CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198825 (2541760)

Formula C₃₃H₄₈O₅

MW 524.74

InChIKey IFAUXFPXVJESNQ-YESWCKIVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 90

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 3.82

logP 6.7324

PSA 94.83

MR 152.678

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.23904

PM7_Total_Energy_ev -6179.67128

PM7_Electronic_Energy_ev -69291.8366

PM7_Dipole_Debye 2.34248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.175

PM7_LUMO_Energy_ev 0.532

PM7_COSMO_Area_square_ang 503.32

PM7_COSMO_Volue_cubic_ang 683.02

PM7_Electron_Affinity_ev -0.532

PM7_Ionization_Energy_ev 9.175

PM7_Energy_Gap_ev 9.707

PM7_Global_Hardness_ev 4.8535

PM7_Global_Softness_ev 0.2060368806016277

PM7_Chemical_Potential_ev -4.3215

PM7_Electronigativity_ev 4.3215

PM7_Back_Donation_Energy_ev -1.213375

PM7_Electrophilicity_ev 1.9239066910476976

OPENEYE_Name (1~{R},2~{R},5~{S},9~{S},10~{S},11~{S},12~{R},14~{R},15~{R})-5-hydroxy-2,14,15-trimethyl-14-[(~{E},1~{R},4~{R})-1,4,5-trimethylhex-2-enyl]pentacyclo[10.5.2.0^{2,7}.0^{9,18}.0^{15,19}]nonadeca-7,18-diene-10,11-dicarboxylic acid

SMILES C1=C2CC(CCC2(C3C4=C5C(CC(C5(CC3)C)(C)C(C=CC(C)C(C)C)C)C(C(C41)C(=O)O)C(=O)O)C)O

Canonical_SMILES O[C@H]1CC[C@]2(C(=C[C@@H]3C4=C5[C@@](CC[C@H]24)(C)[C@@](C[C@@H]5[C@@H]([C@H]3C(=O)O)C(=O)O)(C)[C@@H](/C=C/[C@@H](C(C)C)C)C)C1)C

InChI 1/C33H48O5/c1-17(2)18(3)8-9-19(4)33(7)16-23-27(30(37)38)26(29(35)36)22-15-20-14-21(34)10-12-31(20,5)24-11-13-32(33,6)28(23)25(22)24/h8-9,15,17-19,21-24,26-27,34H,10-14,16H2,1-7H3,(H,35,36)(H,37,38)/f/h35,37H

InChI_3D 1S/C33H48O5/c1-17(2)18(3)8-9-19(4)33(7)16-23-27(30(37)38)26(29(35)36)22-15-20-14-21(34)10-12-31(20,5)24-11-13-32(33,6)28(23)25(22)24/h8-9,15,17-19,21-24,26-27,34H,10-14,16H2,1-7H3,(H,35,36)(H,37,38)/b9-8+/t18-,19+,21-,22+,23+,24-,26-,27-,31-,32-,33+/m0/s1

AuxInfo 1/1/N:29,30,28,27,24,25,26,6,5,11,10,13,12,9,1,14,33,32,31,2,20,15,17,16,3,18,19,4,7,8,21,22,23,38,34,36,35,37/E:(1,2)(35,36)(37,38)/F:29,30,28,27,24,25,26,6,5,11,10,13,12,9,1,14,33,32,31,2,20,15,17,16,3,18,19,4,7,8,21,22,23,38,36,34,37,35/E:(1,2)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;w5;;;s2;;;s10;s11;;s1s3;s3s10;s4s14;s7s15;s8s17s18;s9s11;s2s13s16;s4s12;s14s22;s21;s22;s23;;;;;s5s23s27;s6s28;s29s30s32;d7;d8;s7;s8;s20;s1;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s32;s33;s36;s37;s38;/rC:2.6572,-.5394,0;1.7741,-.0176,0;3.5534,.9842,0;4.4417,1.4813,0;7.9424,3.5235,0;8.807,4.0259,0;5.5509,-1.8849,0;7.038,.2756,0;.8849,-.525,0;2.6828,2.5286,0;.0102,1.0266,0;3.5789,3.0276,0;.905,1.5284,0;6.1952,1.4969,0;3.543,-.032,0;2.674,1.508,0;5.3105,.9861,0;4.4278,-.5428,0;5.3154,-.0327,0;;1.7842,1.0091,0;4.4583,2.504,0;6.1952,2.5186,0;.9133,.5177,0;4.9155,4.1932,0;6.1854,4.2686,0;8.9452,2.5263,0;7.8042,5.0231,0;9.8014,6.0287,0;10.8042,5.0315,0;7.9452,2.5235,0;8.8042,5.0259,0;9.8042,5.0287,0;6.5359,-1.7125,0;7.3777,1.2161,0;5.2077,-2.8241,0;7.6828,-.4888,0;-.617,-1.6376,0;2.6538,-1.0394,0;7.5087,3.7723,0;9.2407,3.7771,0;1.2035,-.9104,0;.5598,-.9049,0;2.1895,2.4472,0;2.518,3.0007,0;-.4831,.9451,0;-.1553,1.4984,0;3.2632,3.4153,0;3.9057,3.406,0;.5881,1.9151,0;1.2305,1.9079,0;6.6876,1.5837,0;6.3662,1.0271,0;3.9773,.2158,0;2.6675,1.008,0;5.3091,1.4861,0;4.1062,-.9256,0;5.4865,-.5025,0;-.4915,.092,0;1.159,.0822,0;.6676,.9531,0;.4778,.272,0;4.4328,4.3238,0;5.3981,4.0626,0;5.0461,4.6759,0;5.6854,4.2658,0;6.6854,4.2714,0;6.1826,4.7686,0;8.9466,2.0263,0;8.9438,3.0263,0;9.4452,2.5277,0;7.8056,4.5231,0;7.8028,5.5231,0;7.3042,5.0217,0;9.3014,6.0273,0;10.3014,6.0301,0;9.8,6.5287,0;10.8028,5.5315,0;10.8056,4.5315,0;11.3042,5.0329,0;7.9466,2.0235,0;8.8028,5.5259,0;9.8056,4.5287,0;5.5285,-3.2075,0;8.175,-.4008,0;-1.1103,-1.7189,0;

Duplicates CHEMBL5198825;CHEMBL5204753

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198825.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198825.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198825.sdf

Formula	C₃₃H₄₈O₅
MW	524.74
InChIKey	IFAUXFPXVJESNQ-YESWCKIVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	90
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	3.82
logP	6.7324
PSA	94.83
MR	152.678
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.23904
PM7_Total_Energy_ev	-6179.67128
PM7_Electronic_Energy_ev	-69291.8366
PM7_Dipole_Debye	2.34248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.175
PM7_LUMO_Energy_ev	0.532
PM7_COSMO_Area_square_ang	503.32
PM7_COSMO_Volue_cubic_ang	683.02
PM7_Electron_Affinity_ev	-0.532
PM7_Ionization_Energy_ev	9.175
PM7_Energy_Gap_ev	9.707
PM7_Global_Hardness_ev	4.8535
PM7_Global_Softness_ev	0.2060368806016277
PM7_Chemical_Potential_ev	-4.3215
PM7_Electronigativity_ev	4.3215
PM7_Back_Donation_Energy_ev	-1.213375
PM7_Electrophilicity_ev	1.9239066910476976
OPENEYE_Name	(1~{R},2~{R},5~{S},9~{S},10~{S},11~{S},12~{R},14~{R},15~{R})-5-hydroxy-2,14,15-trimethyl-14-[(~{E},1~{R},4~{R})-1,4,5-trimethylhex-2-enyl]pentacyclo[10.5.2.0^{2,7}.0^{9,18}.0^{15,19}]nonadeca-7,18-diene-10,11-dicarboxylic acid
SMILES	C1=C2CC(CCC2(C3C4=C5C(CC(C5(CC3)C)(C)C(C=CC(C)C(C)C)C)C(C(C41)C(=O)O)C(=O)O)C)O
Canonical_SMILES	O[C@H]1CC[C@]2(C(=C[C@@H]3C4=C5[C@@](CC[C@H]24)(C)[C@@](C[C@@H]5[C@@H]([C@H]3C(=O)O)C(=O)O)(C)[C@@H](/C=C/[C@@H](C(C)C)C)C)C1)C
InChI	1/C33H48O5/c1-17(2)18(3)8-9-19(4)33(7)16-23-27(30(37)38)26(29(35)36)22-15-20-14-21(34)10-12-31(20,5)24-11-13-32(33,6)28(23)25(22)24/h8-9,15,17-19,21-24,26-27,34H,10-14,16H2,1-7H3,(H,35,36)(H,37,38)/f/h35,37H
InChI_3D	1S/C33H48O5/c1-17(2)18(3)8-9-19(4)33(7)16-23-27(30(37)38)26(29(35)36)22-15-20-14-21(34)10-12-31(20,5)24-11-13-32(33,6)28(23)25(22)24/h8-9,15,17-19,21-24,26-27,34H,10-14,16H2,1-7H3,(H,35,36)(H,37,38)/b9-8+/t18-,19+,21-,22+,23+,24-,26-,27-,31-,32-,33+/m0/s1
AuxInfo	1/1/N:29,30,28,27,24,25,26,6,5,11,10,13,12,9,1,14,33,32,31,2,20,15,17,16,3,18,19,4,7,8,21,22,23,38,34,36,35,37/E:(1,2)(35,36)(37,38)/F:29,30,28,27,24,25,26,6,5,11,10,13,12,9,1,14,33,32,31,2,20,15,17,16,3,18,19,4,7,8,21,22,23,38,36,34,37,35/E:(1,2)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;w5;;;s2;;;s10;s11;;s1s3;s3s10;s4s14;s7s15;s8s17s18;s9s11;s2s13s16;s4s12;s14s22;s21;s22;s23;;;;;s5s23s27;s6s28;s29s30s32;d7;d8;s7;s8;s20;s1;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s32;s33;s36;s37;s38;/rC:2.6572,-.5394,0;1.7741,-.0176,0;3.5534,.9842,0;4.4417,1.4813,0;7.9424,3.5235,0;8.807,4.0259,0;5.5509,-1.8849,0;7.038,.2756,0;.8849,-.525,0;2.6828,2.5286,0;.0102,1.0266,0;3.5789,3.0276,0;.905,1.5284,0;6.1952,1.4969,0;3.543,-.032,0;2.674,1.508,0;5.3105,.9861,0;4.4278,-.5428,0;5.3154,-.0327,0;;1.7842,1.0091,0;4.4583,2.504,0;6.1952,2.5186,0;.9133,.5177,0;4.9155,4.1932,0;6.1854,4.2686,0;8.9452,2.5263,0;7.8042,5.0231,0;9.8014,6.0287,0;10.8042,5.0315,0;7.9452,2.5235,0;8.8042,5.0259,0;9.8042,5.0287,0;6.5359,-1.7125,0;7.3777,1.2161,0;5.2077,-2.8241,0;7.6828,-.4888,0;-.617,-1.6376,0;2.6538,-1.0394,0;7.5087,3.7723,0;9.2407,3.7771,0;1.2035,-.9104,0;.5598,-.9049,0;2.1895,2.4472,0;2.518,3.0007,0;-.4831,.9451,0;-.1553,1.4984,0;3.2632,3.4153,0;3.9057,3.406,0;.5881,1.9151,0;1.2305,1.9079,0;6.6876,1.5837,0;6.3662,1.0271,0;3.9773,.2158,0;2.6675,1.008,0;5.3091,1.4861,0;4.1062,-.9256,0;5.4865,-.5025,0;-.4915,.092,0;1.159,.0822,0;.6676,.9531,0;.4778,.272,0;4.4328,4.3238,0;5.3981,4.0626,0;5.0461,4.6759,0;5.6854,4.2658,0;6.6854,4.2714,0;6.1826,4.7686,0;8.9466,2.0263,0;8.9438,3.0263,0;9.4452,2.5277,0;7.8056,4.5231,0;7.8028,5.5231,0;7.3042,5.0217,0;9.3014,6.0273,0;10.3014,6.0301,0;9.8,6.5287,0;10.8028,5.5315,0;10.8056,4.5315,0;11.3042,5.0329,0;7.9466,2.0235,0;8.8028,5.5259,0;9.8056,4.5287,0;5.5285,-3.2075,0;8.175,-.4008,0;-1.1103,-1.7189,0;
Duplicates	CHEMBL5198825;CHEMBL5204753
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198825.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198825.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198825.sdf