CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110030_t1 (10817)

Formula C₃₀H₂₅O₈

MW 513.52

InChIKey LRHHVYZZLSVUGN-WDYMTWKUNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 64

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.36

logP 6.0544

PSA 141.34

MR 147.208

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.96933

PM7_Total_Energy_ev -6383.28233

PM7_Electronic_Energy_ev -60132.19883

PM7_Dipole_Debye 15.1435

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.324

PM7_LUMO_Energy_ev 0.274

PM7_COSMO_Area_square_ang 470.37

PM7_COSMO_Volue_cubic_ang 570.78

PM7_Electron_Affinity_ev -0.274

PM7_Ionization_Energy_ev 4.324

PM7_Energy_Gap_ev 4.598

PM7_Global_Hardness_ev 2.299

PM7_Global_Softness_ev 0.43497172683775553

PM7_Chemical_Potential_ev -2.025

PM7_Electronigativity_ev 2.025

PM7_Back_Donation_Energy_ev -0.57475

PM7_Electrophilicity_ev 0.8918279686820356

OPENEYE_Name 7-isopropyl-10-methyl-5,6-dioxo-11-(3,5,6-trihydroxy-7-isopropyl-10-methyl-2-oxatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,5,7,9-pentaen-11-ylidene)-2-oxatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,7,9-tetraen-3-olate

SMILES c1c2c3c(c(c(c2C(C)C)O)O)c(oc3c(=c4c(cc5c6c4oc(c6c(=O)c(=O)c5C(C)C)[O-])C)c1C)O

Canonical_SMILES CC(c1c(O)c(O)c2c3c1cc(C)/c(=c1/c(C)cc4c5c1oc(c5c(=O)c(=O)c4C(C)C)O)/c3oc2O)C

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/h7-10,31,33,35-36H,1-6H3/p-1/fC30H25O8/h36h/q-1

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/h7-10,31,33,35-36H,1-6H3/b18-17+

AuxInfo 1/1/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)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOO-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;;w7;s5;s6;d1s7;d2s8;d3;d4;d5s7;d6s8;s9;s10;s13d17;s14s18;d9;d10;s11;s12;;;;;s13s25s26;s14s27s28;s21;s22;s15s21;s16s22;s17;d18;s19;d20;s1;s2;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s30;s31;s35;s37;/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;3.2178,3.6893,0;4.3501,2.002,0;4.7781,-.2647,0;

Duplicates CHEMBL110030_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110030_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110030_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110030_t1.sdf

Formula	C₃₀H₂₅O₈
MW	513.52
InChIKey	LRHHVYZZLSVUGN-WDYMTWKUNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	64
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.36
logP	6.0544
PSA	141.34
MR	147.208
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.96933
PM7_Total_Energy_ev	-6383.28233
PM7_Electronic_Energy_ev	-60132.19883
PM7_Dipole_Debye	15.1435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.324
PM7_LUMO_Energy_ev	0.274
PM7_COSMO_Area_square_ang	470.37
PM7_COSMO_Volue_cubic_ang	570.78
PM7_Electron_Affinity_ev	-0.274
PM7_Ionization_Energy_ev	4.324
PM7_Energy_Gap_ev	4.598
PM7_Global_Hardness_ev	2.299
PM7_Global_Softness_ev	0.43497172683775553
PM7_Chemical_Potential_ev	-2.025
PM7_Electronigativity_ev	2.025
PM7_Back_Donation_Energy_ev	-0.57475
PM7_Electrophilicity_ev	0.8918279686820356
OPENEYE_Name	7-isopropyl-10-methyl-5,6-dioxo-11-(3,5,6-trihydroxy-7-isopropyl-10-methyl-2-oxatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,5,7,9-pentaen-11-ylidene)-2-oxatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,7,9-tetraen-3-olate
SMILES	c1c2c3c(c(c(c2C(C)C)O)O)c(oc3c(=c4c(cc5c6c4oc(c6c(=O)c(=O)c5C(C)C)[O-])C)c1C)O
Canonical_SMILES	CC(c1c(O)c(O)c2c3c1cc(C)/c(=c1/c(C)cc4c5c1oc(c5c(=O)c(=O)c4C(C)C)O)/c3oc2O)C
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/h7-10,31,33,35-36H,1-6H3/p-1/fC30H25O8/h36h/q-1
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/h7-10,31,33,35-36H,1-6H3/b18-17+
AuxInfo	1/1/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)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOO-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;;w7;s5;s6;d1s7;d2s8;d3;d4;d5s7;d6s8;s9;s10;s13d17;s14s18;d9;d10;s11;s12;;;;;s13s25s26;s14s27s28;s21;s22;s15s21;s16s22;s17;d18;s19;d20;s1;s2;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s30;s31;s35;s37;/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;3.2178,3.6893,0;4.3501,2.002,0;4.7781,-.2647,0;
Duplicates	CHEMBL110030_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110030_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110030_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110030_t1.sdf