CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109497 (10199)

Formula C₃₂H₃₈O₈

MW 550.65

InChIKey RIZZFSBARAUMFG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 4.31

logP 6.3478

PSA 139.84

MR 159.314

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -291.40433

PM7_Total_Energy_ev -6805.04056

PM7_Electronic_Energy_ev -71538.48038

PM7_Dipole_Debye 6.64988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.295

PM7_LUMO_Energy_ev -1.003

PM7_COSMO_Area_square_ang 507.37

PM7_COSMO_Volue_cubic_ang 657.14

PM7_Electron_Affinity_ev 1.003

PM7_Ionization_Energy_ev 8.295

PM7_Energy_Gap_ev 7.292

PM7_Global_Hardness_ev 3.646

PM7_Global_Softness_ev 0.27427317608337903

PM7_Chemical_Potential_ev -4.649

PM7_Electronigativity_ev 4.649

PM7_Back_Donation_Energy_ev -0.9115

PM7_Electrophilicity_ev 2.963960641799232

OPENEYE_Name 6-[6,7-dihydroxy-8-(hydroxymethyl)-5-isopropyl-1-methoxy-3-methyl-2-naphthyl]-4-(hydroxymethyl)-1-isopropyl-5-methoxy-7-methyl-naphthalene-2,3-diol

SMILES c1c2c(c(c(c(c2C(C)C)O)O)CO)c(c(c1C)c3c(cc4c(c3OC)c(c(c(c4C(C)C)O)O)CO)C)OC

Canonical_SMILES COc1c(c(C)cc2c1c(CO)c(O)c(c2C(C)C)O)c1c(C)cc2c(c1OC)c(CO)c(c(c2C(C)C)O)O

InChI 1/C32H38O8/c1-13(2)21-17-9-15(5)23(31(39-7)25(17)19(11-33)27(35)29(21)37)24-16(6)10-18-22(14(3)4)30(38)28(36)20(12-34)26(18)32(24)40-8/h9-10,13-14,33-38H,11-12H2,1-8H3

InChI_3D 1S/C32H38O8/c1-13(2)21-17-9-15(5)23(31(39-7)25(17)19(11-33)27(35)29(21)37)24-16(6)10-18-22(14(3)4)30(38)28(36)20(12-34)26(18)32(24)40-8/h9-10,13-14,33-38H,11-12H2,1-8H3

AuxInfo 1/0/N:23,24,25,26,21,22,27,28,1,2,29,30,31,32,9,10,3,4,13,14,11,12,7,8,5,6,19,20,17,18,15,16,37,38,35,36,33,34,39,40/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;;s7;s1d7;s2d8;s3;s4;s5;s6;d5s7;d6s8;d11;d12;d13s17;d14s18;s9;s10;;;;;;;s13;s14;s11s23s24;s12s25s26;s17;s18;s19;s20;s29;s30;s15s27;s16s28;s1;s2;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s37;s38;/rC:.8679,-.4978,0;-3.2541,1.8661,0;1.7371,0,0;-3.2633,2.8678,0;1.7358,1.0057,0;-2.3947,3.3745,0;0,1.0057,0;-1.5181,1.8763,0;;-2.3861,1.3684,0;2.6038,-.4989,0;-4.1316,3.3639,0;2.6012,1.5124,0;-2.3943,4.3773,0;.8679,1.5135,0;-1.5181,2.8819,0;3.4748,.0022,0;-4.139,4.3687,0;3.4735,1.0079,0;-3.2703,4.8755,0;-.8653,-.5012,0;-2.3817,.3684,0;3.6036,-2.249,0;2.6035,-3.2489,0;-6.1471,3.343,0;-6.5051,1.9748,0;.0019,3.7635,0;.214,2.8919,0;2.5985,2.5124,0;-1.5299,4.88,0;2.6036,-2.2489,0;-5.642,2.4799,0;4.3408,-.4979,0;-5.008,4.8636,0;4.3394,1.5081,0;-3.2758,5.8754,0;2.5959,3.5124,0;-.6654,5.3827,0;.8679,3.2635,0;-.655,3.3869,0;.8677,-.9978,0;-3.6855,1.6135,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;-1.8817,.3706,0;-2.8817,.3663,0;-2.3796,-.1316,0;3.6037,-1.749,0;3.6035,-2.749,0;4.1036,-2.2491,0;3.1035,-3.249,0;2.1035,-3.2488,0;2.6034,-3.7489,0;-5.7156,3.5956,0;-6.5786,3.0904,0;-6.3997,3.7745,0;-6.7576,2.4064,0;-6.2525,1.5433,0;-6.9366,1.7223,0;-.2481,3.3305,0;.2519,4.1965,0;-.4311,4.0135,0;-.0335,2.4574,0;.4614,3.3263,0;.6484,2.6444,0;2.0985,2.5111,0;3.0985,2.5137,0;-1.2785,4.4478,0;-1.7812,5.3123,0;2.1036,-2.2488,0;-5.3894,2.0484,0;4.7738,-.248,0;-5.0109,5.3636,0;4.3393,2.0081,0;-2.8442,6.1278,0;2.1622,3.7612,0;-.2316,5.1341,0;

Duplicates CHEMBL109497

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109497.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109497.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109497.sdf

Formula	C₃₂H₃₈O₈
MW	550.65
InChIKey	RIZZFSBARAUMFG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	4.31
logP	6.3478
PSA	139.84
MR	159.314
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-291.40433
PM7_Total_Energy_ev	-6805.04056
PM7_Electronic_Energy_ev	-71538.48038
PM7_Dipole_Debye	6.64988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.295
PM7_LUMO_Energy_ev	-1.003
PM7_COSMO_Area_square_ang	507.37
PM7_COSMO_Volue_cubic_ang	657.14
PM7_Electron_Affinity_ev	1.003
PM7_Ionization_Energy_ev	8.295
PM7_Energy_Gap_ev	7.292
PM7_Global_Hardness_ev	3.646
PM7_Global_Softness_ev	0.27427317608337903
PM7_Chemical_Potential_ev	-4.649
PM7_Electronigativity_ev	4.649
PM7_Back_Donation_Energy_ev	-0.9115
PM7_Electrophilicity_ev	2.963960641799232
OPENEYE_Name	6-[6,7-dihydroxy-8-(hydroxymethyl)-5-isopropyl-1-methoxy-3-methyl-2-naphthyl]-4-(hydroxymethyl)-1-isopropyl-5-methoxy-7-methyl-naphthalene-2,3-diol
SMILES	c1c2c(c(c(c(c2C(C)C)O)O)CO)c(c(c1C)c3c(cc4c(c3OC)c(c(c(c4C(C)C)O)O)CO)C)OC
Canonical_SMILES	COc1c(c(C)cc2c1c(CO)c(O)c(c2C(C)C)O)c1c(C)cc2c(c1OC)c(CO)c(c(c2C(C)C)O)O
InChI	1/C32H38O8/c1-13(2)21-17-9-15(5)23(31(39-7)25(17)19(11-33)27(35)29(21)37)24-16(6)10-18-22(14(3)4)30(38)28(36)20(12-34)26(18)32(24)40-8/h9-10,13-14,33-38H,11-12H2,1-8H3
InChI_3D	1S/C32H38O8/c1-13(2)21-17-9-15(5)23(31(39-7)25(17)19(11-33)27(35)29(21)37)24-16(6)10-18-22(14(3)4)30(38)28(36)20(12-34)26(18)32(24)40-8/h9-10,13-14,33-38H,11-12H2,1-8H3
AuxInfo	1/0/N:23,24,25,26,21,22,27,28,1,2,29,30,31,32,9,10,3,4,13,14,11,12,7,8,5,6,19,20,17,18,15,16,37,38,35,36,33,34,39,40/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;;s7;s1d7;s2d8;s3;s4;s5;s6;d5s7;d6s8;d11;d12;d13s17;d14s18;s9;s10;;;;;;;s13;s14;s11s23s24;s12s25s26;s17;s18;s19;s20;s29;s30;s15s27;s16s28;s1;s2;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s37;s38;/rC:.8679,-.4978,0;-3.2541,1.8661,0;1.7371,0,0;-3.2633,2.8678,0;1.7358,1.0057,0;-2.3947,3.3745,0;0,1.0057,0;-1.5181,1.8763,0;;-2.3861,1.3684,0;2.6038,-.4989,0;-4.1316,3.3639,0;2.6012,1.5124,0;-2.3943,4.3773,0;.8679,1.5135,0;-1.5181,2.8819,0;3.4748,.0022,0;-4.139,4.3687,0;3.4735,1.0079,0;-3.2703,4.8755,0;-.8653,-.5012,0;-2.3817,.3684,0;3.6036,-2.249,0;2.6035,-3.2489,0;-6.1471,3.343,0;-6.5051,1.9748,0;.0019,3.7635,0;.214,2.8919,0;2.5985,2.5124,0;-1.5299,4.88,0;2.6036,-2.2489,0;-5.642,2.4799,0;4.3408,-.4979,0;-5.008,4.8636,0;4.3394,1.5081,0;-3.2758,5.8754,0;2.5959,3.5124,0;-.6654,5.3827,0;.8679,3.2635,0;-.655,3.3869,0;.8677,-.9978,0;-3.6855,1.6135,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;-1.8817,.3706,0;-2.8817,.3663,0;-2.3796,-.1316,0;3.6037,-1.749,0;3.6035,-2.749,0;4.1036,-2.2491,0;3.1035,-3.249,0;2.1035,-3.2488,0;2.6034,-3.7489,0;-5.7156,3.5956,0;-6.5786,3.0904,0;-6.3997,3.7745,0;-6.7576,2.4064,0;-6.2525,1.5433,0;-6.9366,1.7223,0;-.2481,3.3305,0;.2519,4.1965,0;-.4311,4.0135,0;-.0335,2.4574,0;.4614,3.3263,0;.6484,2.6444,0;2.0985,2.5111,0;3.0985,2.5137,0;-1.2785,4.4478,0;-1.7812,5.3123,0;2.1036,-2.2488,0;-5.3894,2.0484,0;4.7738,-.248,0;-5.0109,5.3636,0;4.3393,2.0081,0;-2.8442,6.1278,0;2.1622,3.7612,0;-.2316,5.1341,0;
Duplicates	CHEMBL109497
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109497.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109497.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109497.sdf