CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192358 (2534729)

Formula C₃₀H₄₂O₇

MW 514.66

InChIKey VPBJICBXNDLSCK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.38

logP 5.3839

PSA 92.04

MR 140.528

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -313.47877

PM7_Total_Energy_ev -6319.9872

PM7_Electronic_Energy_ev -68049.68051

PM7_Dipole_Debye 3.5183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.251

PM7_LUMO_Energy_ev -0.026

PM7_COSMO_Area_square_ang 472.78

PM7_COSMO_Volue_cubic_ang 635.59

PM7_Electron_Affinity_ev 0.026

PM7_Ionization_Energy_ev 9.251

PM7_Energy_Gap_ev 9.225

PM7_Global_Hardness_ev 4.6125

PM7_Global_Softness_ev 0.21680216802168023

PM7_Chemical_Potential_ev -4.6385

PM7_Electronigativity_ev 4.6385

PM7_Back_Donation_Energy_ev -1.153125

PM7_Electrophilicity_ev 2.3323232791327912

OPENEYE_Name [(1~{R},2~{S},11~{S},14~{S},15~{R},16~{R},18~{S},20~{S})-16-acetoxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.0^{2,11}.0^{4,9}.0^{15,20}]docosa-4(9),6-dien-18-yl] acetate

SMILES c1c(oc2c(c1=O)CC3C4(CCC5C(C4CCC3(O2)C)(C(CC(C5(C)C)OC(=O)C)OC(=O)C)C)C)C

Canonical_SMILES CC(=O)O[C@@H]1C[C@H](OC(=O)C)C([C@H]2[C@@]1(C)[C@H]1CC[C@]3([C@H]([C@]1(C)CC2)Cc1c(O3)oc(cc1=O)C)C)(C)C

InChI 1/C30H42O7/c1-16-13-20(33)19-14-23-28(6)11-9-21-27(4,5)24(35-17(2)31)15-25(36-18(3)32)30(21,8)22(28)10-12-29(23,7)37-26(19)34-16/h13,21-25H,9-12,14-15H2,1-8H3

InChI_3D 1S/C30H42O7/c1-16-13-20(33)19-14-23-28(6)11-9-21-27(4,5)24(35-17(2)31)15-25(36-18(3)32)30(21,8)22(28)10-12-29(23,7)37-26(19)34-16/h13,21-25H,9-12,14-15H2,1-8H3/t21-,22-,23-,24-,25+,28+,29-,30-/m0/s1

AuxInfo 1/0/N:23,25,24,28,29,26,30,27,9,10,11,12,1,8,13,3,7,6,2,5,16,15,14,18,17,4,21,19,22,20,33,32,31,34,37,36,35/E:(4,5)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s2;;;s9;s10;;s8;s10;s9;s13;s13;s11s14s15;s15s16s17;s16s18;s12s14;s3;s6;s7;s19;s20;s21;s21;s22;d5;d6;d7;s3s4;s4s22;s6s17;s7s18;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:-7.8132,-1.5548,0;-6.0736,-1.5503,0;-7.8147,-2.5632,0;-6.0727,-2.5582,0;-6.9455,-1.0516,0;-.0645,-3.7926,0;2.3619,.4836,0;-5.2076,-1.0455,0;-2.6157,.4813,0;-2.5815,-2.5424,0;-3.4782,-.031,0;-3.4542,-3.0526,0;.0089,-1.0093,0;-4.335,-1.5419,0;-2.5924,-1.5299,0;-1.7345,-.0139,0;-.8591,-1.5164,0;;-3.4679,-1.0324,0;-1.7305,-1.0193,0;-.8721,.4924,0;-4.3307,-2.553,0;-8.6811,-3.0625,0;.5822,-4.5553,0;3.3483,.3189,0;-3.4606,-2.0324,0;-2.6003,-.5259,0;-2.0077,1.8239,0;.2409,1.8429,0;-5.1986,-2.0562,0;-6.9485,-.0516,0;-1.0484,-3.9713,0;2.0114,1.4202,0;-6.9433,-3.0664,0;-5.2008,-3.059,0;.2727,-2.8512,0;1.7261,-.2882,0;-8.2463,-1.3049,0;-5.5309,-.6641,0;-4.8884,-.6607,0;-2.9417,.8604,0;-2.2989,.8681,0;-2.0899,-2.4512,0;-2.4071,-3.011,0;-3.9696,-.1232,0;-3.6547,.4368,0;-3.1307,-3.4339,0;-3.7735,-3.4374,0;.5006,-.9187,0;.1829,-1.478,0;-4.3385,-1.0419,0;-2.1567,-1.7751,0;-1.3001,-.2615,0;-1.1785,-1.9011,0;.1666,.4714,0;-8.9308,-2.6293,0;-8.4315,-3.4957,0;-9.1143,-3.3122,0;.2009,-4.8787,0;.9636,-4.232,0;.9056,-4.9367,0;3.2659,-.1742,0;3.4306,.8121,0;3.8414,.2366,0;-2.9607,-2.0287,0;-3.9606,-2.036,0;-3.457,-2.5324,0;-2.847,-.9608,0;-2.3536,-.091,0;-3.0352,-.2792,0;-2.3882,1.4994,0;-1.6273,2.1483,0;-2.3322,2.2043,0;-.1449,2.1609,0;.6267,1.5249,0;.5589,2.2287,0;-5.447,-2.4901,0;-5.6325,-1.8078,0;-4.9502,-1.6223,0;

Duplicates CHEMBL5192358

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192358.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192358.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192358.sdf

Formula	C₃₀H₄₂O₇
MW	514.66
InChIKey	VPBJICBXNDLSCK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.38
logP	5.3839
PSA	92.04
MR	140.528
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-313.47877
PM7_Total_Energy_ev	-6319.9872
PM7_Electronic_Energy_ev	-68049.68051
PM7_Dipole_Debye	3.5183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.251
PM7_LUMO_Energy_ev	-0.026
PM7_COSMO_Area_square_ang	472.78
PM7_COSMO_Volue_cubic_ang	635.59
PM7_Electron_Affinity_ev	0.026
PM7_Ionization_Energy_ev	9.251
PM7_Energy_Gap_ev	9.225
PM7_Global_Hardness_ev	4.6125
PM7_Global_Softness_ev	0.21680216802168023
PM7_Chemical_Potential_ev	-4.6385
PM7_Electronigativity_ev	4.6385
PM7_Back_Donation_Energy_ev	-1.153125
PM7_Electrophilicity_ev	2.3323232791327912
OPENEYE_Name	[(1~{R},2~{S},11~{S},14~{S},15~{R},16~{R},18~{S},20~{S})-16-acetoxy-1,7,11,15,19,19-hexamethyl-5-oxo-8,10-dioxapentacyclo[12.8.0.0^{2,11}.0^{4,9}.0^{15,20}]docosa-4(9),6-dien-18-yl] acetate
SMILES	c1c(oc2c(c1=O)CC3C4(CCC5C(C4CCC3(O2)C)(C(CC(C5(C)C)OC(=O)C)OC(=O)C)C)C)C
Canonical_SMILES	CC(=O)O[C@@H]1C[C@H](OC(=O)C)C([C@H]2[C@@]1(C)[C@H]1CC[C@]3([C@H]([C@]1(C)CC2)Cc1c(O3)oc(cc1=O)C)C)(C)C
InChI	1/C30H42O7/c1-16-13-20(33)19-14-23-28(6)11-9-21-27(4,5)24(35-17(2)31)15-25(36-18(3)32)30(21,8)22(28)10-12-29(23,7)37-26(19)34-16/h13,21-25H,9-12,14-15H2,1-8H3
InChI_3D	1S/C30H42O7/c1-16-13-20(33)19-14-23-28(6)11-9-21-27(4,5)24(35-17(2)31)15-25(36-18(3)32)30(21,8)22(28)10-12-29(23,7)37-26(19)34-16/h13,21-25H,9-12,14-15H2,1-8H3/t21-,22-,23-,24-,25+,28+,29-,30-/m0/s1
AuxInfo	1/0/N:23,25,24,28,29,26,30,27,9,10,11,12,1,8,13,3,7,6,2,5,16,15,14,18,17,4,21,19,22,20,33,32,31,34,37,36,35/E:(4,5)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s2;;;s9;s10;;s8;s10;s9;s13;s13;s11s14s15;s15s16s17;s16s18;s12s14;s3;s6;s7;s19;s20;s21;s21;s22;d5;d6;d7;s3s4;s4s22;s6s17;s7s18;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:-7.8132,-1.5548,0;-6.0736,-1.5503,0;-7.8147,-2.5632,0;-6.0727,-2.5582,0;-6.9455,-1.0516,0;-.0645,-3.7926,0;2.3619,.4836,0;-5.2076,-1.0455,0;-2.6157,.4813,0;-2.5815,-2.5424,0;-3.4782,-.031,0;-3.4542,-3.0526,0;.0089,-1.0093,0;-4.335,-1.5419,0;-2.5924,-1.5299,0;-1.7345,-.0139,0;-.8591,-1.5164,0;;-3.4679,-1.0324,0;-1.7305,-1.0193,0;-.8721,.4924,0;-4.3307,-2.553,0;-8.6811,-3.0625,0;.5822,-4.5553,0;3.3483,.3189,0;-3.4606,-2.0324,0;-2.6003,-.5259,0;-2.0077,1.8239,0;.2409,1.8429,0;-5.1986,-2.0562,0;-6.9485,-.0516,0;-1.0484,-3.9713,0;2.0114,1.4202,0;-6.9433,-3.0664,0;-5.2008,-3.059,0;.2727,-2.8512,0;1.7261,-.2882,0;-8.2463,-1.3049,0;-5.5309,-.6641,0;-4.8884,-.6607,0;-2.9417,.8604,0;-2.2989,.8681,0;-2.0899,-2.4512,0;-2.4071,-3.011,0;-3.9696,-.1232,0;-3.6547,.4368,0;-3.1307,-3.4339,0;-3.7735,-3.4374,0;.5006,-.9187,0;.1829,-1.478,0;-4.3385,-1.0419,0;-2.1567,-1.7751,0;-1.3001,-.2615,0;-1.1785,-1.9011,0;.1666,.4714,0;-8.9308,-2.6293,0;-8.4315,-3.4957,0;-9.1143,-3.3122,0;.2009,-4.8787,0;.9636,-4.232,0;.9056,-4.9367,0;3.2659,-.1742,0;3.4306,.8121,0;3.8414,.2366,0;-2.9607,-2.0287,0;-3.9606,-2.036,0;-3.457,-2.5324,0;-2.847,-.9608,0;-2.3536,-.091,0;-3.0352,-.2792,0;-2.3882,1.4994,0;-1.6273,2.1483,0;-2.3322,2.2043,0;-.1449,2.1609,0;.6267,1.5249,0;.5589,2.2287,0;-5.447,-2.4901,0;-5.6325,-1.8078,0;-4.9502,-1.6223,0;
Duplicates	CHEMBL5192358
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192358.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192358.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192358.sdf