CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110030_t0 (10816)

Formula C₃₀H₂₆O₈

MW 514.53

InChIKey HWMRUPZOGNOXNE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.83

logP 6.4112

PSA 133.52

MR 143.991

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.17641

PM7_Total_Energy_ev -6396.45637

PM7_Electronic_Energy_ev -60826.36438

PM7_Dipole_Debye 6.1772

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.925

PM7_LUMO_Energy_ev -1.635

PM7_COSMO_Area_square_ang 471.74

PM7_COSMO_Volue_cubic_ang 576.11

PM7_Electron_Affinity_ev 1.635

PM7_Ionization_Energy_ev 8.925

PM7_Energy_Gap_ev 7.29

PM7_Global_Hardness_ev 3.645

PM7_Global_Softness_ev 0.27434842249657065

PM7_Chemical_Potential_ev -5.28

PM7_Electronigativity_ev 5.28

PM7_Back_Donation_Energy_ev -0.91125

PM7_Electrophilicity_ev 3.8241975308641973

OPENEYE_Name 11-(5,6-dihydroxy-7-isopropyl-10-methyl-3-oxo-2-oxatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaen-11-yl)-5,6-dihydroxy-7-isopropyl-10-methyl-2-oxatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaen-3-one

SMILES c1c2c3c(c(c(c2C(C)C)O)O)C(=O)Oc3c(c1C)c4c(cc5c6c4OC(=O)c6c(c(c5C(C)C)O)O)C

Canonical_SMILES Cc1cc2c(C(C)C)c(O)c(c3c2c(c1c1c(C)cc2c4c1OC(=O)c4c(c(c2C(C)C)O)O)OC3=O)O

InChI 1/C30H26O8/c1-9(2)15-13-7-11(5)17(27-19(13)21(29(35)37-27)25(33)23(15)31)18-12(6)8-14-16(10(3)4)24(32)26(34)22-20(14)28(18)38-30(22)36/h7-10,31-34H,1-6H3

InChI_3D 1S/C30H26O8/c1-9(2)15-13-7-11(5)17(27-19(13)21(29(35)37-27)25(33)23(15)31)18-12(6)8-14-16(10(3)4)24(32)26(34)22-20(14)28(18)38-30(22)36/h7-10,31-34H,1-6H3

AuxInfo 1/0/N:25,26,27,28,23,24,1,2,29,30,11,12,3,4,13,14,7,8,5,6,9,10,19,20,17,18,15,16,21,22,37,38,35,36,31,32,33,34/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)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;;s7;s5;s6;s1d7;s2d8;s3;s4;d5s7;d6s8;d9;d10;d13s17;d14s18;s9;s10;s11;s12;;;;;s13s25s26;s14s27s28;d21;d22;s15s21;s16s22;s17;s18;s19;s20;s1;s2;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s30;s35;s36;s37;s38;/rC:.8707,-.4993,0;-2.3888,3.3877,0;1.7371,0,0;-3.2552,2.8884,0;1.7393,1.0052,0;-3.2574,1.8832,0;0,1.0089,0;-1.5181,1.8795,0;2.6132,1.498,0;-4.1313,1.3904,0;;-1.5181,2.8884,0;2.6039,-.5053,0;-4.122,3.3937,0;.8707,1.5184,0;-2.3888,1.37,0;3.4848,1.0014,0;-5.0029,1.887,0;3.4805,-.0074,0;-4.9986,2.8958,0;2.6262,2.5061,0;-4.1443,.3823,0;-.8653,-.5013,0;-.6528,3.3896,0;3.5941,-2.2609,0;2.5884,-3.2553,0;-5.1121,5.1493,0;-4.1065,6.1436,0;2.5941,-2.2553,0;-4.1122,5.1436,0;3.3415,3.2049,0;-4.8596,-.3165,0;.8761,2.5245,0;-2.3942,.3639,0;4.3505,1.502,0;-5.8686,1.3863,0;4.3437,-.5123,0;-5.8618,3.4007,0;.8712,-.9993,0;-2.3893,3.8877,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;-.9034,3.8223,0;-.4022,2.957,0;-.2202,3.6403,0;3.5969,-1.7609,0;3.5912,-2.7609,0;4.094,-2.2637,0;2.0885,-3.2524,0;3.0884,-3.2581,0;2.5856,-3.7552,0;-5.115,4.6493,0;-5.1093,5.6493,0;-5.6121,5.1521,0;-4.6065,6.1464,0;-3.6065,6.1408,0;-4.1037,6.6436,0;2.0941,-2.2525,0;-3.6122,5.1408,0;4.3501,2.002,0;-5.8682,.8863,0;4.7781,-.2647,0;-6.2962,3.1531,0;

Duplicates CHEMBL110030_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110030_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110030_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110030_t0.sdf

Formula	C₃₀H₂₆O₈
MW	514.53
InChIKey	HWMRUPZOGNOXNE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.83
logP	6.4112
PSA	133.52
MR	143.991
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.17641
PM7_Total_Energy_ev	-6396.45637
PM7_Electronic_Energy_ev	-60826.36438
PM7_Dipole_Debye	6.1772
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.925
PM7_LUMO_Energy_ev	-1.635
PM7_COSMO_Area_square_ang	471.74
PM7_COSMO_Volue_cubic_ang	576.11
PM7_Electron_Affinity_ev	1.635
PM7_Ionization_Energy_ev	8.925
PM7_Energy_Gap_ev	7.29
PM7_Global_Hardness_ev	3.645
PM7_Global_Softness_ev	0.27434842249657065
PM7_Chemical_Potential_ev	-5.28
PM7_Electronigativity_ev	5.28
PM7_Back_Donation_Energy_ev	-0.91125
PM7_Electrophilicity_ev	3.8241975308641973
OPENEYE_Name	11-(5,6-dihydroxy-7-isopropyl-10-methyl-3-oxo-2-oxatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaen-11-yl)-5,6-dihydroxy-7-isopropyl-10-methyl-2-oxatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaen-3-one
SMILES	c1c2c3c(c(c(c2C(C)C)O)O)C(=O)Oc3c(c1C)c4c(cc5c6c4OC(=O)c6c(c(c5C(C)C)O)O)C
Canonical_SMILES	Cc1cc2c(C(C)C)c(O)c(c3c2c(c1c1c(C)cc2c4c1OC(=O)c4c(c(c2C(C)C)O)O)OC3=O)O
InChI	1/C30H26O8/c1-9(2)15-13-7-11(5)17(27-19(13)21(29(35)37-27)25(33)23(15)31)18-12(6)8-14-16(10(3)4)24(32)26(34)22-20(14)28(18)38-30(22)36/h7-10,31-34H,1-6H3
InChI_3D	1S/C30H26O8/c1-9(2)15-13-7-11(5)17(27-19(13)21(29(35)37-27)25(33)23(15)31)18-12(6)8-14-16(10(3)4)24(32)26(34)22-20(14)28(18)38-30(22)36/h7-10,31-34H,1-6H3
AuxInfo	1/0/N:25,26,27,28,23,24,1,2,29,30,11,12,3,4,13,14,7,8,5,6,9,10,19,20,17,18,15,16,21,22,37,38,35,36,31,32,33,34/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)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;;s7;s5;s6;s1d7;s2d8;s3;s4;d5s7;d6s8;d9;d10;d13s17;d14s18;s9;s10;s11;s12;;;;;s13s25s26;s14s27s28;d21;d22;s15s21;s16s22;s17;s18;s19;s20;s1;s2;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s30;s35;s36;s37;s38;/rC:.8707,-.4993,0;-2.3888,3.3877,0;1.7371,0,0;-3.2552,2.8884,0;1.7393,1.0052,0;-3.2574,1.8832,0;0,1.0089,0;-1.5181,1.8795,0;2.6132,1.498,0;-4.1313,1.3904,0;;-1.5181,2.8884,0;2.6039,-.5053,0;-4.122,3.3937,0;.8707,1.5184,0;-2.3888,1.37,0;3.4848,1.0014,0;-5.0029,1.887,0;3.4805,-.0074,0;-4.9986,2.8958,0;2.6262,2.5061,0;-4.1443,.3823,0;-.8653,-.5013,0;-.6528,3.3896,0;3.5941,-2.2609,0;2.5884,-3.2553,0;-5.1121,5.1493,0;-4.1065,6.1436,0;2.5941,-2.2553,0;-4.1122,5.1436,0;3.3415,3.2049,0;-4.8596,-.3165,0;.8761,2.5245,0;-2.3942,.3639,0;4.3505,1.502,0;-5.8686,1.3863,0;4.3437,-.5123,0;-5.8618,3.4007,0;.8712,-.9993,0;-2.3893,3.8877,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;-.9034,3.8223,0;-.4022,2.957,0;-.2202,3.6403,0;3.5969,-1.7609,0;3.5912,-2.7609,0;4.094,-2.2637,0;2.0885,-3.2524,0;3.0884,-3.2581,0;2.5856,-3.7552,0;-5.115,4.6493,0;-5.1093,5.6493,0;-5.6121,5.1521,0;-4.6065,6.1464,0;-3.6065,6.1408,0;-4.1037,6.6436,0;2.0941,-2.2525,0;-3.6122,5.1408,0;4.3501,2.002,0;-5.8682,.8863,0;4.7781,-.2647,0;-6.2962,3.1531,0;
Duplicates	CHEMBL110030_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110030_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110030_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110030_t0.sdf