CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187393 (2529301)

Formula C₃₄H₄₈O₁₁

MW 632.75

InChIKey SVKCIQIAAZWJLE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 97

Rotat_Bonds 17

Unbranched_Chain 10

Chiral_Centers 11

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.79

logP 2.8413

PSA 161.35

MR 163.222

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -404.1769

PM7_Total_Energy_ev -8070.1335

PM7_Electronic_Energy_ev -93028.98116

PM7_Dipole_Debye 0.88279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.615

PM7_LUMO_Energy_ev -0.794

PM7_COSMO_Area_square_ang 603.44

PM7_COSMO_Volue_cubic_ang 767.62

PM7_Electron_Affinity_ev 0.794

PM7_Ionization_Energy_ev 8.615

PM7_Energy_Gap_ev 7.821

PM7_Global_Hardness_ev 3.9105

PM7_Global_Softness_ev 0.2557217747091165

PM7_Chemical_Potential_ev -4.7045

PM7_Electronigativity_ev 4.7045

PM7_Back_Donation_Energy_ev -0.977625

PM7_Electrophilicity_ev 2.829858106380258

OPENEYE_Name [(1~{R},2~{S},4~{R},5~{S},6~{S},10~{R},11~{R},12~{R},13~{R},14~{R},18~{R})-14-acetyl-5,6-dihydroxy-4-(hydroxymethyl)-8,12-dimethyl-11-[(1~{E},3~{E})-nona-1,3-dienoxy]-7-oxo-3,15,17-trioxapentacyclo[9.7.0.0^{2,4}.0^{6,10}.0^{14,18}]octadec-8-en-13-yl] pentanoate

SMILES C1=C(C(=O)C2(C1C3(C(C4C(C(C3C)OC(=O)CCCC)(OCO4)C(=O)C)C5C(C2O)(O5)CO)OC=CC=CCCCCC)O)C

Canonical_SMILES CCCCC/C=C/C=C/O[C@]12[C@H](C)[C@@H](OC(=O)CCCC)[C@]3([C@@H]([C@H]1[C@@H]1O[C@@]1([C@H]([C@]1([C@H]2C=C(C1=O)C)O)O)CO)OCO3)C(=O)C

InChI 1/C34H48O11/c1-6-8-10-11-12-13-14-16-42-33-21(4)27(44-24(37)15-9-7-2)34(22(5)36)29(41-19-43-34)25(33)28-31(18-35,45-28)30(39)32(40)23(33)17-20(3)26(32)38/h12-14,16-17,21,23,25,27-30,35,39-40H,6-11,15,18-19H2,1-5H3

InChI_3D 1S/C34H48O11/c1-6-8-10-11-12-13-14-16-42-33-21(4)27(44-24(37)15-9-7-2)34(22(5)36)29(41-19-43-34)25(33)28-31(18-35,45-28)30(39)32(40)23(33)17-20(3)26(32)38/h12-14,16-17,21,23,25,27-30,35,39-40H,6-11,15,18-19H2,1-5H3/b13-12+,16-14+/t21-,23-,25-,27-,28+,29-,30-,31+,32-,33+,34+/m1/s1

AuxInfo 1/0/N:26,25,22,24,23,31,30,34,33,32,27,6,4,5,28,7,1,29,10,2,13,8,11,9,12,3,16,15,14,17,21,18,20,19,43,36,37,35,41,42,38,44,39,45,40/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;w4;w5;;;;s1;;;s12;s12;s13;;s3s11s17;s8s14s16;s11s12s13;s15s17;s2;s8;s13;;;s6;s9;s21;s25;s26;s27;s28s30;s31s32;d3;d8;d9;s10s14;s10s19;s15s21;s17;s18;s29;s7s20;s9s16;s1;s4;s5;s6;s7;s10;s10;s11;s12;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s41;s42;s43;/rC:;-.309,-.9511,0;.5,-1.5388,0;-2.1987,.7785,0;-1.7117,1.6519,0;-3.1986,.7635,0;-.7118,1.6668,0;1.5394,4.1778,0;-.5571,3.9736,0;3.9378,3.1262,0;1,0,0;2.5469,.9242,0;.9753,1.6523,0;2.9672,1.8316,0;3.2379,.2014,0;1.3956,2.5597,0;2.2453,-1.3024,0;1.309,-.9511,0;2.3916,2.6493,0;1.5509,.8346,0;3.1037,-.7895,0;-1.2601,-1.2601,0;2.0523,5.0362,0;-.4607,2.6525,0;-4.4234,4.9993,0;-5.6335,-3.6035,0;-3.6856,-.1099,0;-1.5237,4.2301,0;3.8865,-2.3547,0;-3.4568,4.7429,0;-5.1465,-2.7301,0;-4.1725,-.9833,0;-2.4902,4.4865,0;-4.6595,-1.8567,0;.5,-2.5388,0;.5395,4.1927,0;.1483,4.6825,0;3.9228,2.1263,0;2.9914,3.4494,0;4.029,-.4103,0;1.6944,-2.137,0;2.0318,-.26,0;4.3338,-3.2491,0;-.1989,.8084,0;-.2959,3.0084,0;-.2939,.4045,0;-1.9422,.3493,0;-1.9681,2.0811,0;-3.455,1.1927,0;-.4683,2.1035,0;4.049,3.6137,0;4.4342,3.0665,0;.7061,-.4045,0;2.3712,.4561,0;.6226,1.2979,0;2.4692,1.7868,0;3.5725,.573,0;1.438,3.0579,0;2.5908,-1.6638,0;-1.4146,-.7845,0;-1.1056,-1.7356,0;-1.7356,-1.4146,0;2.4815,4.7798,0;1.6231,5.2927,0;2.3087,5.4654,0;-.7465,2.2422,0;-.871,2.9382,0;-.175,3.0628,0;-4.5516,4.516,0;-4.2952,5.4826,0;-4.9066,5.1275,0;-6.0702,-3.36,0;-5.1968,-3.847,0;-5.877,-4.0402,0;-4.1223,.1336,0;-3.2489,-.3534,0;-1.3954,4.7133,0;-1.6519,3.7468,0;4.3337,-2.131,0;3.4393,-2.5783,0;-3.585,4.2596,0;-3.3286,5.2262,0;-4.7098,-2.9736,0;-5.5832,-2.4866,0;-4.6093,-.7398,0;-3.7358,-1.2268,0;-2.362,4.9698,0;-2.6184,4.0032,0;-4.2228,-2.1002,0;-5.0962,-1.6132,0;1.918,-2.5842,0;2.5117,-.4002,0;4.8329,-3.279,0;

Duplicates CHEMBL5187393

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187393.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187393.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187393.sdf

Formula	C₃₄H₄₈O₁₁
MW	632.75
InChIKey	SVKCIQIAAZWJLE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	97
Rotat_Bonds	17
Unbranched_Chain	10
Chiral_Centers	11
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.79
logP	2.8413
PSA	161.35
MR	163.222
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-404.1769
PM7_Total_Energy_ev	-8070.1335
PM7_Electronic_Energy_ev	-93028.98116
PM7_Dipole_Debye	0.88279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.615
PM7_LUMO_Energy_ev	-0.794
PM7_COSMO_Area_square_ang	603.44
PM7_COSMO_Volue_cubic_ang	767.62
PM7_Electron_Affinity_ev	0.794
PM7_Ionization_Energy_ev	8.615
PM7_Energy_Gap_ev	7.821
PM7_Global_Hardness_ev	3.9105
PM7_Global_Softness_ev	0.2557217747091165
PM7_Chemical_Potential_ev	-4.7045
PM7_Electronigativity_ev	4.7045
PM7_Back_Donation_Energy_ev	-0.977625
PM7_Electrophilicity_ev	2.829858106380258
OPENEYE_Name	[(1~{R},2~{S},4~{R},5~{S},6~{S},10~{R},11~{R},12~{R},13~{R},14~{R},18~{R})-14-acetyl-5,6-dihydroxy-4-(hydroxymethyl)-8,12-dimethyl-11-[(1~{E},3~{E})-nona-1,3-dienoxy]-7-oxo-3,15,17-trioxapentacyclo[9.7.0.0^{2,4}.0^{6,10}.0^{14,18}]octadec-8-en-13-yl] pentanoate
SMILES	C1=C(C(=O)C2(C1C3(C(C4C(C(C3C)OC(=O)CCCC)(OCO4)C(=O)C)C5C(C2O)(O5)CO)OC=CC=CCCCCC)O)C
Canonical_SMILES	CCCCC/C=C/C=C/O[C@]12[C@H](C)[C@@H](OC(=O)CCCC)[C@]3([C@@H]([C@H]1[C@@H]1O[C@@]1([C@H]([C@]1([C@H]2C=C(C1=O)C)O)O)CO)OCO3)C(=O)C
InChI	1/C34H48O11/c1-6-8-10-11-12-13-14-16-42-33-21(4)27(44-24(37)15-9-7-2)34(22(5)36)29(41-19-43-34)25(33)28-31(18-35,45-28)30(39)32(40)23(33)17-20(3)26(32)38/h12-14,16-17,21,23,25,27-30,35,39-40H,6-11,15,18-19H2,1-5H3
InChI_3D	1S/C34H48O11/c1-6-8-10-11-12-13-14-16-42-33-21(4)27(44-24(37)15-9-7-2)34(22(5)36)29(41-19-43-34)25(33)28-31(18-35,45-28)30(39)32(40)23(33)17-20(3)26(32)38/h12-14,16-17,21,23,25,27-30,35,39-40H,6-11,15,18-19H2,1-5H3/b13-12+,16-14+/t21-,23-,25-,27-,28+,29-,30-,31+,32-,33+,34+/m1/s1
AuxInfo	1/0/N:26,25,22,24,23,31,30,34,33,32,27,6,4,5,28,7,1,29,10,2,13,8,11,9,12,3,16,15,14,17,21,18,20,19,43,36,37,35,41,42,38,44,39,45,40/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;w4;w5;;;;s1;;;s12;s12;s13;;s3s11s17;s8s14s16;s11s12s13;s15s17;s2;s8;s13;;;s6;s9;s21;s25;s26;s27;s28s30;s31s32;d3;d8;d9;s10s14;s10s19;s15s21;s17;s18;s29;s7s20;s9s16;s1;s4;s5;s6;s7;s10;s10;s11;s12;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s41;s42;s43;/rC:;-.309,-.9511,0;.5,-1.5388,0;-2.1987,.7785,0;-1.7117,1.6519,0;-3.1986,.7635,0;-.7118,1.6668,0;1.5394,4.1778,0;-.5571,3.9736,0;3.9378,3.1262,0;1,0,0;2.5469,.9242,0;.9753,1.6523,0;2.9672,1.8316,0;3.2379,.2014,0;1.3956,2.5597,0;2.2453,-1.3024,0;1.309,-.9511,0;2.3916,2.6493,0;1.5509,.8346,0;3.1037,-.7895,0;-1.2601,-1.2601,0;2.0523,5.0362,0;-.4607,2.6525,0;-4.4234,4.9993,0;-5.6335,-3.6035,0;-3.6856,-.1099,0;-1.5237,4.2301,0;3.8865,-2.3547,0;-3.4568,4.7429,0;-5.1465,-2.7301,0;-4.1725,-.9833,0;-2.4902,4.4865,0;-4.6595,-1.8567,0;.5,-2.5388,0;.5395,4.1927,0;.1483,4.6825,0;3.9228,2.1263,0;2.9914,3.4494,0;4.029,-.4103,0;1.6944,-2.137,0;2.0318,-.26,0;4.3338,-3.2491,0;-.1989,.8084,0;-.2959,3.0084,0;-.2939,.4045,0;-1.9422,.3493,0;-1.9681,2.0811,0;-3.455,1.1927,0;-.4683,2.1035,0;4.049,3.6137,0;4.4342,3.0665,0;.7061,-.4045,0;2.3712,.4561,0;.6226,1.2979,0;2.4692,1.7868,0;3.5725,.573,0;1.438,3.0579,0;2.5908,-1.6638,0;-1.4146,-.7845,0;-1.1056,-1.7356,0;-1.7356,-1.4146,0;2.4815,4.7798,0;1.6231,5.2927,0;2.3087,5.4654,0;-.7465,2.2422,0;-.871,2.9382,0;-.175,3.0628,0;-4.5516,4.516,0;-4.2952,5.4826,0;-4.9066,5.1275,0;-6.0702,-3.36,0;-5.1968,-3.847,0;-5.877,-4.0402,0;-4.1223,.1336,0;-3.2489,-.3534,0;-1.3954,4.7133,0;-1.6519,3.7468,0;4.3337,-2.131,0;3.4393,-2.5783,0;-3.585,4.2596,0;-3.3286,5.2262,0;-4.7098,-2.9736,0;-5.5832,-2.4866,0;-4.6093,-.7398,0;-3.7358,-1.2268,0;-2.362,4.9698,0;-2.6184,4.0032,0;-4.2228,-2.1002,0;-5.0962,-1.6132,0;1.918,-2.5842,0;2.5117,-.4002,0;4.8329,-3.279,0;
Duplicates	CHEMBL5187393
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187393.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187393.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187393.sdf