CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102639_s0 (2780)

Formula C₃₃H₅₀O₇

MW 558.75

InChIKey OZHUDGIWAKILEA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 94

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.23

logP 6.1756

PSA 91.43

MR 153.639

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -310.85219

PM7_Total_Energy_ev -6795.5147

PM7_Electronic_Energy_ev -81492.10874

PM7_Dipole_Debye 7.89587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.161

PM7_LUMO_Energy_ev 0.859

PM7_COSMO_Area_square_ang 489.32

PM7_COSMO_Volue_cubic_ang 718.35

PM7_Electron_Affinity_ev -0.859

PM7_Ionization_Energy_ev 9.161

PM7_Energy_Gap_ev 10.02

PM7_Global_Hardness_ev 5.01

PM7_Global_Softness_ev 0.1996007984031936

PM7_Chemical_Potential_ev -4.151

PM7_Electronigativity_ev 4.151

PM7_Back_Donation_Energy_ev -1.2525

PM7_Electrophilicity_ev 1.7196408183632734

OPENEYE_Name methyl 2-[(1~{R},5~{S},6~{S},9~{S},10~{S},16~{R})-13-[(1~{R},3~{S})-3-acetoxy-3-[(2~{R})-3,3-dimethyloxiran-2-yl]-1-methyl-propyl]-5,9,10-trimethyl-3-oxo-2-oxatetracyclo[7.6.1.0^{5,16}.0^{10,14}]hexadec-13-en-6-yl]-2-methyl-propanoate

SMILES C12=C(CCC1(C3(CCC(C4(C3C(C2)OC(=O)C4)C)C(C(=O)OC)(C)C)C)C)C(C)CC(C5C(O5)(C)C)OC(=O)C

Canonical_SMILES COC(=O)C([C@H]1CC[C@]2([C@H]3[C@@]1(C)CC(=O)O[C@@H]3CC1=C(CC[C@@]21C)[C@@H](C[C@@H]([C@H]1OC1(C)C)OC(=O)C)C)C)(C)C

InChI 1/C33H50O7/c1-18(15-23(38-19(2)34)27-30(5,6)40-27)20-11-13-32(8)21(20)16-22-26-31(7,17-25(35)39-22)24(12-14-33(26,32)9)29(3,4)28(36)37-10/h18,22-24,26-27H,11-17H2,1-10H3

InChI_3D 1S/C33H50O7/c1-18(15-23(38-19(2)34)27-30(5,6)40-27)20-11-13-32(8)21(20)16-22-26-31(7,17-25(35)39-22)24(12-14-33(26,32)9)29(3,4)28(36)37-10/h18,22-24,26-27H,11-17H2,1-10H3/t18-,22-,23+,24-,26-,27-,31+,32-,33+/m1/s1

AuxInfo 1/0/N:26,20,27,28,24,25,22,21,23,29,7,10,9,11,30,6,8,31,4,2,1,14,32,13,3,12,15,5,33,19,17,16,18,35,34,36,39,40,37,38/E:(3,4)(5,6)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s2;s3;s7;;s10;;s10;s6s12;;s1s9;s8s12s13;s11s12s16;s15;s4;s16;s17;s18;s19;s19;;;;;;s2s26s30;s15s30;s5s13s27s28;d3;d4;d5;s3s14;s15s19;s5s29;s4s32;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s32;/rC:-5.2933,1.0616,0;-4.4647,1.6214,0;-7.4241,-1.6697,0;-1.2419,2.0469,0;-10.8356,.1391,0;-5.4318,.0712,0;-4.741,2.5824,0;-8.2125,-1.0546,0;-5.7405,2.6166,0;-8.7241,1.5412,0;-7.7972,1.9165,0;-7.1472,.311,0;-8.8625,.5508,0;-6.3587,-.3041,0;;-6.0818,1.6767,0;-8.0741,-.0643,0;-7.0087,1.3014,0;1,0,0;-.9006,2.9868,0;-6.2203,.6863,0;-7.9356,.9261,0;-6.7664,3.0345,0;2.6449,.5973,0;1.3033,-1.7235,0;-3.1612,.0841,0;-11.4786,1.3987,0;-10.219,2.0417,0;-12.1219,-1.0208,0;-1.8799,.6827,0;-2.8198,1.024,0;-.9399,.3413,0;-10.5273,1.0904,0;-7.5625,-2.6601,0;-2.2266,1.8725,0;-10.1659,-.6035,0;-6.4972,-1.2944,0;.5,.8682,0;-11.8136,-.0695,0;-.5986,1.2813,0;-4.9321,.089,0;-5.3275,-.4178,0;-4.7763,3.0812,0;-4.2487,2.6696,0;-8.447,-1.4963,0;-8.6882,-.9005,0;-6.2257,2.7372,0;-5.6712,3.1118,0;-9.2238,1.5234,0;-8.8284,2.0302,0;-8.0624,2.3403,0;-7.4258,2.2513,0;-7.2164,-.1842,0;-9.097,.1092,0;-5.9645,-.6116,0;-.0866,-.4924,0;-1.3706,3.1575,0;-.4306,2.8161,0;-.7299,3.4568,0;-5.7251,.6171,0;-6.7154,.7555,0;-6.2895,.1911,0;-8.4308,.9953,0;-7.4404,.8569,0;-7.8664,1.4213,0;-7.2616,3.1038,0;-6.2712,2.9653,0;-6.6972,3.5297,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;-2.6912,-.0866,0;-3.6311,.2548,0;-3.3318,-.3859,0;-11.3244,1.8744,0;-11.6327,.9231,0;-11.9542,1.5529,0;-10.6946,2.1959,0;-9.7433,1.8875,0;-10.0648,2.5173,0;-12.5976,-.8666,0;-11.6463,-1.1749,0;-12.2761,-1.4964,0;-2.0505,.2127,0;-1.7092,1.1527,0;-2.6491,1.494,0;-1.1106,-.1286,0;

Duplicates CHEMBL102639_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102639_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102639_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102639_s0.sdf

Formula	C₃₃H₅₀O₇
MW	558.75
InChIKey	OZHUDGIWAKILEA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	94
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.23
logP	6.1756
PSA	91.43
MR	153.639
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-310.85219
PM7_Total_Energy_ev	-6795.5147
PM7_Electronic_Energy_ev	-81492.10874
PM7_Dipole_Debye	7.89587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.161
PM7_LUMO_Energy_ev	0.859
PM7_COSMO_Area_square_ang	489.32
PM7_COSMO_Volue_cubic_ang	718.35
PM7_Electron_Affinity_ev	-0.859
PM7_Ionization_Energy_ev	9.161
PM7_Energy_Gap_ev	10.02
PM7_Global_Hardness_ev	5.01
PM7_Global_Softness_ev	0.1996007984031936
PM7_Chemical_Potential_ev	-4.151
PM7_Electronigativity_ev	4.151
PM7_Back_Donation_Energy_ev	-1.2525
PM7_Electrophilicity_ev	1.7196408183632734
OPENEYE_Name	methyl 2-[(1~{R},5~{S},6~{S},9~{S},10~{S},16~{R})-13-[(1~{R},3~{S})-3-acetoxy-3-[(2~{R})-3,3-dimethyloxiran-2-yl]-1-methyl-propyl]-5,9,10-trimethyl-3-oxo-2-oxatetracyclo[7.6.1.0^{5,16}.0^{10,14}]hexadec-13-en-6-yl]-2-methyl-propanoate
SMILES	C12=C(CCC1(C3(CCC(C4(C3C(C2)OC(=O)C4)C)C(C(=O)OC)(C)C)C)C)C(C)CC(C5C(O5)(C)C)OC(=O)C
Canonical_SMILES	COC(=O)C([C@H]1CC[C@]2([C@H]3[C@@]1(C)CC(=O)O[C@@H]3CC1=C(CC[C@@]21C)[C@@H](C[C@@H]([C@H]1OC1(C)C)OC(=O)C)C)C)(C)C
InChI	1/C33H50O7/c1-18(15-23(38-19(2)34)27-30(5,6)40-27)20-11-13-32(8)21(20)16-22-26-31(7,17-25(35)39-22)24(12-14-33(26,32)9)29(3,4)28(36)37-10/h18,22-24,26-27H,11-17H2,1-10H3
InChI_3D	1S/C33H50O7/c1-18(15-23(38-19(2)34)27-30(5,6)40-27)20-11-13-32(8)21(20)16-22-26-31(7,17-25(35)39-22)24(12-14-33(26,32)9)29(3,4)28(36)37-10/h18,22-24,26-27H,11-17H2,1-10H3/t18-,22-,23+,24-,26-,27-,31+,32-,33+/m1/s1
AuxInfo	1/0/N:26,20,27,28,24,25,22,21,23,29,7,10,9,11,30,6,8,31,4,2,1,14,32,13,3,12,15,5,33,19,17,16,18,35,34,36,39,40,37,38/E:(3,4)(5,6)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s2;s3;s7;;s10;;s10;s6s12;;s1s9;s8s12s13;s11s12s16;s15;s4;s16;s17;s18;s19;s19;;;;;;s2s26s30;s15s30;s5s13s27s28;d3;d4;d5;s3s14;s15s19;s5s29;s4s32;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s32;/rC:-5.2933,1.0616,0;-4.4647,1.6214,0;-7.4241,-1.6697,0;-1.2419,2.0469,0;-10.8356,.1391,0;-5.4318,.0712,0;-4.741,2.5824,0;-8.2125,-1.0546,0;-5.7405,2.6166,0;-8.7241,1.5412,0;-7.7972,1.9165,0;-7.1472,.311,0;-8.8625,.5508,0;-6.3587,-.3041,0;;-6.0818,1.6767,0;-8.0741,-.0643,0;-7.0087,1.3014,0;1,0,0;-.9006,2.9868,0;-6.2203,.6863,0;-7.9356,.9261,0;-6.7664,3.0345,0;2.6449,.5973,0;1.3033,-1.7235,0;-3.1612,.0841,0;-11.4786,1.3987,0;-10.219,2.0417,0;-12.1219,-1.0208,0;-1.8799,.6827,0;-2.8198,1.024,0;-.9399,.3413,0;-10.5273,1.0904,0;-7.5625,-2.6601,0;-2.2266,1.8725,0;-10.1659,-.6035,0;-6.4972,-1.2944,0;.5,.8682,0;-11.8136,-.0695,0;-.5986,1.2813,0;-4.9321,.089,0;-5.3275,-.4178,0;-4.7763,3.0812,0;-4.2487,2.6696,0;-8.447,-1.4963,0;-8.6882,-.9005,0;-6.2257,2.7372,0;-5.6712,3.1118,0;-9.2238,1.5234,0;-8.8284,2.0302,0;-8.0624,2.3403,0;-7.4258,2.2513,0;-7.2164,-.1842,0;-9.097,.1092,0;-5.9645,-.6116,0;-.0866,-.4924,0;-1.3706,3.1575,0;-.4306,2.8161,0;-.7299,3.4568,0;-5.7251,.6171,0;-6.7154,.7555,0;-6.2895,.1911,0;-8.4308,.9953,0;-7.4404,.8569,0;-7.8664,1.4213,0;-7.2616,3.1038,0;-6.2712,2.9653,0;-6.6972,3.5297,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;-2.6912,-.0866,0;-3.6311,.2548,0;-3.3318,-.3859,0;-11.3244,1.8744,0;-11.6327,.9231,0;-11.9542,1.5529,0;-10.6946,2.1959,0;-9.7433,1.8875,0;-10.0648,2.5173,0;-12.5976,-.8666,0;-11.6463,-1.1749,0;-12.2761,-1.4964,0;-2.0505,.2127,0;-1.7092,1.1527,0;-2.6491,1.494,0;-1.1106,-.1286,0;
Duplicates	CHEMBL102639_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102639_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102639_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102639_s0.sdf