CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198044 (2540950)

Formula C₃₂H₄₉NO₉

MW 591.74

InChIKey QLHKIJJJKYZJFB-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 42

Number_Rings 3

Number_Bonds 93

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.2

logP 4.0952

PSA 132.92

MR 158.239

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -376.36252

PM7_Total_Energy_ev -7435.83171

PM7_Electronic_Energy_ev -78568.13237

PM7_Dipole_Debye 5.70438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.263

PM7_LUMO_Energy_ev -0.219

PM7_COSMO_Area_square_ang 583.44

PM7_COSMO_Volue_cubic_ang 783.89

PM7_Electron_Affinity_ev 0.219

PM7_Ionization_Energy_ev 9.263

PM7_Energy_Gap_ev 9.044

PM7_Global_Hardness_ev 4.522

PM7_Global_Softness_ev 0.22114108801415303

PM7_Chemical_Potential_ev -4.741

PM7_Electronigativity_ev 4.741

PM7_Back_Donation_Energy_ev -1.1305

PM7_Electrophilicity_ev 2.4853030738611235

OPENEYE_Name ~{tert}-butyl 2-[(3~{R},4~{R},5~{R},7~{S})-5-[(1~{E},3~{E})-5-[(2~{S},3~{S},5~{R},6~{R})-5-[[(~{Z},4~{S})-4-acetoxypent-2-enoyl]amino]-3,6-dimethyl-tetrahydropyran-2-yl]-3-methyl-penta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetate

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

Canonical_SMILES O=C(OC(C)(C)C)C[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)O

InChI 1/C32H49NO9/c1-19(10-13-27-30(37)32(18-38-32)17-24(41-27)16-29(36)42-31(6,7)8)9-12-26-20(2)15-25(22(4)40-26)33-28(35)14-11-21(3)39-23(5)34/h9-11,13-14,20-22,24-27,30,37H,12,15-18H2,1-8H3,(H,33,35)/f/h33H

InChI_3D 1S/C32H49NO9/c1-19(10-13-27-30(37)32(18-38-32)17-24(41-27)16-29(36)42-31(6,7)8)9-12-26-20(2)15-25(22(4)40-26)33-28(35)14-11-21(3)39-23(5)34/h9-11,13-14,20-22,24-27,30,37H,12,15-18H2,1-8H3,(H,33,35)/b13-10+,14-11-,19-9+/t20-,21-,22+,24+,25+,26-,27+,30+,32+/m0/s1

AuxInfo 1/1/N:21,23,25,24,22,26,27,28,5,1,4,29,3,2,10,30,11,12,6,14,31,19,8,17,15,18,13,7,9,16,32,20,33,35,34,36,40,37,41,39,38,42/E:(6,7,8)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s1w5;s2;;;;;;s3;s10;s10;s13;s11;s14;s15;s11s12s16;s6;s8;s14;s19;;;;;s5s18;s9s17;s4s25;s26s27s28;s7s15;d7;d8;d9;s12s20;s13s17;s18s19;s16;s8s31;s9s32;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;s28;s29;s29;s30;s30;s31;s33;s40;/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;-1.3729,1.5582,0;-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;.5056,.8716,0;-3.1282,-3.9251,0;-4.8379,-3.63,0;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;-4.0182,1.6031,0;-2.7357,2.199,0;-3.4223,.3205,0;-1.4827,-4.521,0;-.4336,1.2149,0;-10.0648,-4.6465,0;-3.079,1.2598,0;-6.6561,-4.0295,0;-7.241,-5.6597,0;-12.0328,-5.0028,0;-1.5452,2.5432,0;2.8852,-.4982,0;;-3.8967,-3.2772,0;3.1557,-1.4645,0;-10.4025,-5.5878,0;-2.1398,.9165,0;-.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;.5928,1.3639,0;-2.878,-3.4922,0;-5.3379,-3.6327,0;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;-4.1899,1.1335,0;-3.8466,2.0727,0;-4.4878,1.7747,0;-3.2053,2.3706,0;-2.2661,2.0273,0;-2.564,2.6686,0;-2.9527,.1489,0;-3.8919,.4922,0;-3.5939,-.1491,0;-1.3125,-4.0509,0;-1.653,-4.9911,0;-.262,1.6845,0;-.6053,.7453,0;-9.8959,-4.1759,0;-6.7451,-3.5375,0;3.2425,-1.957,0;

Duplicates CHEMBL5198044

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198044.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198044.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198044.sdf

Formula	C₃₂H₄₉NO₉
MW	591.74
InChIKey	QLHKIJJJKYZJFB-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	42
Number_Rings	3
Number_Bonds	93
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.2
logP	4.0952
PSA	132.92
MR	158.239
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-376.36252
PM7_Total_Energy_ev	-7435.83171
PM7_Electronic_Energy_ev	-78568.13237
PM7_Dipole_Debye	5.70438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.263
PM7_LUMO_Energy_ev	-0.219
PM7_COSMO_Area_square_ang	583.44
PM7_COSMO_Volue_cubic_ang	783.89
PM7_Electron_Affinity_ev	0.219
PM7_Ionization_Energy_ev	9.263
PM7_Energy_Gap_ev	9.044
PM7_Global_Hardness_ev	4.522
PM7_Global_Softness_ev	0.22114108801415303
PM7_Chemical_Potential_ev	-4.741
PM7_Electronigativity_ev	4.741
PM7_Back_Donation_Energy_ev	-1.1305
PM7_Electrophilicity_ev	2.4853030738611235
OPENEYE_Name	~{tert}-butyl 2-[(3~{R},4~{R},5~{R},7~{S})-5-[(1~{E},3~{E})-5-[(2~{S},3~{S},5~{R},6~{R})-5-[[(~{Z},4~{S})-4-acetoxypent-2-enoyl]amino]-3,6-dimethyl-tetrahydropyran-2-yl]-3-methyl-penta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetate
SMILES	C(=CC1C(C2(CC(O1)CC(=O)OC(C)(C)C)CO2)O)C(=CCC3C(CC(C(O3)C)NC(=O)C=CC(C)OC(=O)C)C)C
Canonical_SMILES	O=C(OC(C)(C)C)C[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)O
InChI	1/C32H49NO9/c1-19(10-13-27-30(37)32(18-38-32)17-24(41-27)16-29(36)42-31(6,7)8)9-12-26-20(2)15-25(22(4)40-26)33-28(35)14-11-21(3)39-23(5)34/h9-11,13-14,20-22,24-27,30,37H,12,15-18H2,1-8H3,(H,33,35)/f/h33H
InChI_3D	1S/C32H49NO9/c1-19(10-13-27-30(37)32(18-38-32)17-24(41-27)16-29(36)42-31(6,7)8)9-12-26-20(2)15-25(22(4)40-26)33-28(35)14-11-21(3)39-23(5)34/h9-11,13-14,20-22,24-27,30,37H,12,15-18H2,1-8H3,(H,33,35)/b13-10+,14-11-,19-9+/t20-,21-,22+,24+,25+,26-,27+,30+,32+/m0/s1
AuxInfo	1/1/N:21,23,25,24,22,26,27,28,5,1,4,29,3,2,10,30,11,12,6,14,31,19,8,17,15,18,13,7,9,16,32,20,33,35,34,36,40,37,41,39,38,42/E:(6,7,8)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s1w5;s2;;;;;;s3;s10;s10;s13;s11;s14;s15;s11s12s16;s6;s8;s14;s19;;;;;s5s18;s9s17;s4s25;s26s27s28;s7s15;d7;d8;d9;s12s20;s13s17;s18s19;s16;s8s31;s9s32;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;s28;s29;s29;s30;s30;s31;s33;s40;/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;-1.3729,1.5582,0;-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;.5056,.8716,0;-3.1282,-3.9251,0;-4.8379,-3.63,0;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;-4.0182,1.6031,0;-2.7357,2.199,0;-3.4223,.3205,0;-1.4827,-4.521,0;-.4336,1.2149,0;-10.0648,-4.6465,0;-3.079,1.2598,0;-6.6561,-4.0295,0;-7.241,-5.6597,0;-12.0328,-5.0028,0;-1.5452,2.5432,0;2.8852,-.4982,0;;-3.8967,-3.2772,0;3.1557,-1.4645,0;-10.4025,-5.5878,0;-2.1398,.9165,0;-.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;.5928,1.3639,0;-2.878,-3.4922,0;-5.3379,-3.6327,0;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;-4.1899,1.1335,0;-3.8466,2.0727,0;-4.4878,1.7747,0;-3.2053,2.3706,0;-2.2661,2.0273,0;-2.564,2.6686,0;-2.9527,.1489,0;-3.8919,.4922,0;-3.5939,-.1491,0;-1.3125,-4.0509,0;-1.653,-4.9911,0;-.262,1.6845,0;-.6053,.7453,0;-9.8959,-4.1759,0;-6.7451,-3.5375,0;3.2425,-1.957,0;
Duplicates	CHEMBL5198044
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198044.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198044.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198044.sdf