CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187537 (2529458)

Formula C₂₆H₃₄O₇

MW 458.55

InChIKey WNUMYPZZQQLDBA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 3.2627

PSA 99.13

MR 123.793

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.61543

PM7_Total_Energy_ev -5719.50617

PM7_Electronic_Energy_ev -55622.49486

PM7_Dipole_Debye 7.47074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.195

PM7_LUMO_Energy_ev -0.847

PM7_COSMO_Area_square_ang 431.39

PM7_COSMO_Volue_cubic_ang 553.53

PM7_Electron_Affinity_ev 0.847

PM7_Ionization_Energy_ev 9.195

PM7_Energy_Gap_ev 8.348

PM7_Global_Hardness_ev 4.174

PM7_Global_Softness_ev 0.23957834211787254

PM7_Chemical_Potential_ev -5.021

PM7_Electronigativity_ev 5.021

PM7_Back_Donation_Energy_ev -1.0435

PM7_Electrophilicity_ev 3.0199378294202206

OPENEYE_Name methyl (1~{S},2~{S},3~{R},8~{R},11~{S})-3-hydroxy-2,7,7,11,14,17-hexamethyl-5,15-dioxo-6,12-dioxatetracyclo[9.9.0.0^{2,8}.0^{13,19}]icosa-13,16,18-triene-16-carboxylate

SMILES c1c2c(c(c(=O)c(c1C)C(=O)OC)C)OC3(CCC4C(C3C2)(C(CC(=O)OC4(C)C)O)C)C

Canonical_SMILES COC(=O)c1c(C)cc2c(c(c1=O)C)O[C@@]1([C@@H](C2)[C@@]2(C)[C@H](O)CC(=O)OC([C@@H]2CC1)(C)C)C

InChI 1/C26H34O7/c1-13-10-15-11-17-25(5,33-22(15)14(2)21(29)20(13)23(30)31-7)9-8-16-24(3,4)32-19(28)12-18(27)26(16,17)6/h10,16-18,27H,8-9,11-12H2,1-7H3

InChI_3D 1S/C26H34O7/c1-13-10-15-11-17-25(5,33-22(15)14(2)21(29)20(13)23(30)31-7)9-8-16-24(3,4)32-19(28)12-18(27)26(16,17)6/h10,16-18,27H,8-9,11-12H2,1-7H3/t16-,17+,18+,25-,26-/m0/s1

AuxInfo 1/0/N:20,21,24,25,23,22,26,12,13,1,10,11,4,5,3,15,14,16,8,2,7,6,9,19,18,17,32,28,27,29,33,31,30/E:(3,4)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;;s3d5;s2s5;;s2;s3;s8;;s12;s10;s12;s11;s14s15s16;s13s14;s15;s4;s5;s17;s18;s19;s19;;d7;d8;d9;s6s18;s8s19;s16;s9s26;s1;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s32;/rC:;1.6235,.7818,0;-.6235,.7818,0;1,0,0;.5,2.1906,0;-.401,1.7568,0;1.401,1.7568,0;-5.1242,-.3933,0;2.5984,.5593,0;-1.5791,.4871,0;-4.1687,-.688,0;-3.7782,2.5276,0;-2.8226,2.8224,0;-2.3121,1.1673,0;-4.0007,1.5527,0;-3.3424,-.1247,0;-3.2677,.8725,0;-2.0896,2.1422,0;-4.9896,1.4036,0;1.4339,-.901,0;.5,3.1906,0;-4.1986,.5072,0;-1.7002,3.8483,0;-5.9451,1.6984,0;-4.8588,3.1487,0;3.8681,-.6188,0;2.1828,2.3802,0;-5.8044,-1.1263,0;3.2786,1.2924,0;-1.134,2.4369,0;-5.4896,.5376,0;-2.7031,-1.7537,0;2.8932,-.3963,0;-.2169,-.4505,0;-1.351,.0421,0;-1.9776,.1852,0;-3.8021,-1.0281,0;-4.4187,-1.121,0;-4.2776,2.5525,0;-3.8404,3.0237,0;-3.0507,3.2673,0;-2.4241,3.1243,0;-1.8343,1.3146,0;-3.523,1.7,0;-2.848,-.0502,0;1.8844,-.684,0;.9834,-1.1179,0;1.6508,-1.3515,0;0,3.1906,0;1,3.1906,0;.5,3.6906,0;-4.3812,.9726,0;-4.0159,.0417,0;-4.664,.3245,0;-2.1876,3.9596,0;-1.2127,3.737,0;-1.5889,4.3358,0;-6.0925,1.2206,0;-5.7978,2.1762,0;-6.4229,1.8458,0;-5.3574,3.1861,0;-4.8214,3.6473,0;-4.3602,3.1114,0;3.9794,-.1313,0;3.7568,-1.1063,0;4.3556,-.73,0;-2.2087,-1.8283,0;

Duplicates CHEMBL5187537

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187537.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187537.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187537.sdf

Formula	C₂₆H₃₄O₇
MW	458.55
InChIKey	WNUMYPZZQQLDBA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	3.2627
PSA	99.13
MR	123.793
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.61543
PM7_Total_Energy_ev	-5719.50617
PM7_Electronic_Energy_ev	-55622.49486
PM7_Dipole_Debye	7.47074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.195
PM7_LUMO_Energy_ev	-0.847
PM7_COSMO_Area_square_ang	431.39
PM7_COSMO_Volue_cubic_ang	553.53
PM7_Electron_Affinity_ev	0.847
PM7_Ionization_Energy_ev	9.195
PM7_Energy_Gap_ev	8.348
PM7_Global_Hardness_ev	4.174
PM7_Global_Softness_ev	0.23957834211787254
PM7_Chemical_Potential_ev	-5.021
PM7_Electronigativity_ev	5.021
PM7_Back_Donation_Energy_ev	-1.0435
PM7_Electrophilicity_ev	3.0199378294202206
OPENEYE_Name	methyl (1~{S},2~{S},3~{R},8~{R},11~{S})-3-hydroxy-2,7,7,11,14,17-hexamethyl-5,15-dioxo-6,12-dioxatetracyclo[9.9.0.0^{2,8}.0^{13,19}]icosa-13,16,18-triene-16-carboxylate
SMILES	c1c2c(c(c(=O)c(c1C)C(=O)OC)C)OC3(CCC4C(C3C2)(C(CC(=O)OC4(C)C)O)C)C
Canonical_SMILES	COC(=O)c1c(C)cc2c(c(c1=O)C)O[C@@]1([C@@H](C2)[C@@]2(C)[C@H](O)CC(=O)OC([C@@H]2CC1)(C)C)C
InChI	1/C26H34O7/c1-13-10-15-11-17-25(5,33-22(15)14(2)21(29)20(13)23(30)31-7)9-8-16-24(3,4)32-19(28)12-18(27)26(16,17)6/h10,16-18,27H,8-9,11-12H2,1-7H3
InChI_3D	1S/C26H34O7/c1-13-10-15-11-17-25(5,33-22(15)14(2)21(29)20(13)23(30)31-7)9-8-16-24(3,4)32-19(28)12-18(27)26(16,17)6/h10,16-18,27H,8-9,11-12H2,1-7H3/t16-,17+,18+,25-,26-/m0/s1
AuxInfo	1/0/N:20,21,24,25,23,22,26,12,13,1,10,11,4,5,3,15,14,16,8,2,7,6,9,19,18,17,32,28,27,29,33,31,30/E:(3,4)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;;s3d5;s2s5;;s2;s3;s8;;s12;s10;s12;s11;s14s15s16;s13s14;s15;s4;s5;s17;s18;s19;s19;;d7;d8;d9;s6s18;s8s19;s16;s9s26;s1;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s32;/rC:;1.6235,.7818,0;-.6235,.7818,0;1,0,0;.5,2.1906,0;-.401,1.7568,0;1.401,1.7568,0;-5.1242,-.3933,0;2.5984,.5593,0;-1.5791,.4871,0;-4.1687,-.688,0;-3.7782,2.5276,0;-2.8226,2.8224,0;-2.3121,1.1673,0;-4.0007,1.5527,0;-3.3424,-.1247,0;-3.2677,.8725,0;-2.0896,2.1422,0;-4.9896,1.4036,0;1.4339,-.901,0;.5,3.1906,0;-4.1986,.5072,0;-1.7002,3.8483,0;-5.9451,1.6984,0;-4.8588,3.1487,0;3.8681,-.6188,0;2.1828,2.3802,0;-5.8044,-1.1263,0;3.2786,1.2924,0;-1.134,2.4369,0;-5.4896,.5376,0;-2.7031,-1.7537,0;2.8932,-.3963,0;-.2169,-.4505,0;-1.351,.0421,0;-1.9776,.1852,0;-3.8021,-1.0281,0;-4.4187,-1.121,0;-4.2776,2.5525,0;-3.8404,3.0237,0;-3.0507,3.2673,0;-2.4241,3.1243,0;-1.8343,1.3146,0;-3.523,1.7,0;-2.848,-.0502,0;1.8844,-.684,0;.9834,-1.1179,0;1.6508,-1.3515,0;0,3.1906,0;1,3.1906,0;.5,3.6906,0;-4.3812,.9726,0;-4.0159,.0417,0;-4.664,.3245,0;-2.1876,3.9596,0;-1.2127,3.737,0;-1.5889,4.3358,0;-6.0925,1.2206,0;-5.7978,2.1762,0;-6.4229,1.8458,0;-5.3574,3.1861,0;-4.8214,3.6473,0;-4.3602,3.1114,0;3.9794,-.1313,0;3.7568,-1.1063,0;4.3556,-.73,0;-2.2087,-1.8283,0;
Duplicates	CHEMBL5187537
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187537.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187537.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187537.sdf