CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199708 (2542696)

Formula C₃₃H₄₉NO₉

MW 603.75

InChIKey FVIISXRQJKQRGO-ZYMSVLFVNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 95

Rotat_Bonds 16

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 3.22

logP 4.0952

PSA 132.92

MR 160.894

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -335.41148

PM7_Total_Energy_ev -7557.15374

PM7_Electronic_Energy_ev -80181.25711

PM7_Dipole_Debye 3.90314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.245

PM7_LUMO_Energy_ev -0.216

PM7_COSMO_Area_square_ang 596.11

PM7_COSMO_Volue_cubic_ang 798.84

PM7_Electron_Affinity_ev 0.216

PM7_Ionization_Energy_ev 9.245

PM7_Energy_Gap_ev 9.029

PM7_Global_Hardness_ev 4.5145

PM7_Global_Softness_ev 0.22150847269908075

PM7_Chemical_Potential_ev -4.7305

PM7_Electronigativity_ev 4.7305

PM7_Back_Donation_Energy_ev -1.128625

PM7_Electrophilicity_ev 2.4784173496511244

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-[2-(cyclopropoxy)-2-oxo-ethyl]-4-hydroxy-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] 2-methylpropanoate

SMILES C(=CC1C(C2(CC(O1)CC(=O)OC3CC3)CO2)O)C(=CCC4C(CC(C(O4)C)NC(=O)C=CC(C)OC(=O)C(C)C)C)C

Canonical_SMILES O=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)/C)[C@H]([C@@]2(C1)CO2)O)OC1CC1

InChI 1/C33H49NO9/c1-19(2)32(38)40-22(5)9-14-29(35)34-26-15-21(4)27(41-23(26)6)12-7-20(3)8-13-28-31(37)33(18-39-33)17-25(42-28)16-30(36)43-24-10-11-24/h7-9,13-14,19,21-28,31,37H,10-12,15-18H2,1-6H3,(H,34,35)/f/h34H

InChI_3D 1S/C33H49NO9/c1-19(2)32(38)40-22(5)9-14-29(35)34-26-15-21(4)27(41-23(26)6)12-7-20(3)8-13-28-31(37)33(18-39-33)17-25(42-28)16-30(36)43-24-10-11-24/h7-9,13-14,19,21-28,31,37H,10-12,15-18H2,1-6H3,(H,34,35)/b13-8+,14-9-,20-7+/t21-,22-,23+,25+,26+,27-,28+,31+,33+/m0/s1

AuxInfo 1/1/N:28,29,24,25,27,26,5,1,4,10,11,30,3,2,12,31,13,14,33,6,16,32,22,18,20,17,21,15,7,8,19,9,23,34,35,36,41,37,38,43,40,39,42/E:(1,2)(10,11)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s1w5;s2;;;;s10;;;;s3;s12;s12;s10s11;s15;s13;s16;s17;s13s14s19;s6;s16;s22;;;;s5s21;s8s20;s4s27;s9s28s29;s7s17;d7;d8;d9;s14s23;s15s20;s21s22;s19;s8s18;s9s32;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s33;s34;s41;/rC:1.6211,-2.191,0;9.3185,-.8084,0;.6808,-1.8505,0;9.1462,.1766,0;2.7366,-3.5161,0;1.7963,-3.1756,0;8.5516,-1.4502,0;-2.0773,1.8157,0;9.6145,2.5245,0;-4.2862,.6506,0;-4.7853,1.5172,0;6.3427,-2.6131,0;1.5112,.8716,0;2.8796,.5079,0;.5056,-.866,0;5.3426,-2.6157,0;6.8455,-1.7487,0;-3.7834,1.5172,0;1.5112,-.866,0;.5056,.8716,0;4.8403,-1.745,0;6.3432,-.878,0;2.0112,0,0;1.0313,-3.8196,0;5.6492,-4.3386,0;6.0467,.8467,0;10.6799,1.4602,0;8.2059,2.6496,0;9.7396,3.9332,0;3.5016,-2.872,0;-1.138,1.4724,0;9.913,.8184,0;8.9728,3.2914,0;7.6124,-1.1069,0;8.724,-2.4352,0;-2.2496,2.8007,0;10.5996,2.6969,0;2.8852,-.4982,0;;5.3381,-.8717,0;3.1557,-1.4645,0;-2.8442,1.1739,0;9.2713,1.5853,0;2.0036,-1.869,0;9.7881,-.98,0;.2983,-2.1725,0;8.6765,.3482,0;2.8242,-4.0083,0;-4.6696,.3298,0;-3.9037,.3286,0;-4.872,2.0096,0;-5.2553,1.3464,0;6.8123,-2.7848,0;6.2561,-3.1056,0;1.4248,1.3641,0;1.9814,1.0417,0;2.706,.9768,0;3.3715,.5975,0;.0363,-1.0385,0;4.8729,-2.787,0;7.2278,-2.071,0;-3.6963,2.0096,0;1.4244,-1.3584,0;.5928,1.3639,0;4.4562,-1.425,0;6.8134,-.7081,0;1.3533,-4.2021,0;.7093,-3.4371,0;.6488,-4.1416,0;5.157,-4.4262,0;6.1415,-4.251,0;5.7368,-4.8309,0;5.5539,.762,0;6.5395,.9314,0;5.962,1.3395,0;10.3591,1.8436,0;11.0008,1.0767,0;11.0634,1.7811,0;8.5268,2.2662,0;7.885,3.0331,0;7.8224,2.3288,0;9.4188,4.3166,0;10.0605,3.5497,0;10.1231,4.2541,0;3.1796,-2.4895,0;3.8236,-3.2545,0;-.9664,1.942,0;-1.3097,1.0028,0;10.2339,.4349,0;8.6519,3.6749,0;7.5262,-.6144,0;3.5387,-1.1432,0;

Duplicates CHEMBL5199708

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199708.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199708.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199708.sdf

Formula	C₃₃H₄₉NO₉
MW	603.75
InChIKey	FVIISXRQJKQRGO-ZYMSVLFVNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	95
Rotat_Bonds	16
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	3.22
logP	4.0952
PSA	132.92
MR	160.894
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-335.41148
PM7_Total_Energy_ev	-7557.15374
PM7_Electronic_Energy_ev	-80181.25711
PM7_Dipole_Debye	3.90314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.245
PM7_LUMO_Energy_ev	-0.216
PM7_COSMO_Area_square_ang	596.11
PM7_COSMO_Volue_cubic_ang	798.84
PM7_Electron_Affinity_ev	0.216
PM7_Ionization_Energy_ev	9.245
PM7_Energy_Gap_ev	9.029
PM7_Global_Hardness_ev	4.5145
PM7_Global_Softness_ev	0.22150847269908075
PM7_Chemical_Potential_ev	-4.7305
PM7_Electronigativity_ev	4.7305
PM7_Back_Donation_Energy_ev	-1.128625
PM7_Electrophilicity_ev	2.4784173496511244
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-[2-(cyclopropoxy)-2-oxo-ethyl]-4-hydroxy-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] 2-methylpropanoate
SMILES	C(=CC1C(C2(CC(O1)CC(=O)OC3CC3)CO2)O)C(=CCC4C(CC(C(O4)C)NC(=O)C=CC(C)OC(=O)C(C)C)C)C
Canonical_SMILES	O=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)/C)[C@H]([C@@]2(C1)CO2)O)OC1CC1
InChI	1/C33H49NO9/c1-19(2)32(38)40-22(5)9-14-29(35)34-26-15-21(4)27(41-23(26)6)12-7-20(3)8-13-28-31(37)33(18-39-33)17-25(42-28)16-30(36)43-24-10-11-24/h7-9,13-14,19,21-28,31,37H,10-12,15-18H2,1-6H3,(H,34,35)/f/h34H
InChI_3D	1S/C33H49NO9/c1-19(2)32(38)40-22(5)9-14-29(35)34-26-15-21(4)27(41-23(26)6)12-7-20(3)8-13-28-31(37)33(18-39-33)17-25(42-28)16-30(36)43-24-10-11-24/h7-9,13-14,19,21-28,31,37H,10-12,15-18H2,1-6H3,(H,34,35)/b13-8+,14-9-,20-7+/t21-,22-,23+,25+,26+,27-,28+,31+,33+/m0/s1
AuxInfo	1/1/N:28,29,24,25,27,26,5,1,4,10,11,30,3,2,12,31,13,14,33,6,16,32,22,18,20,17,21,15,7,8,19,9,23,34,35,36,41,37,38,43,40,39,42/E:(1,2)(10,11)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s1w5;s2;;;;s10;;;;s3;s12;s12;s10s11;s15;s13;s16;s17;s13s14s19;s6;s16;s22;;;;s5s21;s8s20;s4s27;s9s28s29;s7s17;d7;d8;d9;s14s23;s15s20;s21s22;s19;s8s18;s9s32;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s33;s34;s41;/rC:1.6211,-2.191,0;9.3185,-.8084,0;.6808,-1.8505,0;9.1462,.1766,0;2.7366,-3.5161,0;1.7963,-3.1756,0;8.5516,-1.4502,0;-2.0773,1.8157,0;9.6145,2.5245,0;-4.2862,.6506,0;-4.7853,1.5172,0;6.3427,-2.6131,0;1.5112,.8716,0;2.8796,.5079,0;.5056,-.866,0;5.3426,-2.6157,0;6.8455,-1.7487,0;-3.7834,1.5172,0;1.5112,-.866,0;.5056,.8716,0;4.8403,-1.745,0;6.3432,-.878,0;2.0112,0,0;1.0313,-3.8196,0;5.6492,-4.3386,0;6.0467,.8467,0;10.6799,1.4602,0;8.2059,2.6496,0;9.7396,3.9332,0;3.5016,-2.872,0;-1.138,1.4724,0;9.913,.8184,0;8.9728,3.2914,0;7.6124,-1.1069,0;8.724,-2.4352,0;-2.2496,2.8007,0;10.5996,2.6969,0;2.8852,-.4982,0;;5.3381,-.8717,0;3.1557,-1.4645,0;-2.8442,1.1739,0;9.2713,1.5853,0;2.0036,-1.869,0;9.7881,-.98,0;.2983,-2.1725,0;8.6765,.3482,0;2.8242,-4.0083,0;-4.6696,.3298,0;-3.9037,.3286,0;-4.872,2.0096,0;-5.2553,1.3464,0;6.8123,-2.7848,0;6.2561,-3.1056,0;1.4248,1.3641,0;1.9814,1.0417,0;2.706,.9768,0;3.3715,.5975,0;.0363,-1.0385,0;4.8729,-2.787,0;7.2278,-2.071,0;-3.6963,2.0096,0;1.4244,-1.3584,0;.5928,1.3639,0;4.4562,-1.425,0;6.8134,-.7081,0;1.3533,-4.2021,0;.7093,-3.4371,0;.6488,-4.1416,0;5.157,-4.4262,0;6.1415,-4.251,0;5.7368,-4.8309,0;5.5539,.762,0;6.5395,.9314,0;5.962,1.3395,0;10.3591,1.8436,0;11.0008,1.0767,0;11.0634,1.7811,0;8.5268,2.2662,0;7.885,3.0331,0;7.8224,2.3288,0;9.4188,4.3166,0;10.0605,3.5497,0;10.1231,4.2541,0;3.1796,-2.4895,0;3.8236,-3.2545,0;-.9664,1.942,0;-1.3097,1.0028,0;10.2339,.4349,0;8.6519,3.6749,0;7.5262,-.6144,0;3.5387,-1.1432,0;
Duplicates	CHEMBL5199708
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199708.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199708.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199708.sdf