CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195538 (2538267)

Formula C₃₂H₂₆O₁₄

MW 634.55

InChIKey JJJLMJMEGPSSEK-BASFAYMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 14

HB_Donor 6

HB_Acceptor 10

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 0.53

logP 2.3867

PSA 230.49

MR 158.641

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -479.3397

PM7_Total_Energy_ev -8414.34663

PM7_Electronic_Energy_ev -84213.7075

PM7_Dipole_Debye 5.19161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.848

PM7_LUMO_Energy_ev -1.439

PM7_COSMO_Area_square_ang 535.99

PM7_COSMO_Volue_cubic_ang 672.44

PM7_Electron_Affinity_ev 1.439

PM7_Ionization_Energy_ev 8.848

PM7_Energy_Gap_ev 7.409

PM7_Global_Hardness_ev 3.7045

PM7_Global_Softness_ev 0.26994196247806723

PM7_Chemical_Potential_ev -5.1435

PM7_Electronigativity_ev 5.1435

PM7_Back_Donation_Energy_ev -0.926125

PM7_Electrophilicity_ev 3.570737245242273

OPENEYE_Name 3-acetonyl-9-[[(2~{R},3~{R},4~{S})-6-carboxy-3,4-dihydroxy-3,4-dihydro-2~{H}-pyran-2-yl]oxy]-1,14-dihydroxy-7-methoxy-13-oxo-5,6-dihydronaphtho[1,2-b]xanthene-2-carboxylic acid

SMILES c1cc2c(c(c1)OC3C(C(C=C(O3)C(=O)O)O)O)oc4c(c2=O)c(c-5c(c4OC)CCc6c5c(c(c(c6)CC(=O)C)C(=O)O)O)O

Canonical_SMILES COc1c2CCc3c(c2c(c2c1oc1c(cccc1c2=O)O[C@@H]1OC(=C[C@@H]([C@H]1O)O)C(=O)O)O)c(O)c(c(c3)CC(=O)C)C(=O)O

InChI 1/C32H26O14/c1-11(33)8-13-9-12-6-7-14-21(19(12)25(37)20(13)31(41)42)26(38)22-23(35)15-4-3-5-17(27(15)46-29(22)28(14)43-2)44-32-24(36)16(34)10-18(45-32)30(39)40/h3-5,9-10,16,24,32,34,36-38H,6-8H2,1-2H3,(H,39,40)(H,41,42)/f/h39,41H

InChI_3D 1S/C32H26O14/c1-11(33)8-13-9-12-6-7-14-21(19(12)25(37)20(13)31(41)42)26(38)22-23(35)15-4-3-5-17(27(15)46-29(22)28(14)43-2)44-32-24(36)16(34)10-18(45-32)30(39)40/h3-5,9-10,16,24,32,34,36-38H,6-8H2,1-2H3,(H,39,40)(H,41,42)/t16-,24+,32+/m0/s1

AuxInfo 1/1/N:30,31,1,2,3,25,26,32,4,19,24,10,12,11,7,27,15,21,5,9,6,8,20,28,17,16,13,18,14,23,22,29,36,43,33,44,40,39,35,42,34,41,46,45,38,37/E:(39,40)(41,42)/F:30,31,1,2,3,25,26,32,4,19,24,10,12,11,7,27,15,21,5,9,6,8,20,28,17,16,13,18,14,23,22,29,36,43,33,44,40,39,42,35,41,34,46,45,38,37/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s2;;;d4s5;d6;s4d9;d7;s8;d3s13;s6d8;d5s9;s11d14;;s7s8;d19;s9;s21;;s10;s11s25;s19;s27;s28;s24;;s12s24;d20;d22;d23;d24;s13s14;s21s29;s16;s17;s22;s23;s27;s28;s15s29;s18s31;s1;s2;s3;s4;s19;s25;s25;s26;s26;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s39;s40;s41;s42;s43;s44;/rC:-7.8186,-1.5589,0;-6.9506,-1.0555,0;-7.8201,-2.5677,0;.0097,-1.0051,0;-1.729,-1.0199,0;-2.5945,-1.5316,0;-6.0784,-1.5545,0;-4.3393,-1.5459,0;-.8808,.4928,0;-.8541,-1.5151,0;-2.5873,-2.5422,0;;-6.0775,-2.5626,0;-4.3349,-2.5575,0;-6.9484,-3.071,0;-3.4719,-1.0363,0;-1.7409,-.02,0;-3.4581,-3.0572,0;-8.5024,-6.4552,0;-5.2121,-1.0495,0;-7.5122,-6.2822,0;-.8946,1.4927,0;-6.8729,-7.0511,0;1.7204,1.02,0;-.8388,-2.527,0;-1.7098,-3.0393,0;-9.1418,-5.6863,0;-8.801,-4.7461,0;-7.8108,-4.5731,0;2.5921,.53,0;-2.574,-5.3002,0;.8602,.51,0;-5.2174,-.0495,0;-.0355,2.0046,0;-5.8873,-6.8819,0;1.7088,2.0199,0;-5.2053,-3.0637,0;-7.1614,-5.3402,0;-3.4805,-.0363,0;-2.6133,.4687,0;-1.7674,1.9807,0;-7.2191,-7.9892,0;-10.6568,-4.8104,0;-8.8005,-3.7461,0;-6.946,-4.071,0;-3.444,-4.8071,0;-8.2517,-1.309,0;-6.9521,-.5555,0;-8.2533,-2.8174,0;.4451,-1.2509,0;-8.6748,-6.9245,0;-.3475,-2.4339,0;-.6629,-2.995,0;-1.3853,-3.4197,0;-2.0281,-3.4249,0;-9.4641,-6.0685,0;-9.2935,-4.6595,0;-7.982,-4.1033,0;2.8371,.9659,0;2.3471,.0942,0;3.028,.2851,0;-2.3275,-4.8652,0;-2.8205,-5.7352,0;-2.139,-5.5467,0;.6052,.9401,0;1.1152,.0799,0;-3.9157,.2099,0;-2.6198,.9687,0;-1.7743,2.4807,0;-6.8994,-8.3737,0;-11.09,-5.0601,0;-9.2333,-3.4958,0;

Duplicates CHEMBL5195538

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195538.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195538.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195538.sdf

Formula	C₃₂H₂₆O₁₄
MW	634.55
InChIKey	JJJLMJMEGPSSEK-BASFAYMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	14
HB_Donor	6
HB_Acceptor	10
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	0.53
logP	2.3867
PSA	230.49
MR	158.641
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-479.3397
PM7_Total_Energy_ev	-8414.34663
PM7_Electronic_Energy_ev	-84213.7075
PM7_Dipole_Debye	5.19161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.848
PM7_LUMO_Energy_ev	-1.439
PM7_COSMO_Area_square_ang	535.99
PM7_COSMO_Volue_cubic_ang	672.44
PM7_Electron_Affinity_ev	1.439
PM7_Ionization_Energy_ev	8.848
PM7_Energy_Gap_ev	7.409
PM7_Global_Hardness_ev	3.7045
PM7_Global_Softness_ev	0.26994196247806723
PM7_Chemical_Potential_ev	-5.1435
PM7_Electronigativity_ev	5.1435
PM7_Back_Donation_Energy_ev	-0.926125
PM7_Electrophilicity_ev	3.570737245242273
OPENEYE_Name	3-acetonyl-9-[[(2~{R},3~{R},4~{S})-6-carboxy-3,4-dihydroxy-3,4-dihydro-2~{H}-pyran-2-yl]oxy]-1,14-dihydroxy-7-methoxy-13-oxo-5,6-dihydronaphtho[1,2-b]xanthene-2-carboxylic acid
SMILES	c1cc2c(c(c1)OC3C(C(C=C(O3)C(=O)O)O)O)oc4c(c2=O)c(c-5c(c4OC)CCc6c5c(c(c(c6)CC(=O)C)C(=O)O)O)O
Canonical_SMILES	COc1c2CCc3c(c2c(c2c1oc1c(cccc1c2=O)O[C@@H]1OC(=C[C@@H]([C@H]1O)O)C(=O)O)O)c(O)c(c(c3)CC(=O)C)C(=O)O
InChI	1/C32H26O14/c1-11(33)8-13-9-12-6-7-14-21(19(12)25(37)20(13)31(41)42)26(38)22-23(35)15-4-3-5-17(27(15)46-29(22)28(14)43-2)44-32-24(36)16(34)10-18(45-32)30(39)40/h3-5,9-10,16,24,32,34,36-38H,6-8H2,1-2H3,(H,39,40)(H,41,42)/f/h39,41H
InChI_3D	1S/C32H26O14/c1-11(33)8-13-9-12-6-7-14-21(19(12)25(37)20(13)31(41)42)26(38)22-23(35)15-4-3-5-17(27(15)46-29(22)28(14)43-2)44-32-24(36)16(34)10-18(45-32)30(39)40/h3-5,9-10,16,24,32,34,36-38H,6-8H2,1-2H3,(H,39,40)(H,41,42)/t16-,24+,32+/m0/s1
AuxInfo	1/1/N:30,31,1,2,3,25,26,32,4,19,24,10,12,11,7,27,15,21,5,9,6,8,20,28,17,16,13,18,14,23,22,29,36,43,33,44,40,39,35,42,34,41,46,45,38,37/E:(39,40)(41,42)/F:30,31,1,2,3,25,26,32,4,19,24,10,12,11,7,27,15,21,5,9,6,8,20,28,17,16,13,18,14,23,22,29,36,43,33,44,40,39,42,35,41,34,46,45,38,37/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s2;;;d4s5;d6;s4d9;d7;s8;d3s13;s6d8;d5s9;s11d14;;s7s8;d19;s9;s21;;s10;s11s25;s19;s27;s28;s24;;s12s24;d20;d22;d23;d24;s13s14;s21s29;s16;s17;s22;s23;s27;s28;s15s29;s18s31;s1;s2;s3;s4;s19;s25;s25;s26;s26;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s39;s40;s41;s42;s43;s44;/rC:-7.8186,-1.5589,0;-6.9506,-1.0555,0;-7.8201,-2.5677,0;.0097,-1.0051,0;-1.729,-1.0199,0;-2.5945,-1.5316,0;-6.0784,-1.5545,0;-4.3393,-1.5459,0;-.8808,.4928,0;-.8541,-1.5151,0;-2.5873,-2.5422,0;;-6.0775,-2.5626,0;-4.3349,-2.5575,0;-6.9484,-3.071,0;-3.4719,-1.0363,0;-1.7409,-.02,0;-3.4581,-3.0572,0;-8.5024,-6.4552,0;-5.2121,-1.0495,0;-7.5122,-6.2822,0;-.8946,1.4927,0;-6.8729,-7.0511,0;1.7204,1.02,0;-.8388,-2.527,0;-1.7098,-3.0393,0;-9.1418,-5.6863,0;-8.801,-4.7461,0;-7.8108,-4.5731,0;2.5921,.53,0;-2.574,-5.3002,0;.8602,.51,0;-5.2174,-.0495,0;-.0355,2.0046,0;-5.8873,-6.8819,0;1.7088,2.0199,0;-5.2053,-3.0637,0;-7.1614,-5.3402,0;-3.4805,-.0363,0;-2.6133,.4687,0;-1.7674,1.9807,0;-7.2191,-7.9892,0;-10.6568,-4.8104,0;-8.8005,-3.7461,0;-6.946,-4.071,0;-3.444,-4.8071,0;-8.2517,-1.309,0;-6.9521,-.5555,0;-8.2533,-2.8174,0;.4451,-1.2509,0;-8.6748,-6.9245,0;-.3475,-2.4339,0;-.6629,-2.995,0;-1.3853,-3.4197,0;-2.0281,-3.4249,0;-9.4641,-6.0685,0;-9.2935,-4.6595,0;-7.982,-4.1033,0;2.8371,.9659,0;2.3471,.0942,0;3.028,.2851,0;-2.3275,-4.8652,0;-2.8205,-5.7352,0;-2.139,-5.5467,0;.6052,.9401,0;1.1152,.0799,0;-3.9157,.2099,0;-2.6198,.9687,0;-1.7743,2.4807,0;-6.8994,-8.3737,0;-11.09,-5.0601,0;-9.2333,-3.4958,0;
Duplicates	CHEMBL5195538
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195538.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195538.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195538.sdf