CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193826 (2536377)

Formula C₃₄H₅₃NO₉

MW 619.79

InChIKey NFPIGBQZCXDROF-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 44

Number_Rings 3

Number_Bonds 99

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 3.98

logP 4.7313

PSA 132.92

MR 167.853

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -386.63404

PM7_Total_Energy_ev -7735.72323

PM7_Electronic_Energy_ev -84557.05252

PM7_Dipole_Debye 5.82067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.257

PM7_LUMO_Energy_ev -0.213

PM7_COSMO_Area_square_ang 614.22

PM7_COSMO_Volue_cubic_ang 828.27

PM7_Electron_Affinity_ev 0.213

PM7_Ionization_Energy_ev 9.257

PM7_Energy_Gap_ev 9.044

PM7_Global_Hardness_ev 4.522

PM7_Global_Softness_ev 0.22114108801415303

PM7_Chemical_Potential_ev -4.735

PM7_Electronigativity_ev 4.735

PM7_Back_Donation_Energy_ev -1.1305

PM7_Electrophilicity_ev 2.4790164750110573

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-~{tert}-butoxy-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)OC(C)(C)C)CO2)O)C(=CCC3C(CC(C(O3)C)NC(=O)C=CC(C)OC(=O)C(C)C)C)C

Canonical_SMILES O=C(OC(C)(C)C)C[C@H]1O[C@H](/C=C/C(=CC[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

InChI 1/C34H53NO9/c1-20(2)32(39)41-23(5)12-15-29(36)35-26-16-22(4)27(42-24(26)6)13-10-21(3)11-14-28-31(38)34(19-40-34)18-25(43-28)17-30(37)44-33(7,8)9/h10-12,14-15,20,22-28,31,38H,13,16-19H2,1-9H3,(H,35,36)/f/h35H

InChI_3D 1S/C34H53NO9/c1-20(2)32(39)41-23(5)12-15-29(36)35-26-16-22(4)27(42-24(26)6)13-10-21(3)11-14-28-31(38)34(19-40-34)18-25(43-28)17-30(37)44-33(7,8)9/h10-12,14-15,20,22-28,31,38H,13,16-19H2,1-9H3,(H,35,36)/b14-11+,15-12-,21-10+/t22-,23-,24+,25+,26+,27-,28+,31+,34+/m0/s1

AuxInfo 1/1/N:25,26,21,22,24,23,27,28,29,5,1,4,30,3,2,10,31,11,12,33,6,14,32,19,17,15,18,13,7,8,16,9,34,20,35,36,37,42,38,39,43,41,40,44/E:(1,2)(7,8,9)/F:m/E:m/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s1w5;s2;;;;;;s3;s10;s10;s13;s11;s14;s15;s11s12s16;s6;s14;s19;;;;;;;s5s18;s8s17;s4s24;s9s25s26;s27s28s29;s7s15;d7;d8;d9;s12s20;s13s17;s18s19;s16;s9s32;s8s34;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;s29;s30;s30;s31;s31;s32;s33;s35;s42;/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;-1.3729,1.5582,0;9.6145,2.5245,0;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;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;-4.0182,1.6031,0;-2.7357,2.199,0;-3.4223,.3205,0;3.5016,-2.872,0;-.4336,1.2149,0;9.913,.8184,0;8.9728,3.2914,0;-3.079,1.2598,0;7.6124,-1.1069,0;8.724,-2.4352,0;-1.5452,2.5432,0;10.5996,2.6969,0;2.8852,-.4982,0;;5.3381,-.8717,0;3.1557,-1.4645,0;9.2713,1.5853,0;-2.1398,.9165,0;2.0036,-1.869,0;9.7881,-.98,0;.2983,-2.1725,0;8.6765,.3482,0;2.8242,-4.0083,0;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;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;-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;3.1796,-2.4895,0;3.8236,-3.2545,0;-.262,1.6845,0;-.6053,.7453,0;10.2339,.4349,0;8.6519,3.6749,0;7.5262,-.6144,0;3.5387,-1.1432,0;

Duplicates CHEMBL5193826

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193826.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193826.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193826.sdf

Formula	C₃₄H₅₃NO₉
MW	619.79
InChIKey	NFPIGBQZCXDROF-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	44
Number_Rings	3
Number_Bonds	99
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	3.98
logP	4.7313
PSA	132.92
MR	167.853
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-386.63404
PM7_Total_Energy_ev	-7735.72323
PM7_Electronic_Energy_ev	-84557.05252
PM7_Dipole_Debye	5.82067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.257
PM7_LUMO_Energy_ev	-0.213
PM7_COSMO_Area_square_ang	614.22
PM7_COSMO_Volue_cubic_ang	828.27
PM7_Electron_Affinity_ev	0.213
PM7_Ionization_Energy_ev	9.257
PM7_Energy_Gap_ev	9.044
PM7_Global_Hardness_ev	4.522
PM7_Global_Softness_ev	0.22114108801415303
PM7_Chemical_Potential_ev	-4.735
PM7_Electronigativity_ev	4.735
PM7_Back_Donation_Energy_ev	-1.1305
PM7_Electrophilicity_ev	2.4790164750110573
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-~{tert}-butoxy-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)OC(C)(C)C)CO2)O)C(=CCC3C(CC(C(O3)C)NC(=O)C=CC(C)OC(=O)C(C)C)C)C
Canonical_SMILES	O=C(OC(C)(C)C)C[C@H]1O[C@H](/C=C/C(=CC[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
InChI	1/C34H53NO9/c1-20(2)32(39)41-23(5)12-15-29(36)35-26-16-22(4)27(42-24(26)6)13-10-21(3)11-14-28-31(38)34(19-40-34)18-25(43-28)17-30(37)44-33(7,8)9/h10-12,14-15,20,22-28,31,38H,13,16-19H2,1-9H3,(H,35,36)/f/h35H
InChI_3D	1S/C34H53NO9/c1-20(2)32(39)41-23(5)12-15-29(36)35-26-16-22(4)27(42-24(26)6)13-10-21(3)11-14-28-31(38)34(19-40-34)18-25(43-28)17-30(37)44-33(7,8)9/h10-12,14-15,20,22-28,31,38H,13,16-19H2,1-9H3,(H,35,36)/b14-11+,15-12-,21-10+/t22-,23-,24+,25+,26+,27-,28+,31+,34+/m0/s1
AuxInfo	1/1/N:25,26,21,22,24,23,27,28,29,5,1,4,30,3,2,10,31,11,12,33,6,14,32,19,17,15,18,13,7,8,16,9,34,20,35,36,37,42,38,39,43,41,40,44/E:(1,2)(7,8,9)/F:m/E:m/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s1w5;s2;;;;;;s3;s10;s10;s13;s11;s14;s15;s11s12s16;s6;s14;s19;;;;;;;s5s18;s8s17;s4s24;s9s25s26;s27s28s29;s7s15;d7;d8;d9;s12s20;s13s17;s18s19;s16;s9s32;s8s34;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;s29;s30;s30;s31;s31;s32;s33;s35;s42;/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;-1.3729,1.5582,0;9.6145,2.5245,0;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;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;-4.0182,1.6031,0;-2.7357,2.199,0;-3.4223,.3205,0;3.5016,-2.872,0;-.4336,1.2149,0;9.913,.8184,0;8.9728,3.2914,0;-3.079,1.2598,0;7.6124,-1.1069,0;8.724,-2.4352,0;-1.5452,2.5432,0;10.5996,2.6969,0;2.8852,-.4982,0;;5.3381,-.8717,0;3.1557,-1.4645,0;9.2713,1.5853,0;-2.1398,.9165,0;2.0036,-1.869,0;9.7881,-.98,0;.2983,-2.1725,0;8.6765,.3482,0;2.8242,-4.0083,0;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;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;-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;3.1796,-2.4895,0;3.8236,-3.2545,0;-.262,1.6845,0;-.6053,.7453,0;10.2339,.4349,0;8.6519,3.6749,0;7.5262,-.6144,0;3.5387,-1.1432,0;
Duplicates	CHEMBL5193826
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193826.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193826.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193826.sdf