CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198610_t0 (2541534)

Formula C₃₀H₄₅NO₉

MW 563.69

InChIKey KTKZCQSYWPZNJB-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 40

Number_Rings 2

Number_Bonds 86

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.45

logP 2.8915

PSA 150.96

MR 152.93

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -346.01142

PM7_Total_Energy_ev -7134.75115

PM7_Electronic_Energy_ev -78477.73082

PM7_Dipole_Debye 5.2462

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.553

PM7_LUMO_Energy_ev 0.169

PM7_COSMO_Area_square_ang 536.06

PM7_COSMO_Volue_cubic_ang 731.98

PM7_Electron_Affinity_ev -0.169

PM7_Ionization_Energy_ev 8.553

PM7_Energy_Gap_ev 8.722

PM7_Global_Hardness_ev 4.361

PM7_Global_Softness_ev 0.22930520522815867

PM7_Chemical_Potential_ev -4.192

PM7_Electronigativity_ev 4.192

PM7_Back_Donation_Energy_ev -1.09025

PM7_Electrophilicity_ev 2.014774592983261

OPENEYE_Name (2~{S},3~{S},4~{R},5~{R},6~{S})-2-[(1~{S},2~{R},3~{E},5~{E},8~{E})-10-(4-hydroxy-5,6-dimethoxy-3-methyl-2-pyridyl)-2,4,8-trimethyl-1-[(~{E})-prop-1-enyl]deca-3,5,8-trienoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES c1(c(c(c(nc1CC=C(C)CC=CC(=CC(C)C(C=CC)OC2C(C(C(C(O2)CO)O)O)O)C)OC)OC)O)C

Canonical_SMILES C/C=C/[C@@H]([C@@H](/C=C(/C=C/C/C(=C/Cc1nc(OC)c(c(c1C)O)OC)/C)C)C)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C30H45NO9/c1-8-10-22(39-30-27(36)26(35)25(34)23(16-32)40-30)19(4)15-18(3)12-9-11-17(2)13-14-21-20(5)24(33)28(37-6)29(31-21)38-7/h8-10,12-13,15,19,22-23,25-27,30,32,34-36H,11,14,16H2,1-7H3,(H,31,33)/f/h33H

InChI_3D 1S/C30H45NO9/c1-8-10-22(39-30-27(36)26(35)25(34)23(16-32)40-30)19(4)15-18(3)12-9-11-17(2)13-14-21-20(5)24(33)28(37-6)29(31-21)38-7/h8-10,12-13,15,19,22-23,25-27,30,32,34-36H,11,14,16H2,1-7H3,(H,31,33)/b10-8+,12-9+,17-13+,18-15+/t19-,22+,23+,25+,26-,27+,30+/m1/s1

AuxInfo 1/1/N:20,22,21,23,19,24,25,8,7,9,27,6,11,26,10,28,13,12,29,1,4,30,17,2,15,14,16,3,5,18,31,37,33,35,34,36,38,39,40,32/F:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;;w6;;w8;;;s6w10;w11;;s14;s14;s15;s16;s1;s8;s12;s13;;;;s4s11;s7s13;s17;s10s23;s9s29;d4s5;s17s18;s2;s14;s15;s16;s28;s3s24;s5s25;s18s30;s6;s7;s8;s9;s10;s11;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s33;s34;s35;s36;s37;/rC:-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.205,3.9899,0;-5.202,2.9899,0;-7.216,7.716,0;-6.216,7.719,0;-6.0754,5.4874,0;-2.6025,2.4976,0;-6.0725,4.4874,0;-3.467,1.995,0;-2.654,8.9735,0;-3.2938,9.7421,0;-2.9942,8.0331,0;-4.2839,9.5685,0;-3.9843,7.8596,0;-1.7328,-.0038,0;-7.7185,8.5806,0;-6.937,3.9848,0;-3.4641,.995,0;-4.7083,5.1254,0;1.7313,-1.0038,0;1.7379,3.0001,0;-1.735,2.0001,0;-4.3345,2.4925,0;-6.0058,9.8808,0;-5.2109,5.9899,0;-5.7134,6.8545,0;0,2.0104,0;-4.6342,8.6264,0;0,-1,0;-1.1385,8.0985,0;-1.7758,10.6126,0;-2.9943,6.2831,0;-6.9898,10.0593,0;1.7328,-.0038,0;1.735,2.0001,0;-4.8489,7.357,0;-4.7727,4.2412,0;-5.6343,2.7386,0;-7.4647,7.2823,0;-5.9673,8.1527,0;-6.5092,5.7361,0;-2.604,2.9976,0;-2.3319,9.3559,0;-3.4639,10.2122,0;-2.5018,7.9468,0;-4.2825,10.0685,0;-3.8129,7.3899,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-7.2863,8.8319,0;-8.1508,8.3293,0;-7.9698,9.0129,0;-7.1883,4.4171,0;-6.6858,3.5525,0;-7.3693,3.7335,0;-2.9641,.9965,0;-3.9641,.9936,0;-3.4626,.495,0;-5.1406,4.8741,0;-4.2761,5.3766,0;-4.4571,4.6931,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-4.5833,2.0587,0;-4.0858,2.9262,0;-5.9166,10.3728,0;-6.0951,9.3889,0;-4.7786,6.2412,0;-6.1457,6.6032,0;-.433,-1.25,0;-.7055,8.3485,0;-1.7743,11.1126,0;-2.5613,6.0331,0;-7.1585,10.53,0;

Duplicates CHEMBL5198610_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198610_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198610_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198610_t0.sdf

Formula	C₃₀H₄₅NO₉
MW	563.69
InChIKey	KTKZCQSYWPZNJB-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	40
Number_Rings	2
Number_Bonds	86
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.45
logP	2.8915
PSA	150.96
MR	152.93
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-346.01142
PM7_Total_Energy_ev	-7134.75115
PM7_Electronic_Energy_ev	-78477.73082
PM7_Dipole_Debye	5.2462
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.553
PM7_LUMO_Energy_ev	0.169
PM7_COSMO_Area_square_ang	536.06
PM7_COSMO_Volue_cubic_ang	731.98
PM7_Electron_Affinity_ev	-0.169
PM7_Ionization_Energy_ev	8.553
PM7_Energy_Gap_ev	8.722
PM7_Global_Hardness_ev	4.361
PM7_Global_Softness_ev	0.22930520522815867
PM7_Chemical_Potential_ev	-4.192
PM7_Electronigativity_ev	4.192
PM7_Back_Donation_Energy_ev	-1.09025
PM7_Electrophilicity_ev	2.014774592983261
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{R},6~{S})-2-[(1~{S},2~{R},3~{E},5~{E},8~{E})-10-(4-hydroxy-5,6-dimethoxy-3-methyl-2-pyridyl)-2,4,8-trimethyl-1-[(~{E})-prop-1-enyl]deca-3,5,8-trienoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1(c(c(c(nc1CC=C(C)CC=CC(=CC(C)C(C=CC)OC2C(C(C(C(O2)CO)O)O)O)C)OC)OC)O)C
Canonical_SMILES	C/C=C/[C@@H]([C@@H](/C=C(/C=C/C/C(=C/Cc1nc(OC)c(c(c1C)O)OC)/C)C)C)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C30H45NO9/c1-8-10-22(39-30-27(36)26(35)25(34)23(16-32)40-30)19(4)15-18(3)12-9-11-17(2)13-14-21-20(5)24(33)28(37-6)29(31-21)38-7/h8-10,12-13,15,19,22-23,25-27,30,32,34-36H,11,14,16H2,1-7H3,(H,31,33)/f/h33H
InChI_3D	1S/C30H45NO9/c1-8-10-22(39-30-27(36)26(35)25(34)23(16-32)40-30)19(4)15-18(3)12-9-11-17(2)13-14-21-20(5)24(33)28(37-6)29(31-21)38-7/h8-10,12-13,15,19,22-23,25-27,30,32,34-36H,11,14,16H2,1-7H3,(H,31,33)/b10-8+,12-9+,17-13+,18-15+/t19-,22+,23+,25+,26-,27+,30+/m1/s1
AuxInfo	1/1/N:20,22,21,23,19,24,25,8,7,9,27,6,11,26,10,28,13,12,29,1,4,30,17,2,15,14,16,3,5,18,31,37,33,35,34,36,38,39,40,32/F:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;;w6;;w8;;;s6w10;w11;;s14;s14;s15;s16;s1;s8;s12;s13;;;;s4s11;s7s13;s17;s10s23;s9s29;d4s5;s17s18;s2;s14;s15;s16;s28;s3s24;s5s25;s18s30;s6;s7;s8;s9;s10;s11;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s33;s34;s35;s36;s37;/rC:-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.205,3.9899,0;-5.202,2.9899,0;-7.216,7.716,0;-6.216,7.719,0;-6.0754,5.4874,0;-2.6025,2.4976,0;-6.0725,4.4874,0;-3.467,1.995,0;-2.654,8.9735,0;-3.2938,9.7421,0;-2.9942,8.0331,0;-4.2839,9.5685,0;-3.9843,7.8596,0;-1.7328,-.0038,0;-7.7185,8.5806,0;-6.937,3.9848,0;-3.4641,.995,0;-4.7083,5.1254,0;1.7313,-1.0038,0;1.7379,3.0001,0;-1.735,2.0001,0;-4.3345,2.4925,0;-6.0058,9.8808,0;-5.2109,5.9899,0;-5.7134,6.8545,0;0,2.0104,0;-4.6342,8.6264,0;0,-1,0;-1.1385,8.0985,0;-1.7758,10.6126,0;-2.9943,6.2831,0;-6.9898,10.0593,0;1.7328,-.0038,0;1.735,2.0001,0;-4.8489,7.357,0;-4.7727,4.2412,0;-5.6343,2.7386,0;-7.4647,7.2823,0;-5.9673,8.1527,0;-6.5092,5.7361,0;-2.604,2.9976,0;-2.3319,9.3559,0;-3.4639,10.2122,0;-2.5018,7.9468,0;-4.2825,10.0685,0;-3.8129,7.3899,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-7.2863,8.8319,0;-8.1508,8.3293,0;-7.9698,9.0129,0;-7.1883,4.4171,0;-6.6858,3.5525,0;-7.3693,3.7335,0;-2.9641,.9965,0;-3.9641,.9936,0;-3.4626,.495,0;-5.1406,4.8741,0;-4.2761,5.3766,0;-4.4571,4.6931,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-4.5833,2.0587,0;-4.0858,2.9262,0;-5.9166,10.3728,0;-6.0951,9.3889,0;-4.7786,6.2412,0;-6.1457,6.6032,0;-.433,-1.25,0;-.7055,8.3485,0;-1.7743,11.1126,0;-2.5613,6.0331,0;-7.1585,10.53,0;
Duplicates	CHEMBL5198610_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198610_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198610_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198610_t0.sdf