CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187726 (2529658)

Formula C₃₅H₄₈O₉

MW 612.76

InChIKey AWMLSGVSEAMFNR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 96

Rotat_Bonds 17

Unbranched_Chain 8

Chiral_Centers 6

ONatoms 9

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 8.1

logP 6.8476

PSA 101.91

MR 166.444

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -338.86732

PM7_Total_Energy_ev -7603.75973

PM7_Electronic_Energy_ev -79549.75402

PM7_Dipole_Debye 4.06374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.242

PM7_LUMO_Energy_ev -0.86

PM7_COSMO_Area_square_ang 653.86

PM7_COSMO_Volue_cubic_ang 757.58

PM7_Electron_Affinity_ev 0.86

PM7_Ionization_Energy_ev 9.242

PM7_Energy_Gap_ev 8.382

PM7_Global_Hardness_ev 4.191

PM7_Global_Softness_ev 0.23860653781913624

PM7_Chemical_Potential_ev -5.051

PM7_Electronigativity_ev 5.051

PM7_Back_Donation_Energy_ev -1.04775

PM7_Electrophilicity_ev 3.0437366976855165

OPENEYE_Name (1~{S},10~{R},11~{S},12~{S},14~{R},17~{R})-3,5-diheptoxy-11-hydroxy-4-methoxy-14-phenyl-9,13,15,18-tetraoxatetracyclo[8.8.0.0^{2,7}.0^{12,17}]octadeca-2,4,6-trien-8-one

SMILES c1ccc(cc1)C2OCC3C(O2)C(C4C(O3)c5c(cc(c(c5OCCCCCCC)OC)OCCCCCCC)C(=O)O4)O

Canonical_SMILES CCCCCCCOc1c2[C@@H]3O[C@@H]4CO[C@H](O[C@H]4[C@@H]([C@H]3OC(=O)c2cc(c1OC)OCCCCCCC)O)c1ccccc1

InChI 1/C35H48O9/c1-4-6-8-10-15-19-39-25-21-24-27(31(30(25)38-3)40-20-16-11-9-7-5-2)32-33(43-34(24)37)28(36)29-26(42-32)22-41-35(44-29)23-17-13-12-14-18-23/h12-14,17-18,21,26,28-29,32-33,35-36H,4-11,15-16,19-20,22H2,1-3H3

InChI_3D 1S/C35H48O9/c1-4-6-8-10-15-19-39-25-21-24-27(31(30(25)38-3)40-20-16-11-9-7-5-2)32-33(43-34(24)37)28(36)29-26(42-32)22-41-35(44-29)23-17-13-12-14-18-23/h12-14,17-18,21,26,28-29,32-33,35-36H,4-11,15-16,19-20,22H2,1-3H3/t26-,28+,29-,32+,33-,35-/m1/s1

AuxInfo 1/0/N:21,22,23,24,25,26,27,28,29,30,31,1,2,3,32,33,4,5,34,35,6,14,8,7,10,17,9,20,19,12,11,15,18,13,16,41,36,42,43,44,38,39,37,40/E:(13,14)(17,18)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s7;s6;d9;d10s11;s7;;s9;s8;s14;s15;s17;s18s19;;;;s21;s22;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;d13;s13s18;s14s16;s15s17;s16s19;s20;s12s23;s10s34;s11s35;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s41;/rC:-7.1398,-5.331,0;-7.7863,-4.568,0;-6.1548,-5.1583,0;-7.4443,-3.6228,0;-5.8128,-4.2131,0;-.0106,-1.0132,0;-.8877,-1.5106,0;-6.4558,-3.4405,0;-1.7617,-.9968,0;;-1.7588,.0143,0;-.874,.5136,0;-.8964,-2.5132,0;-5.2449,-.9818,0;-2.6308,-1.4988,0;-6.1156,-2.5002,0;-4.3742,-1.4914,0;-2.6355,-2.5051,0;-4.3785,-2.5002,0;-3.5117,-3.0056,0;6.9007,-3.0627,0;-1.5835,6.5133,0;.0051,2.006,0;6.0392,-2.5549,0;-2.5835,6.5197,0;5.1778,-2.0471,0;-2.5899,5.5197,0;4.3163,-1.5392,0;-2.5962,4.5197,0;3.4549,-1.0314,0;-2.6026,3.5197,0;2.5934,-.5236,0;-2.6089,2.5198,0;1.732,-.0157,0;-2.6153,1.5198,0;-.0344,-3.0201,0;-1.771,-3.0096,0;-6.1156,-1.4914,0;-3.5031,-.9878,0;-5.2449,-2.9996,0;-2.8724,-3.7745,0;-.8652,1.5136,0;.8705,.4921,0;-2.6216,.5198,0;-7.31,-5.8012,0;-8.2784,-4.6565,0;-5.8333,-5.5412,0;-7.7676,-3.2413,0;-5.3203,-4.1268,0;.4201,-1.2671,0;-5.567,-.5994,0;-4.9228,-.5994,0;-2.6293,-.9988,0;-6.6081,-2.4138,0;-3.9416,-1.7422,0;-2.2013,-2.2571,0;-4.8109,-2.2491,0;-3.8348,-3.3872,0;6.6468,-3.4935,0;7.1546,-2.632,0;7.3314,-3.3167,0;-1.5867,6.0133,0;-1.5804,7.0133,0;-1.0835,6.5101,0;.2513,1.5708,0;-.2411,2.4411,0;.4403,2.2522,0;6.2932,-2.1242,0;5.7853,-2.9856,0;-3.0835,6.5228,0;-2.5803,7.0197,0;5.4317,-1.6163,0;4.9239,-2.4778,0;-3.0899,5.5229,0;-2.0899,5.5165,0;4.5703,-1.1085,0;4.0624,-1.97,0;-3.0962,4.5229,0;-2.0962,4.5165,0;3.7088,-.6007,0;3.201,-1.4621,0;-3.1026,3.5229,0;-2.1026,3.5166,0;2.8474,-.0928,0;2.3395,-.9543,0;-3.1089,2.5229,0;-2.1089,2.5166,0;1.9859,.415,0;1.4781,-.4464,0;-3.1153,1.5229,0;-2.1153,1.5166,0;-3.0455,-4.2436,0;

Duplicates CHEMBL5187726

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187726.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187726.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187726.sdf

Formula	C₃₅H₄₈O₉
MW	612.76
InChIKey	AWMLSGVSEAMFNR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	96
Rotat_Bonds	17
Unbranched_Chain	8
Chiral_Centers	6
ONatoms	9
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	8.1
logP	6.8476
PSA	101.91
MR	166.444
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-338.86732
PM7_Total_Energy_ev	-7603.75973
PM7_Electronic_Energy_ev	-79549.75402
PM7_Dipole_Debye	4.06374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.242
PM7_LUMO_Energy_ev	-0.86
PM7_COSMO_Area_square_ang	653.86
PM7_COSMO_Volue_cubic_ang	757.58
PM7_Electron_Affinity_ev	0.86
PM7_Ionization_Energy_ev	9.242
PM7_Energy_Gap_ev	8.382
PM7_Global_Hardness_ev	4.191
PM7_Global_Softness_ev	0.23860653781913624
PM7_Chemical_Potential_ev	-5.051
PM7_Electronigativity_ev	5.051
PM7_Back_Donation_Energy_ev	-1.04775
PM7_Electrophilicity_ev	3.0437366976855165
OPENEYE_Name	(1~{S},10~{R},11~{S},12~{S},14~{R},17~{R})-3,5-diheptoxy-11-hydroxy-4-methoxy-14-phenyl-9,13,15,18-tetraoxatetracyclo[8.8.0.0^{2,7}.0^{12,17}]octadeca-2,4,6-trien-8-one
SMILES	c1ccc(cc1)C2OCC3C(O2)C(C4C(O3)c5c(cc(c(c5OCCCCCCC)OC)OCCCCCCC)C(=O)O4)O
Canonical_SMILES	CCCCCCCOc1c2[C@@H]3O[C@@H]4CO[C@H](O[C@H]4[C@@H]([C@H]3OC(=O)c2cc(c1OC)OCCCCCCC)O)c1ccccc1
InChI	1/C35H48O9/c1-4-6-8-10-15-19-39-25-21-24-27(31(30(25)38-3)40-20-16-11-9-7-5-2)32-33(43-34(24)37)28(36)29-26(42-32)22-41-35(44-29)23-17-13-12-14-18-23/h12-14,17-18,21,26,28-29,32-33,35-36H,4-11,15-16,19-20,22H2,1-3H3
InChI_3D	1S/C35H48O9/c1-4-6-8-10-15-19-39-25-21-24-27(31(30(25)38-3)40-20-16-11-9-7-5-2)32-33(43-34(24)37)28(36)29-26(42-32)22-41-35(44-29)23-17-13-12-14-18-23/h12-14,17-18,21,26,28-29,32-33,35-36H,4-11,15-16,19-20,22H2,1-3H3/t26-,28+,29-,32+,33-,35-/m1/s1
AuxInfo	1/0/N:21,22,23,24,25,26,27,28,29,30,31,1,2,3,32,33,4,5,34,35,6,14,8,7,10,17,9,20,19,12,11,15,18,13,16,41,36,42,43,44,38,39,37,40/E:(13,14)(17,18)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s7;s6;d9;d10s11;s7;;s9;s8;s14;s15;s17;s18s19;;;;s21;s22;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;d13;s13s18;s14s16;s15s17;s16s19;s20;s12s23;s10s34;s11s35;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s41;/rC:-7.1398,-5.331,0;-7.7863,-4.568,0;-6.1548,-5.1583,0;-7.4443,-3.6228,0;-5.8128,-4.2131,0;-.0106,-1.0132,0;-.8877,-1.5106,0;-6.4558,-3.4405,0;-1.7617,-.9968,0;;-1.7588,.0143,0;-.874,.5136,0;-.8964,-2.5132,0;-5.2449,-.9818,0;-2.6308,-1.4988,0;-6.1156,-2.5002,0;-4.3742,-1.4914,0;-2.6355,-2.5051,0;-4.3785,-2.5002,0;-3.5117,-3.0056,0;6.9007,-3.0627,0;-1.5835,6.5133,0;.0051,2.006,0;6.0392,-2.5549,0;-2.5835,6.5197,0;5.1778,-2.0471,0;-2.5899,5.5197,0;4.3163,-1.5392,0;-2.5962,4.5197,0;3.4549,-1.0314,0;-2.6026,3.5197,0;2.5934,-.5236,0;-2.6089,2.5198,0;1.732,-.0157,0;-2.6153,1.5198,0;-.0344,-3.0201,0;-1.771,-3.0096,0;-6.1156,-1.4914,0;-3.5031,-.9878,0;-5.2449,-2.9996,0;-2.8724,-3.7745,0;-.8652,1.5136,0;.8705,.4921,0;-2.6216,.5198,0;-7.31,-5.8012,0;-8.2784,-4.6565,0;-5.8333,-5.5412,0;-7.7676,-3.2413,0;-5.3203,-4.1268,0;.4201,-1.2671,0;-5.567,-.5994,0;-4.9228,-.5994,0;-2.6293,-.9988,0;-6.6081,-2.4138,0;-3.9416,-1.7422,0;-2.2013,-2.2571,0;-4.8109,-2.2491,0;-3.8348,-3.3872,0;6.6468,-3.4935,0;7.1546,-2.632,0;7.3314,-3.3167,0;-1.5867,6.0133,0;-1.5804,7.0133,0;-1.0835,6.5101,0;.2513,1.5708,0;-.2411,2.4411,0;.4403,2.2522,0;6.2932,-2.1242,0;5.7853,-2.9856,0;-3.0835,6.5228,0;-2.5803,7.0197,0;5.4317,-1.6163,0;4.9239,-2.4778,0;-3.0899,5.5229,0;-2.0899,5.5165,0;4.5703,-1.1085,0;4.0624,-1.97,0;-3.0962,4.5229,0;-2.0962,4.5165,0;3.7088,-.6007,0;3.201,-1.4621,0;-3.1026,3.5229,0;-2.1026,3.5166,0;2.8474,-.0928,0;2.3395,-.9543,0;-3.1089,2.5229,0;-2.1089,2.5166,0;1.9859,.415,0;1.4781,-.4464,0;-3.1153,1.5229,0;-2.1153,1.5166,0;-3.0455,-4.2436,0;
Duplicates	CHEMBL5187726
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187726.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187726.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187726.sdf