CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186887 (2528771)

Formula C₂₉H₃₂O₉

MW 524.57

InChIKey GAFSLIGIDICZRF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.95

logP 3.7863

PSA 129.34

MR 133.422

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -315.25675

PM7_Total_Energy_ev -6650.95578

PM7_Electronic_Energy_ev -63916.16474

PM7_Dipole_Debye 5.66092

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.547

PM7_LUMO_Energy_ev -0.749

PM7_COSMO_Area_square_ang 499.97

PM7_COSMO_Volue_cubic_ang 608.08

PM7_Electron_Affinity_ev 0.749

PM7_Ionization_Energy_ev 9.547

PM7_Energy_Gap_ev 8.798

PM7_Global_Hardness_ev 4.399

PM7_Global_Softness_ev 0.22732439190725165

PM7_Chemical_Potential_ev -5.148

PM7_Electronigativity_ev 5.148

PM7_Back_Donation_Energy_ev -1.09975

PM7_Electrophilicity_ev 3.01226460559218

OPENEYE_Name methyl (2~{S},4~{a}~{R},6~{a}~{R},7~{R},9~{S},10~{a}~{S},10~{b}~{R})-2-(3-furyl)-9-[4-(hydroxymethyl)benzoyl]oxy-6~{a},10~{b}-dimethyl-4,10-dioxo-2,4~{a},5,6,7,8,9,10~{a}-octahydro-1~{H}-benzo[f]isochromene-7-carboxylate

SMILES c1cc(ccc1C(=O)OC2C(=O)C3C(CCC4C3(CC(OC4=O)c5ccoc5)C)(C(C2)C(=O)OC)C)CO

Canonical_SMILES COC(=O)[C@@H]1C[C@H](OC(=O)c2ccc(cc2)CO)C(=O)[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)C[C@H](OC1=O)c1ccoc1

InChI 1/C29H32O9/c1-28-10-8-19-27(34)38-22(18-9-11-36-15-18)13-29(19,2)24(28)23(31)21(12-20(28)26(33)35-3)37-25(32)17-6-4-16(14-30)5-7-17/h4-7,9,11,15,19-22,24,30H,8,10,12-14H2,1-3H3

InChI_3D 1S/C29H32O9/c1-28-10-8-19-27(34)38-22(18-9-11-36-15-18)13-29(19,2)24(28)23(31)21(12-20(28)26(33)35-3)37-25(32)17-6-4-16(14-30)5-7-17/h4-7,9,11,15,19-22,24,30H,8,10,12-14H2,1-3H3/t19-,20-,21-,22-,24-,28-,29-/m0/s1

AuxInfo 1/0/N:26,27,28,3,4,1,2,15,5,16,6,18,17,29,7,10,8,9,22,23,21,19,11,20,13,14,12,24,25,36,30,32,33,31,38,34,37,35/E:(4,5)(6,7)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s5d7;s3d4;;;s8;;;s15;;;s9s17;s11;s11s18;s12s15;s14s18;s16s20s23;s17s20s22;s24;s25;;s10;d11;d12;d13;d14;s6s7;s12s19;s29;s13s21;s14s28;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s36;/rC:2.4093,-3.7968,0;3.0087,-2.1686,0;3.3526,-4.1441,0;3.952,-2.5159,0;-3.3537,-3.0158,0;-3.5011,-4.0048,0;-4.9529,-3.2865,0;2.2421,-2.8109,0;-4.2513,-2.5717,0;4.1288,-3.5054,0;-1.5202,-.8698,0;-4.5316,.8935,0;1.3037,-2.4654,0;-.8067,2.6044,0;-3.0211,1.761,0;-2.0126,1.7601,0;-3.5356,-.8539,0;;-4.5433,-.8462,0;-2.0212,.0035,0;-.5086,-.8754,0;-3.5316,.888,0;-.5031,.8809,0;-1.5126,.8788,0;-3.0336,.0142,0;-1.0129,.0126,0;-4.0336,.0173,0;.8991,2.9048,0;5.0672,-3.8508,0;-2.0238,-1.7337,0;-5.0255,1.763,0;.5353,-3.1054,0;-1.7463,2.9466,0;-4.4867,-4.1763,0;-5.0414,.0275,0;6.0056,-4.1963,0;1.1337,-1.48,0;-.0405,3.247,0;2.0247,-4.1162,0;2.923,-1.676,0;3.4362,-4.637,0;4.3353,-2.1948,0;-2.9106,-2.7842,0;-3.1433,-4.3541,0;-5.4475,-3.2134,0;-3.4903,1.9339,0;-2.9331,2.2532,0;-2.0979,2.2528,0;-1.5419,1.9286,0;-3.0663,-1.0263,0;-3.625,-1.3458,0;.3843,.3198,0;.3819,-.3227,0;-5.0142,-1.0143,0;-2.2683,.4382,0;-.5977,-1.3674,0;-3.0316,.8852,0;-.0328,1.0508,0;-.5798,.2625,0;-1.446,-.2372,0;-.7631,-.4205,0;-4.0352,-.4827,0;-4.032,.5173,0;-4.5336,.0189,0;1.0702,3.3747,0;.728,2.435,0;1.3689,2.7337,0;4.8945,-4.32,0;5.2399,-3.3816,0;6.0906,-4.689,0;

Duplicates CHEMBL5186887

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186887.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186887.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186887.sdf

Formula	C₂₉H₃₂O₉
MW	524.57
InChIKey	GAFSLIGIDICZRF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.95
logP	3.7863
PSA	129.34
MR	133.422
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-315.25675
PM7_Total_Energy_ev	-6650.95578
PM7_Electronic_Energy_ev	-63916.16474
PM7_Dipole_Debye	5.66092
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.547
PM7_LUMO_Energy_ev	-0.749
PM7_COSMO_Area_square_ang	499.97
PM7_COSMO_Volue_cubic_ang	608.08
PM7_Electron_Affinity_ev	0.749
PM7_Ionization_Energy_ev	9.547
PM7_Energy_Gap_ev	8.798
PM7_Global_Hardness_ev	4.399
PM7_Global_Softness_ev	0.22732439190725165
PM7_Chemical_Potential_ev	-5.148
PM7_Electronigativity_ev	5.148
PM7_Back_Donation_Energy_ev	-1.09975
PM7_Electrophilicity_ev	3.01226460559218
OPENEYE_Name	methyl (2~{S},4~{a}~{R},6~{a}~{R},7~{R},9~{S},10~{a}~{S},10~{b}~{R})-2-(3-furyl)-9-[4-(hydroxymethyl)benzoyl]oxy-6~{a},10~{b}-dimethyl-4,10-dioxo-2,4~{a},5,6,7,8,9,10~{a}-octahydro-1~{H}-benzo[f]isochromene-7-carboxylate
SMILES	c1cc(ccc1C(=O)OC2C(=O)C3C(CCC4C3(CC(OC4=O)c5ccoc5)C)(C(C2)C(=O)OC)C)CO
Canonical_SMILES	COC(=O)[C@@H]1C[C@H](OC(=O)c2ccc(cc2)CO)C(=O)[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)C[C@H](OC1=O)c1ccoc1
InChI	1/C29H32O9/c1-28-10-8-19-27(34)38-22(18-9-11-36-15-18)13-29(19,2)24(28)23(31)21(12-20(28)26(33)35-3)37-25(32)17-6-4-16(14-30)5-7-17/h4-7,9,11,15,19-22,24,30H,8,10,12-14H2,1-3H3
InChI_3D	1S/C29H32O9/c1-28-10-8-19-27(34)38-22(18-9-11-36-15-18)13-29(19,2)24(28)23(31)21(12-20(28)26(33)35-3)37-25(32)17-6-4-16(14-30)5-7-17/h4-7,9,11,15,19-22,24,30H,8,10,12-14H2,1-3H3/t19-,20-,21-,22-,24-,28-,29-/m0/s1
AuxInfo	1/0/N:26,27,28,3,4,1,2,15,5,16,6,18,17,29,7,10,8,9,22,23,21,19,11,20,13,14,12,24,25,36,30,32,33,31,38,34,37,35/E:(4,5)(6,7)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s5d7;s3d4;;;s8;;;s15;;;s9s17;s11;s11s18;s12s15;s14s18;s16s20s23;s17s20s22;s24;s25;;s10;d11;d12;d13;d14;s6s7;s12s19;s29;s13s21;s14s28;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s36;/rC:2.4093,-3.7968,0;3.0087,-2.1686,0;3.3526,-4.1441,0;3.952,-2.5159,0;-3.3537,-3.0158,0;-3.5011,-4.0048,0;-4.9529,-3.2865,0;2.2421,-2.8109,0;-4.2513,-2.5717,0;4.1288,-3.5054,0;-1.5202,-.8698,0;-4.5316,.8935,0;1.3037,-2.4654,0;-.8067,2.6044,0;-3.0211,1.761,0;-2.0126,1.7601,0;-3.5356,-.8539,0;;-4.5433,-.8462,0;-2.0212,.0035,0;-.5086,-.8754,0;-3.5316,.888,0;-.5031,.8809,0;-1.5126,.8788,0;-3.0336,.0142,0;-1.0129,.0126,0;-4.0336,.0173,0;.8991,2.9048,0;5.0672,-3.8508,0;-2.0238,-1.7337,0;-5.0255,1.763,0;.5353,-3.1054,0;-1.7463,2.9466,0;-4.4867,-4.1763,0;-5.0414,.0275,0;6.0056,-4.1963,0;1.1337,-1.48,0;-.0405,3.247,0;2.0247,-4.1162,0;2.923,-1.676,0;3.4362,-4.637,0;4.3353,-2.1948,0;-2.9106,-2.7842,0;-3.1433,-4.3541,0;-5.4475,-3.2134,0;-3.4903,1.9339,0;-2.9331,2.2532,0;-2.0979,2.2528,0;-1.5419,1.9286,0;-3.0663,-1.0263,0;-3.625,-1.3458,0;.3843,.3198,0;.3819,-.3227,0;-5.0142,-1.0143,0;-2.2683,.4382,0;-.5977,-1.3674,0;-3.0316,.8852,0;-.0328,1.0508,0;-.5798,.2625,0;-1.446,-.2372,0;-.7631,-.4205,0;-4.0352,-.4827,0;-4.032,.5173,0;-4.5336,.0189,0;1.0702,3.3747,0;.728,2.435,0;1.3689,2.7337,0;4.8945,-4.32,0;5.2399,-3.3816,0;6.0906,-4.689,0;
Duplicates	CHEMBL5186887
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186887.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186887.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186887.sdf