CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196938 (2539787)

Formula C₃₆H₅₂O₁₅

MW 724.8

InChIKey KCVWMVSEMUOROB-UBYUDQPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 51

Number_Rings 3

Number_Bonds 105

Rotat_Bonds 26

Unbranched_Chain 3

Chiral_Centers 8

ONatoms 15

HB_Donor 1

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 3.61

logP 4.4375

PSA 196.49

MR 179.328

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -675.0189

PM7_Total_Energy_ev -9555.26678

PM7_Electronic_Energy_ev -117048.70776

PM7_Dipole_Debye 2.52221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.894

PM7_LUMO_Energy_ev -0.287

PM7_COSMO_Area_square_ang 637.88

PM7_COSMO_Volue_cubic_ang 890.33

PM7_Electron_Affinity_ev 0.287

PM7_Ionization_Energy_ev 9.894

PM7_Energy_Gap_ev 9.607

PM7_Global_Hardness_ev 4.8035

PM7_Global_Softness_ev 0.20818153429790778

PM7_Chemical_Potential_ev -5.0905

PM7_Electronigativity_ev 5.0905

PM7_Back_Donation_Energy_ev -1.200875

PM7_Electrophilicity_ev 2.6973238523992924

OPENEYE_Name (1~{S},4~{a}~{S},7~{a}~{S})-7-(butanoyloxymethyl)-1-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)tetrahydropyran-2-yl]oxy-1,4~{a},5,7~{a}-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

SMILES C1=C(C2C(C1)C(=COC2OC3C(C(C(C(O3)COC(=O)CCC)OC(=O)CCC)OC(=O)CCC)OC(=O)CCC)C(=O)O)COC(=O)CCC

Canonical_SMILES CCCC(=O)OCC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@@H]1O[C@H](COC(=O)CCC)[C@H]([C@@H]([C@H]1OC(=O)CCC)OC(=O)CCC)OC(=O)CCC

InChI 1/C36H52O15/c1-6-11-25(37)44-18-21-16-17-22-23(34(42)43)19-46-35(30(21)22)51-36-33(50-29(41)15-10-5)32(49-28(40)14-9-4)31(48-27(39)13-8-3)24(47-36)20-45-26(38)12-7-2/h16,19,22,24,30-33,35-36H,6-15,17-18,20H2,1-5H3,(H,42,43)/f/h42H

InChI_3D 1S/C36H52O15/c1-6-11-25(37)44-18-21-16-17-22-23(34(42)43)19-46-35(30(21)22)51-36-33(50-29(41)15-10-5)32(49-28(40)14-9-4)31(48-27(39)13-8-3)24(47-36)20-45-26(38)12-7-2/h16,19,22,24,30-33,35-36H,6-15,17-18,20H2,1-5H3,(H,42,43)/t22-,24-,30-,31-,32+,33-,35+,36+/m1/s1

AuxInfo 1/1/N:23,24,21,20,22,35,36,33,32,34,29,30,27,26,28,1,11,25,2,31,4,12,3,17,9,10,7,6,8,13,15,14,16,5,18,19,41,42,39,38,40,37,45,49,50,43,44,47,46,48,51/E:(42,43)/F:23,24,21,20,22,35,36,33,32,34,29,30,27,26,28,1,11,25,2,31,4,12,3,17,9,10,7,6,8,13,15,14,16,5,18,19,41,42,39,38,40,45,37,49,50,43,44,47,46,48,51/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s3;;;;;;s1;s3s11;s4s12;;s14;s14;s15;s13;s16;;;;;;s4;s6;s7;s8;s9;s10;s17;s20s26;s21s27;s22s28;s23s29;s24s30;d5;d6;d7;d8;d9;d10;s2s18;s17s19;s5;s6s14;s7s15;s8s16;s9s25;s10s31;s18s19;s1;s2;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s45;/rC:3.2858,-.5036,0;;.868,.5079,0;2.6938,-1.3184,0;.868,1.5079,0;-3.3931,-.7651,0;-4.6062,-3.9479,0;.8382,-2.4664,0;4.5216,-4.1418,0;-4.6187,-7.0916,0;2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;-2.5281,-3.0155,0;-2.8742,-3.9537,0;-1.5435,-2.8404,0;-2.2291,-4.7247,0;.868,-1.5037,0;-.8985,-3.6113,0;-3.3918,2.2349,0;-7.1993,-2.4393,0;.8369,-5.4664,0;6.5291,-1.9125,0;-7.2218,-8.5828,0;3.2345,-2.9828,0;-3.3927,.2349,0;-5.4706,-3.4451,0;.8378,-3.4664,0;5.1908,-3.3987,0;-5.4864,-7.5887,0;-3.7476,-5.5946,0;-3.3923,1.2349,0;-6.3349,-2.9422,0;.8373,-4.4664,0;5.8599,-2.6556,0;-6.3541,-8.0858,0;1.734,2.0079,0;-4.2594,-1.2647,0;-4.6096,-4.9479,0;1.7044,-1.9668,0;4.8306,-5.0929,0;-3.7544,-7.5945,0;0,-1.0058,0;-1.238,-4.5574,0;.002,2.0079,0;-2.5273,-1.2655,0;-3.7385,-3.4508,0;-.0276,-1.966,0;3.5435,-3.9338,0;-4.6153,-6.0916,0;.2256,-2.2701,0;3.7858,-.5036,0;-.4337,.2487,0;2.4905,.7678,0;3.1268,.561,0;1.3023,-.2487,0;2.1405,-.7132,0;-3.0203,-2.9275,0;-3.1965,-4.336,0;-1.7148,-2.3706,0;-2.0606,-5.1954,0;1.1887,-1.8873,0;-.4648,-3.8602,0;-3.8918,2.2351,0;-2.8918,2.2347,0;-3.3916,2.7349,0;-7.4507,-2.8714,0;-6.9478,-2.0071,0;-7.6315,-2.1878,0;.3369,-5.4662,0;1.3369,-5.4666,0;.8367,-5.9664,0;6.9007,-2.2471,0;6.1576,-1.5779,0;6.8637,-1.5409,0;-6.9733,-9.0167,0;-7.4704,-8.149,0;-7.6557,-8.8314,0;3.71,-2.8283,0;2.759,-3.1373,0;-3.8927,.2351,0;-2.8927,.2347,0;-5.2191,-3.0129,0;-5.722,-3.8772,0;.3378,-3.4662,0;1.3378,-3.4666,0;5.5623,-3.7333,0;4.8192,-3.0641,0;-5.2379,-8.0225,0;-5.735,-7.1548,0;-3.9962,-5.1607,0;-3.4991,-6.0284,0;-2.8923,1.2347,0;-3.8923,1.2351,0;-6.0835,-2.51,0;-6.5864,-3.3743,0;1.3373,-4.4666,0;.3373,-4.4662,0;5.4884,-2.321,0;6.2315,-2.9902,0;-6.6027,-7.6519,0;-6.1056,-8.5196,0;.002,2.5079,0;

Duplicates CHEMBL5196938

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196938.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196938.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196938.sdf

Formula	C₃₆H₅₂O₁₅
MW	724.8
InChIKey	KCVWMVSEMUOROB-UBYUDQPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	51
Number_Rings	3
Number_Bonds	105
Rotat_Bonds	26
Unbranched_Chain	3
Chiral_Centers	8
ONatoms	15
HB_Donor	1
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	3.61
logP	4.4375
PSA	196.49
MR	179.328
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-675.0189
PM7_Total_Energy_ev	-9555.26678
PM7_Electronic_Energy_ev	-117048.70776
PM7_Dipole_Debye	2.52221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.894
PM7_LUMO_Energy_ev	-0.287
PM7_COSMO_Area_square_ang	637.88
PM7_COSMO_Volue_cubic_ang	890.33
PM7_Electron_Affinity_ev	0.287
PM7_Ionization_Energy_ev	9.894
PM7_Energy_Gap_ev	9.607
PM7_Global_Hardness_ev	4.8035
PM7_Global_Softness_ev	0.20818153429790778
PM7_Chemical_Potential_ev	-5.0905
PM7_Electronigativity_ev	5.0905
PM7_Back_Donation_Energy_ev	-1.200875
PM7_Electrophilicity_ev	2.6973238523992924
OPENEYE_Name	(1~{S},4~{a}~{S},7~{a}~{S})-7-(butanoyloxymethyl)-1-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)tetrahydropyran-2-yl]oxy-1,4~{a},5,7~{a}-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
SMILES	C1=C(C2C(C1)C(=COC2OC3C(C(C(C(O3)COC(=O)CCC)OC(=O)CCC)OC(=O)CCC)OC(=O)CCC)C(=O)O)COC(=O)CCC
Canonical_SMILES	CCCC(=O)OCC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@@H]1O[C@H](COC(=O)CCC)[C@H]([C@@H]([C@H]1OC(=O)CCC)OC(=O)CCC)OC(=O)CCC
InChI	1/C36H52O15/c1-6-11-25(37)44-18-21-16-17-22-23(34(42)43)19-46-35(30(21)22)51-36-33(50-29(41)15-10-5)32(49-28(40)14-9-4)31(48-27(39)13-8-3)24(47-36)20-45-26(38)12-7-2/h16,19,22,24,30-33,35-36H,6-15,17-18,20H2,1-5H3,(H,42,43)/f/h42H
InChI_3D	1S/C36H52O15/c1-6-11-25(37)44-18-21-16-17-22-23(34(42)43)19-46-35(30(21)22)51-36-33(50-29(41)15-10-5)32(49-28(40)14-9-4)31(48-27(39)13-8-3)24(47-36)20-45-26(38)12-7-2/h16,19,22,24,30-33,35-36H,6-15,17-18,20H2,1-5H3,(H,42,43)/t22-,24-,30-,31-,32+,33-,35+,36+/m1/s1
AuxInfo	1/1/N:23,24,21,20,22,35,36,33,32,34,29,30,27,26,28,1,11,25,2,31,4,12,3,17,9,10,7,6,8,13,15,14,16,5,18,19,41,42,39,38,40,37,45,49,50,43,44,47,46,48,51/E:(42,43)/F:23,24,21,20,22,35,36,33,32,34,29,30,27,26,28,1,11,25,2,31,4,12,3,17,9,10,7,6,8,13,15,14,16,5,18,19,41,42,39,38,40,45,37,49,50,43,44,47,46,48,51/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s3;;;;;;s1;s3s11;s4s12;;s14;s14;s15;s13;s16;;;;;;s4;s6;s7;s8;s9;s10;s17;s20s26;s21s27;s22s28;s23s29;s24s30;d5;d6;d7;d8;d9;d10;s2s18;s17s19;s5;s6s14;s7s15;s8s16;s9s25;s10s31;s18s19;s1;s2;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s45;/rC:3.2858,-.5036,0;;.868,.5079,0;2.6938,-1.3184,0;.868,1.5079,0;-3.3931,-.7651,0;-4.6062,-3.9479,0;.8382,-2.4664,0;4.5216,-4.1418,0;-4.6187,-7.0916,0;2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;-2.5281,-3.0155,0;-2.8742,-3.9537,0;-1.5435,-2.8404,0;-2.2291,-4.7247,0;.868,-1.5037,0;-.8985,-3.6113,0;-3.3918,2.2349,0;-7.1993,-2.4393,0;.8369,-5.4664,0;6.5291,-1.9125,0;-7.2218,-8.5828,0;3.2345,-2.9828,0;-3.3927,.2349,0;-5.4706,-3.4451,0;.8378,-3.4664,0;5.1908,-3.3987,0;-5.4864,-7.5887,0;-3.7476,-5.5946,0;-3.3923,1.2349,0;-6.3349,-2.9422,0;.8373,-4.4664,0;5.8599,-2.6556,0;-6.3541,-8.0858,0;1.734,2.0079,0;-4.2594,-1.2647,0;-4.6096,-4.9479,0;1.7044,-1.9668,0;4.8306,-5.0929,0;-3.7544,-7.5945,0;0,-1.0058,0;-1.238,-4.5574,0;.002,2.0079,0;-2.5273,-1.2655,0;-3.7385,-3.4508,0;-.0276,-1.966,0;3.5435,-3.9338,0;-4.6153,-6.0916,0;.2256,-2.2701,0;3.7858,-.5036,0;-.4337,.2487,0;2.4905,.7678,0;3.1268,.561,0;1.3023,-.2487,0;2.1405,-.7132,0;-3.0203,-2.9275,0;-3.1965,-4.336,0;-1.7148,-2.3706,0;-2.0606,-5.1954,0;1.1887,-1.8873,0;-.4648,-3.8602,0;-3.8918,2.2351,0;-2.8918,2.2347,0;-3.3916,2.7349,0;-7.4507,-2.8714,0;-6.9478,-2.0071,0;-7.6315,-2.1878,0;.3369,-5.4662,0;1.3369,-5.4666,0;.8367,-5.9664,0;6.9007,-2.2471,0;6.1576,-1.5779,0;6.8637,-1.5409,0;-6.9733,-9.0167,0;-7.4704,-8.149,0;-7.6557,-8.8314,0;3.71,-2.8283,0;2.759,-3.1373,0;-3.8927,.2351,0;-2.8927,.2347,0;-5.2191,-3.0129,0;-5.722,-3.8772,0;.3378,-3.4662,0;1.3378,-3.4666,0;5.5623,-3.7333,0;4.8192,-3.0641,0;-5.2379,-8.0225,0;-5.735,-7.1548,0;-3.9962,-5.1607,0;-3.4991,-6.0284,0;-2.8923,1.2347,0;-3.8923,1.2351,0;-6.0835,-2.51,0;-6.5864,-3.3743,0;1.3373,-4.4666,0;.3373,-4.4662,0;5.4884,-2.321,0;6.2315,-2.9902,0;-6.6027,-7.6519,0;-6.1056,-8.5196,0;.002,2.5079,0;
Duplicates	CHEMBL5196938
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196938.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196938.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196938.sdf