CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198941 (2541893)

Formula C₃₃H₅₀N₂O₁₀

MW 634.77

InChIKey ZPKBORRTDRMIOU-JEFIKHKTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 45

Number_Rings 3

Number_Bonds 97

Rotat_Bonds 19

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 12

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.47

logP 3.3714

PSA 173.02

MR 166.496

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -416.21284

PM7_Total_Energy_ev -8054.0748

PM7_Electronic_Energy_ev -83418.61967

PM7_Dipole_Debye 4.23295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.385

PM7_LUMO_Energy_ev -0.348

PM7_COSMO_Area_square_ang 647.23

PM7_COSMO_Volue_cubic_ang 820.28

PM7_Electron_Affinity_ev 0.348

PM7_Ionization_Energy_ev 9.385

PM7_Energy_Gap_ev 9.037

PM7_Global_Hardness_ev 4.5185

PM7_Global_Softness_ev 0.22131238242779683

PM7_Chemical_Potential_ev -4.8665

PM7_Electronigativity_ev 4.8665

PM7_Back_Donation_Energy_ev -1.129625

PM7_Electrophilicity_ev 2.620650907380768

OPENEYE_Name 3-[[2-[(3~{R},4~{R},5~{R},7~{S})-5-[(1~{E},3~{E})-5-[(2~{S},3~{S},5~{R},6~{R})-3,6-dimethyl-5-[[(~{Z},4~{S})-4-(2-methylpropanoyloxy)pent-2-enoyl]amino]tetrahydropyran-2-yl]-3-methyl-penta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]propanoic acid

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

InChI 1/C33H50N2O10/c1-19(2)32(41)43-22(5)9-12-28(36)35-25-15-21(4)26(44-23(25)6)10-7-20(3)8-11-27-31(40)33(18-42-33)17-24(45-27)16-29(37)34-14-13-30(38)39/h7-9,11-12,19,21-27,31,40H,10,13-18H2,1-6H3,(H,34,37)(H,35,36)(H,38,39)/f/h34-35,38H

InChI_3D 1S/C33H50N2O10/c1-19(2)32(41)43-22(5)9-12-28(36)35-25-15-21(4)26(44-23(25)6)10-7-20(3)8-11-27-31(40)33(18-42-33)17-24(45-27)16-29(37)34-14-13-30(38)39/h7-9,11-12,19,21-27,31,40H,10,13-18H2,1-6H3,(H,34,37)(H,35,36)(H,38,39)/b11-8+,12-9-,20-7+/t21-,22-,23+,24+,25+,26-,27+,31+,33+/m0/s1

AuxInfo 1/1/N:26,27,22,23,25,24,5,1,4,28,3,2,30,31,11,29,12,13,33,6,15,32,20,18,16,19,14,7,8,9,17,10,21,35,34,36,37,38,43,44,39,40,45,42,41/E:(1,2)(38,39)/F:26,27,22,23,25,24,5,1,4,28,3,2,30,31,11,29,12,13,33,6,15,32,20,18,16,19,14,7,8,9,17,10,21,35,34,36,37,43,38,44,39,40,45,42,41/E:(1,2)/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s1w5;s2;;;;;;;s3;s11;s11;s14;s12;s15;s16;s12s13s17;s6;s15;s20;;;;s5s19;s8s18;s9;s30;s4s25;s10s26s27;s7s16;s8s31;d7;d8;d9;d10;s13s21;s14s18;s19s20;s9;s17;s10s32;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s43;s44;/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;-5.6619,2.2038,0;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;3.5016,-2.872,0;-1.138,1.4724,0;-4.7226,1.8605,0;-3.7834,1.5172,0;9.913,.8184,0;8.9728,3.2914,0;7.6124,-1.1069,0;-2.8442,1.1739,0;8.724,-2.4352,0;-2.2496,2.8007,0;-5.8342,3.1889,0;10.5996,2.6969,0;2.8852,-.4982,0;;5.3381,-.8717,0;-6.4288,1.5621,0;3.1557,-1.4645,0;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;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;3.1796,-2.4895,0;3.8236,-3.2545,0;-.9664,1.942,0;-1.3097,1.0028,0;-4.551,2.3302,0;-4.8943,1.3909,0;-3.6118,1.9869,0;-3.9551,1.0476,0;10.2339,.4349,0;8.6519,3.6749,0;7.5262,-.6144,0;-2.758,.6814,0;-6.8984,1.7338,0;3.5387,-1.1432,0;

Duplicates CHEMBL5198941

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198941.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198941.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198941.sdf

Formula	C₃₃H₅₀N₂O₁₀
MW	634.77
InChIKey	ZPKBORRTDRMIOU-JEFIKHKTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	45
Number_Rings	3
Number_Bonds	97
Rotat_Bonds	19
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	12
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.47
logP	3.3714
PSA	173.02
MR	166.496
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-416.21284
PM7_Total_Energy_ev	-8054.0748
PM7_Electronic_Energy_ev	-83418.61967
PM7_Dipole_Debye	4.23295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.385
PM7_LUMO_Energy_ev	-0.348
PM7_COSMO_Area_square_ang	647.23
PM7_COSMO_Volue_cubic_ang	820.28
PM7_Electron_Affinity_ev	0.348
PM7_Ionization_Energy_ev	9.385
PM7_Energy_Gap_ev	9.037
PM7_Global_Hardness_ev	4.5185
PM7_Global_Softness_ev	0.22131238242779683
PM7_Chemical_Potential_ev	-4.8665
PM7_Electronigativity_ev	4.8665
PM7_Back_Donation_Energy_ev	-1.129625
PM7_Electrophilicity_ev	2.620650907380768
OPENEYE_Name	3-[[2-[(3~{R},4~{R},5~{R},7~{S})-5-[(1~{E},3~{E})-5-[(2~{S},3~{S},5~{R},6~{R})-3,6-dimethyl-5-[[(~{Z},4~{S})-4-(2-methylpropanoyloxy)pent-2-enoyl]amino]tetrahydropyran-2-yl]-3-methyl-penta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]propanoic acid
SMILES	C(=CC1C(C2(CC(O1)CC(=O)NCCC(=O)O)CO2)O)C(=CCC3C(CC(C(O3)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)NCCC(=O)O
InChI	1/C33H50N2O10/c1-19(2)32(41)43-22(5)9-12-28(36)35-25-15-21(4)26(44-23(25)6)10-7-20(3)8-11-27-31(40)33(18-42-33)17-24(45-27)16-29(37)34-14-13-30(38)39/h7-9,11-12,19,21-27,31,40H,10,13-18H2,1-6H3,(H,34,37)(H,35,36)(H,38,39)/f/h34-35,38H
InChI_3D	1S/C33H50N2O10/c1-19(2)32(41)43-22(5)9-12-28(36)35-25-15-21(4)26(44-23(25)6)10-7-20(3)8-11-27-31(40)33(18-42-33)17-24(45-27)16-29(37)34-14-13-30(38)39/h7-9,11-12,19,21-27,31,40H,10,13-18H2,1-6H3,(H,34,37)(H,35,36)(H,38,39)/b11-8+,12-9-,20-7+/t21-,22-,23+,24+,25+,26-,27+,31+,33+/m0/s1
AuxInfo	1/1/N:26,27,22,23,25,24,5,1,4,28,3,2,30,31,11,29,12,13,33,6,15,32,20,18,16,19,14,7,8,9,17,10,21,35,34,36,37,38,43,44,39,40,45,42,41/E:(1,2)(38,39)/F:26,27,22,23,25,24,5,1,4,28,3,2,30,31,11,29,12,13,33,6,15,32,20,18,16,19,14,7,8,9,17,10,21,35,34,36,37,43,38,44,39,40,45,42,41/E:(1,2)/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s1w5;s2;;;;;;;s3;s11;s11;s14;s12;s15;s16;s12s13s17;s6;s15;s20;;;;s5s19;s8s18;s9;s30;s4s25;s10s26s27;s7s16;s8s31;d7;d8;d9;d10;s13s21;s14s18;s19s20;s9;s17;s10s32;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s43;s44;/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;-5.6619,2.2038,0;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;3.5016,-2.872,0;-1.138,1.4724,0;-4.7226,1.8605,0;-3.7834,1.5172,0;9.913,.8184,0;8.9728,3.2914,0;7.6124,-1.1069,0;-2.8442,1.1739,0;8.724,-2.4352,0;-2.2496,2.8007,0;-5.8342,3.1889,0;10.5996,2.6969,0;2.8852,-.4982,0;;5.3381,-.8717,0;-6.4288,1.5621,0;3.1557,-1.4645,0;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;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;3.1796,-2.4895,0;3.8236,-3.2545,0;-.9664,1.942,0;-1.3097,1.0028,0;-4.551,2.3302,0;-4.8943,1.3909,0;-3.6118,1.9869,0;-3.9551,1.0476,0;10.2339,.4349,0;8.6519,3.6749,0;7.5262,-.6144,0;-2.758,.6814,0;-6.8984,1.7338,0;3.5387,-1.1432,0;
Duplicates	CHEMBL5198941
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198941.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198941.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198941.sdf