CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189903 (2532044)

Formula C₃₃H₃₈O₅

MW 514.66

InChIKey MXHDEIJOXBEGMK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.95

logP 6.4865

PSA 61.83

MR 150.06

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.3026

PM7_Total_Energy_ev -6042.62066

PM7_Electronic_Energy_ev -60965.44107

PM7_Dipole_Debye 2.02214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.637

PM7_LUMO_Energy_ev -0.764

PM7_COSMO_Area_square_ang 536.15

PM7_COSMO_Volue_cubic_ang 649.83

PM7_Electron_Affinity_ev 0.764

PM7_Ionization_Energy_ev 9.637

PM7_Energy_Gap_ev 8.873

PM7_Global_Hardness_ev 4.4365

PM7_Global_Softness_ev 0.22540290769750929

PM7_Chemical_Potential_ev -5.2005

PM7_Electronigativity_ev 5.2005

PM7_Back_Donation_Energy_ev -1.109125

PM7_Electrophilicity_ev 3.048033387805703

OPENEYE_Name [(1~{S},2~{R},5~{R},6~{R},7~{S},8~{R},10~{R})-8-isopropyl-1,5-dimethyl-7-[(~{E})-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[6.2.1.0^{2,6}]undecan-10-yl] (~{E})-3-phenylprop-2-enoate

SMILES c1ccc(cc1)C=CC(=O)OC2CC3(C(C4C(C2(O3)C)CCC4C)OC(=O)C=Cc5ccccc5)C(C)C

Canonical_SMILES O=C(O[C@H]1[C@@H]2[C@H](C)CC[C@H]2[C@@]2(O[C@]1(C[C@H]2OC(=O)/C=C/c1ccccc1)C(C)C)C)/C=C/c1ccccc1

InChI 1/C33H38O5/c1-22(2)33-21-27(36-28(34)19-16-24-11-7-5-8-12-24)32(4,38-33)26-18-15-23(3)30(26)31(33)37-29(35)20-17-25-13-9-6-10-14-25/h5-14,16-17,19-20,22-23,26-27,30-31H,15,18,21H2,1-4H3

InChI_3D 1S/C33H38O5/c1-22(2)33-21-27(36-28(34)19-16-24-11-7-5-8-12-24)32(4,38-33)26-18-15-23(3)30(26)31(33)37-29(35)20-17-25-13-9-6-10-14-25/h5-14,16-17,19-20,22-23,26-27,30-31H,15,18,21H2,1-4H3/b19-16+,20-17+/t23-,26-,27-,30-,31+,32+,33-/m1/s1

AuxInfo 1/0/N:31,32,29,30,1,2,3,4,5,6,7,8,9,10,20,13,14,19,15,16,21,33,24,11,12,22,25,17,18,23,26,28,27,34,35,37,38,36/E:(1,2)(7,8)(9,10)(11,12)(13,14)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;w13;w14;s15;s16;;s19;;s19;s22;s20s23;s21;s23;s21s26;s22s25;s24;s28;;;s27s31s32;d17;d18;s27s28;s17s25;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;/rC:-6.7092,-4.69,0;-.9194,8.2876,0;-5.7454,-4.4234,0;-7.4261,-3.9927,0;-1.6878,7.6476,0;.021,7.9476,0;-5.4959,-3.4497,0;-7.1766,-3.019,0;-1.514,6.6575,0;.1949,6.9575,0;-6.2102,-2.7425,0;-.5718,6.3075,0;-5.9619,-1.7738,0;-.3988,5.3225,0;-4.9989,-1.5045,0;-1.1654,4.6803,0;-4.7507,-.5358,0;-.9924,3.6954,0;-.9137,-.41,0;;-3.5344,1.7069,0;-1.586,.3323,0;-1.0879,1.2011,0;-.1078,.9957,0;-3.5394,.7023,0;-1.586,2.0682,0;-2.5906,2.0682,0;-2.5961,.3323,0;.8922,.9987,0;-2.9213,-1.3872,0;-3.8921,3.6073,0;-3.0905,4.7724,0;-2.9087,3.789,0;-5.4655,.1636,0;-.053,3.3527,0;-1.9909,1.1408,0;-3.7876,-.2664,0;-1.7589,3.0531,0;-6.8334,-5.1744,0;-1.0059,8.78,0;-5.3885,-4.7736,0;-7.9074,-4.1281,0;-2.1573,7.8196,0;.4038,8.2693,0;-5.0139,-3.3164,0;-7.535,-2.6704,0;-1.8982,6.3375,0;.6651,6.7876,0;-6.3193,-1.4242,0;.0709,5.1512,0;-4.6415,-1.8541,0;-1.6351,4.8516,0;-.6624,-.8423,0;-1.3174,-.7051,0;.4888,.1054,0;.1559,-.4751,0;-4.0309,1.6478,0;-3.6543,2.1923,0;-1.0889,.386,0;-.7941,1.6057,0;-.057,1.4931,0;-4.0353,.7661,0;-1.1159,2.2385,0;.8907,1.4987,0;.8937,.4987,0;1.3922,1.0003,0;-2.43,-1.4801,0;-3.0142,-1.8785,0;-3.4126,-1.2943,0;-3.983,4.0989,0;-3.8012,3.1156,0;-4.3837,3.5164,0;-2.5988,4.8633,0;-3.5822,4.6815,0;-3.1814,5.264,0;-2.4171,3.8799,0;

Duplicates CHEMBL5189903

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189903.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189903.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189903.sdf

Formula	C₃₃H₃₈O₅
MW	514.66
InChIKey	MXHDEIJOXBEGMK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.95
logP	6.4865
PSA	61.83
MR	150.06
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.3026
PM7_Total_Energy_ev	-6042.62066
PM7_Electronic_Energy_ev	-60965.44107
PM7_Dipole_Debye	2.02214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.637
PM7_LUMO_Energy_ev	-0.764
PM7_COSMO_Area_square_ang	536.15
PM7_COSMO_Volue_cubic_ang	649.83
PM7_Electron_Affinity_ev	0.764
PM7_Ionization_Energy_ev	9.637
PM7_Energy_Gap_ev	8.873
PM7_Global_Hardness_ev	4.4365
PM7_Global_Softness_ev	0.22540290769750929
PM7_Chemical_Potential_ev	-5.2005
PM7_Electronigativity_ev	5.2005
PM7_Back_Donation_Energy_ev	-1.109125
PM7_Electrophilicity_ev	3.048033387805703
OPENEYE_Name	[(1~{S},2~{R},5~{R},6~{R},7~{S},8~{R},10~{R})-8-isopropyl-1,5-dimethyl-7-[(~{E})-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[6.2.1.0^{2,6}]undecan-10-yl] (~{E})-3-phenylprop-2-enoate
SMILES	c1ccc(cc1)C=CC(=O)OC2CC3(C(C4C(C2(O3)C)CCC4C)OC(=O)C=Cc5ccccc5)C(C)C
Canonical_SMILES	O=C(O[C@H]1[C@@H]2[C@H](C)CC[C@H]2[C@@]2(O[C@]1(C[C@H]2OC(=O)/C=C/c1ccccc1)C(C)C)C)/C=C/c1ccccc1
InChI	1/C33H38O5/c1-22(2)33-21-27(36-28(34)19-16-24-11-7-5-8-12-24)32(4,38-33)26-18-15-23(3)30(26)31(33)37-29(35)20-17-25-13-9-6-10-14-25/h5-14,16-17,19-20,22-23,26-27,30-31H,15,18,21H2,1-4H3
InChI_3D	1S/C33H38O5/c1-22(2)33-21-27(36-28(34)19-16-24-11-7-5-8-12-24)32(4,38-33)26-18-15-23(3)30(26)31(33)37-29(35)20-17-25-13-9-6-10-14-25/h5-14,16-17,19-20,22-23,26-27,30-31H,15,18,21H2,1-4H3/b19-16+,20-17+/t23-,26-,27-,30-,31+,32+,33-/m1/s1
AuxInfo	1/0/N:31,32,29,30,1,2,3,4,5,6,7,8,9,10,20,13,14,19,15,16,21,33,24,11,12,22,25,17,18,23,26,28,27,34,35,37,38,36/E:(1,2)(7,8)(9,10)(11,12)(13,14)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;w13;w14;s15;s16;;s19;;s19;s22;s20s23;s21;s23;s21s26;s22s25;s24;s28;;;s27s31s32;d17;d18;s27s28;s17s25;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;/rC:-6.7092,-4.69,0;-.9194,8.2876,0;-5.7454,-4.4234,0;-7.4261,-3.9927,0;-1.6878,7.6476,0;.021,7.9476,0;-5.4959,-3.4497,0;-7.1766,-3.019,0;-1.514,6.6575,0;.1949,6.9575,0;-6.2102,-2.7425,0;-.5718,6.3075,0;-5.9619,-1.7738,0;-.3988,5.3225,0;-4.9989,-1.5045,0;-1.1654,4.6803,0;-4.7507,-.5358,0;-.9924,3.6954,0;-.9137,-.41,0;;-3.5344,1.7069,0;-1.586,.3323,0;-1.0879,1.2011,0;-.1078,.9957,0;-3.5394,.7023,0;-1.586,2.0682,0;-2.5906,2.0682,0;-2.5961,.3323,0;.8922,.9987,0;-2.9213,-1.3872,0;-3.8921,3.6073,0;-3.0905,4.7724,0;-2.9087,3.789,0;-5.4655,.1636,0;-.053,3.3527,0;-1.9909,1.1408,0;-3.7876,-.2664,0;-1.7589,3.0531,0;-6.8334,-5.1744,0;-1.0059,8.78,0;-5.3885,-4.7736,0;-7.9074,-4.1281,0;-2.1573,7.8196,0;.4038,8.2693,0;-5.0139,-3.3164,0;-7.535,-2.6704,0;-1.8982,6.3375,0;.6651,6.7876,0;-6.3193,-1.4242,0;.0709,5.1512,0;-4.6415,-1.8541,0;-1.6351,4.8516,0;-.6624,-.8423,0;-1.3174,-.7051,0;.4888,.1054,0;.1559,-.4751,0;-4.0309,1.6478,0;-3.6543,2.1923,0;-1.0889,.386,0;-.7941,1.6057,0;-.057,1.4931,0;-4.0353,.7661,0;-1.1159,2.2385,0;.8907,1.4987,0;.8937,.4987,0;1.3922,1.0003,0;-2.43,-1.4801,0;-3.0142,-1.8785,0;-3.4126,-1.2943,0;-3.983,4.0989,0;-3.8012,3.1156,0;-4.3837,3.5164,0;-2.5988,4.8633,0;-3.5822,4.6815,0;-3.1814,5.264,0;-2.4171,3.8799,0;
Duplicates	CHEMBL5189903
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189903.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189903.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189903.sdf