CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193399 (2535895)

Formula C₂₉H₄₄N₂O₉

MW 564.67

InChIKey LPMOWOJLXVRHRE-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 40

Number_Rings 3

Number_Bonds 86

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 11

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.71

logP 3.7219

PSA 133.95

MR 146.893

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -343.29202

PM7_Total_Energy_ev -7185.17887

PM7_Electronic_Energy_ev -71141.67294

PM7_Dipole_Debye 3.26218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.893

PM7_LUMO_Energy_ev 0.031

PM7_COSMO_Area_square_ang 578.36

PM7_COSMO_Volue_cubic_ang 729.21

PM7_Electron_Affinity_ev -0.031

PM7_Ionization_Energy_ev 8.893

PM7_Energy_Gap_ev 8.924

PM7_Global_Hardness_ev 4.462

PM7_Global_Softness_ev 0.22411474675033619

PM7_Chemical_Potential_ev -4.431

PM7_Electronigativity_ev 4.431

PM7_Back_Donation_Energy_ev -1.1155

PM7_Electrophilicity_ev 2.2001076871358136

OPENEYE_Name [(~{Z},1~{S})-4-[[(2~{R},3~{R},5~{S},6~{S})-6-[(2~{E},4~{E})-5-[(3~{R},4~{R},5~{R},7~{S})-7-methoxy-4-(methylcarbamoyloxy)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methyl-penta-2,4-dienyl]-2,5-dimethyl-tetrahydropyran-3-yl]amino]-1-methyl-4-oxo-but-2-enyl] acetate

SMILES C(=CC1C(C2(CC(O1)OC)CO2)OC(=O)NC)C(=CCC3C(CC(C(O3)C)NC(=O)C=CC(C)OC(=O)C)C)C

Canonical_SMILES CO[C@H]1O[C@H](/C=C/C(=C/C[C@@H]2O[C@H](C)[C@@H](C[C@@H]2C)NC(=O)/C=C[C@@H](OC(=O)C)C)/C)[C@H]([C@@]2(C1)CO2)OC(=O)NC

InChI 1/C29H44N2O9/c1-17(9-12-24-27(40-28(34)30-6)29(16-36-29)15-26(35-7)39-24)8-11-23-18(2)14-22(20(4)38-23)31-25(33)13-10-19(3)37-21(5)32/h8-10,12-13,18-20,22-24,26-27H,11,14-16H2,1-7H3,(H,30,34)(H,31,33)/f/h30-31H

InChI_3D 1S/C29H44N2O9/c1-17(9-12-24-27(40-28(34)30-6)29(16-36-29)15-26(35-7)39-24)8-11-23-18(2)14-22(20(4)38-23)31-25(33)13-10-19(3)37-21(5)32/h8-10,12-13,18-20,22-24,26-27H,11,14-16H2,1-7H3,(H,30,34)(H,31,33)/b12-9+,13-10-,17-8+/t18-,19-,20+,22+,23-,24+,26-,27+,29+/m0/s1

AuxInfo 1/1/N:21,23,25,24,22,26,27,5,1,4,28,3,2,10,11,12,6,14,29,18,8,15,17,13,7,19,16,9,20,31,30,33,32,34,40,35,38,37,36,39/F:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s1w5;s2;;;;;;s3;s10;s10;s13;s14;s15;s11;s11s12s16;s6;s8;s14;s18;;;;s5s17;s4s25;s7s15;s9s26;d7;d8;d9;s12s20;s13s19;s17s18;s8s29;s9s16;s19s27;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s30;s31;/rC:.0473,-3.2329,0;-8.3604,-4.338,0;.8123,-2.5889,0;-9.1235,-4.9843,0;-.5425,-4.8615,0;.2225,-4.2175,0;-7.4192,-4.6757,0;-11.3865,-5.7659,0;3.3293,-2.4494,0;-4.2387,-5.2583,0;1.5112,.8716,0;2.8796,.5079,0;.5056,-.866,0;-3.2992,-4.9157,0;-5.0089,-4.6205,0;1.5112,-.866,0;-3.1282,-3.9251,0;-4.8379,-3.63,0;.5056,.8716,0;2.0112,0,0;1.1627,-4.558,0;-11.7242,-6.7071,0;-2.9924,-6.6386,0;-5.0189,-2.6465,0;-11.006,-4.3088,0;5.035,-2.1486,0;.985,3.5795,0;-1.4827,-4.521,0;-10.0648,-4.6465,0;-6.6561,-4.0295,0;4.269,-2.7914,0;-7.241,-5.6597,0;-12.0328,-5.0028,0;2.5632,-3.0921,0;2.8852,-.4982,0;;-3.8967,-3.2772,0;-10.4025,-5.5878,0;3.1557,-1.4645,0;.8107,2.5948,0;-.4229,-3.0627,0;-8.4495,-3.846,0;1.2824,-2.7592,0;-9.0345,-5.4763,0;-.4549,-5.3538,0;-4.6202,-5.5815,0;-3.9875,-5.6907,0;1.4248,1.3641,0;1.9814,1.0417,0;2.706,.9768,0;3.3715,.5975,0;.0363,-1.0385,0;-2.7992,-4.9144,0;-5.2565,-5.0549,0;1.4244,-1.3584,0;-2.878,-3.4922,0;-5.3379,-3.6327,0;.036,1.0433,0;1.333,-4.0878,0;.9925,-5.0281,0;1.6329,-4.7282,0;-12.1949,-6.5383,0;-11.2536,-6.876,0;-11.8931,-7.1777,0;-3.4847,-6.7262,0;-2.5002,-6.5509,0;-2.9048,-7.1308,0;-4.5272,-2.556,0;-5.5107,-2.737,0;-5.1095,-2.1548,0;-11.1749,-4.7794,0;-10.8371,-3.8382,0;-11.4766,-4.1399,0;4.7136,-1.7656,0;5.3564,-2.5316,0;5.4181,-1.8272,0;1.4773,3.4923,0;.4926,3.6667,0;1.0721,4.0718,0;-1.3125,-4.0509,0;-1.653,-4.9911,0;-9.8959,-4.1759,0;-6.7451,-3.5375,0;4.3558,-3.2838,0;

Duplicates CHEMBL5193399

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193399.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193399.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193399.sdf

Formula	C₂₉H₄₄N₂O₉
MW	564.67
InChIKey	LPMOWOJLXVRHRE-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	40
Number_Rings	3
Number_Bonds	86
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	11
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.71
logP	3.7219
PSA	133.95
MR	146.893
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-343.29202
PM7_Total_Energy_ev	-7185.17887
PM7_Electronic_Energy_ev	-71141.67294
PM7_Dipole_Debye	3.26218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.893
PM7_LUMO_Energy_ev	0.031
PM7_COSMO_Area_square_ang	578.36
PM7_COSMO_Volue_cubic_ang	729.21
PM7_Electron_Affinity_ev	-0.031
PM7_Ionization_Energy_ev	8.893
PM7_Energy_Gap_ev	8.924
PM7_Global_Hardness_ev	4.462
PM7_Global_Softness_ev	0.22411474675033619
PM7_Chemical_Potential_ev	-4.431
PM7_Electronigativity_ev	4.431
PM7_Back_Donation_Energy_ev	-1.1155
PM7_Electrophilicity_ev	2.2001076871358136
OPENEYE_Name	[(~{Z},1~{S})-4-[[(2~{R},3~{R},5~{S},6~{S})-6-[(2~{E},4~{E})-5-[(3~{R},4~{R},5~{R},7~{S})-7-methoxy-4-(methylcarbamoyloxy)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methyl-penta-2,4-dienyl]-2,5-dimethyl-tetrahydropyran-3-yl]amino]-1-methyl-4-oxo-but-2-enyl] acetate
SMILES	C(=CC1C(C2(CC(O1)OC)CO2)OC(=O)NC)C(=CCC3C(CC(C(O3)C)NC(=O)C=CC(C)OC(=O)C)C)C
Canonical_SMILES	CO[C@H]1O[C@H](/C=C/C(=C/C[C@@H]2O[C@H](C)[C@@H](C[C@@H]2C)NC(=O)/C=C[C@@H](OC(=O)C)C)/C)[C@H]([C@@]2(C1)CO2)OC(=O)NC
InChI	1/C29H44N2O9/c1-17(9-12-24-27(40-28(34)30-6)29(16-36-29)15-26(35-7)39-24)8-11-23-18(2)14-22(20(4)38-23)31-25(33)13-10-19(3)37-21(5)32/h8-10,12-13,18-20,22-24,26-27H,11,14-16H2,1-7H3,(H,30,34)(H,31,33)/f/h30-31H
InChI_3D	1S/C29H44N2O9/c1-17(9-12-24-27(40-28(34)30-6)29(16-36-29)15-26(35-7)39-24)8-11-23-18(2)14-22(20(4)38-23)31-25(33)13-10-19(3)37-21(5)32/h8-10,12-13,18-20,22-24,26-27H,11,14-16H2,1-7H3,(H,30,34)(H,31,33)/b12-9+,13-10-,17-8+/t18-,19-,20+,22+,23-,24+,26-,27+,29+/m0/s1
AuxInfo	1/1/N:21,23,25,24,22,26,27,5,1,4,28,3,2,10,11,12,6,14,29,18,8,15,17,13,7,19,16,9,20,31,30,33,32,34,40,35,38,37,36,39/F:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s1w5;s2;;;;;;s3;s10;s10;s13;s14;s15;s11;s11s12s16;s6;s8;s14;s18;;;;s5s17;s4s25;s7s15;s9s26;d7;d8;d9;s12s20;s13s19;s17s18;s8s29;s9s16;s19s27;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s30;s31;/rC:.0473,-3.2329,0;-8.3604,-4.338,0;.8123,-2.5889,0;-9.1235,-4.9843,0;-.5425,-4.8615,0;.2225,-4.2175,0;-7.4192,-4.6757,0;-11.3865,-5.7659,0;3.3293,-2.4494,0;-4.2387,-5.2583,0;1.5112,.8716,0;2.8796,.5079,0;.5056,-.866,0;-3.2992,-4.9157,0;-5.0089,-4.6205,0;1.5112,-.866,0;-3.1282,-3.9251,0;-4.8379,-3.63,0;.5056,.8716,0;2.0112,0,0;1.1627,-4.558,0;-11.7242,-6.7071,0;-2.9924,-6.6386,0;-5.0189,-2.6465,0;-11.006,-4.3088,0;5.035,-2.1486,0;.985,3.5795,0;-1.4827,-4.521,0;-10.0648,-4.6465,0;-6.6561,-4.0295,0;4.269,-2.7914,0;-7.241,-5.6597,0;-12.0328,-5.0028,0;2.5632,-3.0921,0;2.8852,-.4982,0;;-3.8967,-3.2772,0;-10.4025,-5.5878,0;3.1557,-1.4645,0;.8107,2.5948,0;-.4229,-3.0627,0;-8.4495,-3.846,0;1.2824,-2.7592,0;-9.0345,-5.4763,0;-.4549,-5.3538,0;-4.6202,-5.5815,0;-3.9875,-5.6907,0;1.4248,1.3641,0;1.9814,1.0417,0;2.706,.9768,0;3.3715,.5975,0;.0363,-1.0385,0;-2.7992,-4.9144,0;-5.2565,-5.0549,0;1.4244,-1.3584,0;-2.878,-3.4922,0;-5.3379,-3.6327,0;.036,1.0433,0;1.333,-4.0878,0;.9925,-5.0281,0;1.6329,-4.7282,0;-12.1949,-6.5383,0;-11.2536,-6.876,0;-11.8931,-7.1777,0;-3.4847,-6.7262,0;-2.5002,-6.5509,0;-2.9048,-7.1308,0;-4.5272,-2.556,0;-5.5107,-2.737,0;-5.1095,-2.1548,0;-11.1749,-4.7794,0;-10.8371,-3.8382,0;-11.4766,-4.1399,0;4.7136,-1.7656,0;5.3564,-2.5316,0;5.4181,-1.8272,0;1.4773,3.4923,0;.4926,3.6667,0;1.0721,4.0718,0;-1.3125,-4.0509,0;-1.653,-4.9911,0;-9.8959,-4.1759,0;-6.7451,-3.5375,0;4.3558,-3.2838,0;
Duplicates	CHEMBL5193399
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193399.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193399.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193399.sdf