;-4.6846,.2439,0;1.0872,-.2608,0;.4437,-1.0262,0;1.1482,-.9653,0;-1.3377,-2.6783,0;-1.9215,-3.0772,0;-2.3205,-2.4934,0;-1.332,2.6833,0;-2.3153,2.5016,0;-1.9145,3.0841,0;.9302,-3.5149,0;-.0094,-3.1729,0;.2894,-3.8138,0;.9546,2.7899,0;.1856,2.1506,0;.2505,2.8548,0;8.9839,2.5043,0;9.623,1.7352,0;9.688,2.4393,0;1.6143,-1.6356,0;1.3155,-.9947,0;.1208,1.4465,0;.7601,.6775,0;.3326,-2.2332,0;1.2723,-2.5753,0;1.529,1.3168,0;1.5939,2.0209,0;

Duplicates CHEMBL5187592

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187592.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187592.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187592.sdf

Formula	C₂₉H₄₂O₅
MW	470.65
InChIKey	GBKLDHZPSASUNE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	78
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	6
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	7.09
logP	6.64
PSA	57.9
MR	139.775
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.14221
PM7_Total_Energy_ev	-5604.53922
PM7_Electronic_Energy_ev	-53543.84308
PM7_Dipole_Debye	5.11828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.701
PM7_LUMO_Energy_ev	-1.125
PM7_COSMO_Area_square_ang	520.09
PM7_COSMO_Volue_cubic_ang	619.19
PM7_Electron_Affinity_ev	1.125
PM7_Ionization_Energy_ev	8.701
PM7_Energy_Gap_ev	7.576
PM7_Global_Hardness_ev	3.788
PM7_Global_Softness_ev	0.26399155227032733
PM7_Chemical_Potential_ev	-4.913
PM7_Electronigativity_ev	4.913
PM7_Back_Donation_Energy_ev	-0.947
PM7_Electrophilicity_ev	3.1860571541710665
OPENEYE_Name	4-methoxy-5-methyl-6-[(1~{E},3~{E},5~{E})-6-[(1~{R},3~{S},4~{R},5~{S},7~{R},8~{S})-1,3,5,7-tetramethyl-4,8-dipropyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]hexa-1,3,5-trienyl]pyran-2-one
SMILES	c1c(c(c(oc1=O)C=CC=CC=CC2(C(C3(C(C(O2)(C(O3)C)C)CCC)C)CCC)C)C)OC
Canonical_SMILES	CCC[C@H]1[C@](C)(/C=C/C=C/C=C/c2oc(=O)cc(c2C)OC)O[C@@]2([C@H]([C@@]1(C)O[C@@H]2C)CCC)C
InChI	1/C29H42O5/c1-9-15-24-27(5,34-28(6)21(4)33-29(24,7)25(28)16-10-2)18-14-12-11-13-17-22-20(3)23(31-8)19-26(30)32-22/h11-14,17-19,21,24-25H,9-10,15-16H2,1-8H3
InChI_3D	1S/C29H42O5/c1-9-15-24-27(5,34-28(6)21(4)33-29(24,7)25(28)16-10-2)18-14-12-11-13-17-22-20(3)23(31-8)19-26(30)32-22/h11-14,17-19,21,24-25H,9-10,15-16H2,1-8H3/b12-11+,17-13+,18-14+/t21-,24+,25-,27+,28+,29+/m1/s1
AuxInfo	1/0/N:23,24,18,19,20,22,21,25,28,29,8,9,7,10,26,27,6,11,1,2,14,4,3,12,13,5,15,17,16,30,34,31,32,33/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;s4;w6;s7;w8;s9;w10;;;;s11s12;s12s13;s13s14;s2;s14;s15;s16;s17;;;;s12;s13;s23s26;s24s27;d5;s4s5;s14s16;s15s17;s3s25;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;/rC:7.4303,2.8133,0;6.829,1.1858,0;7.5963,1.8272,0;5.8861,1.5342,0;6.4873,3.1617,0;5.1189,.8928,0;4.1798,1.2366,0;3.4126,.5952,0;2.4735,.939,0;1.7063,.2976,0;.7672,.6414,0;-.5,-.866,0;-.9053,-.0567,0;-2.4504,.51,0;;-1.5056,-.866,0;-1.5056,.8716,0;6.9994,.2005,0;-4.1881,.3031,0;.7654,-.6435,0;-1.8291,-2.5858,0;-1.8237,2.5925,0;.4604,-3.3439,0;.5701,2.4703,0;9.3035,2.1198,0;1.1445,-1.4645,0;.4404,1.062,0;.8024,-2.4042,0;1.2094,1.7013,0;6.3213,4.1478,0;5.7105,2.5239,0;-2.4554,-.4956,0;-.5,.8716,0;8.5344,1.4807,0;7.8153,3.1323,0;5.2048,.4003,0;4.0939,1.7291,0;3.4985,.1026,0;2.3876,1.4315,0;1.7922,-.195,0;.6813,1.1339,0;-.5868,-1.3584,0;-.5421,-.4003,0;-2.5702,.9954,0;7.4921,.2856,0;6.5067,.1153,0;7.0845,-.2922,0;-4.129,-.1934,0;-4.2472,.7996,0;-4.6846,.2439,0;1.0872,-.2608,0;.4437,-1.0262,0;1.1482,-.9653,0;-1.3377,-2.6783,0;-1.9215,-3.0772,0;-2.3205,-2.4934,0;-1.332,2.6833,0;-2.3153,2.5016,0;-1.9145,3.0841,0;.9302,-3.5149,0;-.0094,-3.1729,0;.2894,-3.8138,0;.9546,2.7899,0;.1856,2.1506,0;.2505,2.8548,0;8.9839,2.5043,0;9.623,1.7352,0;9.688,2.4393,0;1.6143,-1.6356,0;1.3155,-.9947,0;.1208,1.4465,0;.7601,.6775,0;.3326,-2.2332,0;1.2723,-2.5753,0;1.529,1.3168,0;1.5939,2.0209,0;
Duplicates	CHEMBL5187592
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187592.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187592.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187592.sdf