CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190261 (2532447)

Formula C₃₁H₂₉N₃O₉

MW 587.58

InChIKey NWSMWJDCTBWMNR-WBLKQFCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 12

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.04

logP 3.872

PSA 167.03

MR 153.406

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -290.59806

PM7_Total_Energy_ev -7415.70689

PM7_Electronic_Energy_ev -73383.74093

PM7_Dipole_Debye 8.77727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.918

PM7_LUMO_Energy_ev -1.365

PM7_COSMO_Area_square_ang 540.51

PM7_COSMO_Volue_cubic_ang 666.12

PM7_Electron_Affinity_ev 1.365

PM7_Ionization_Energy_ev 8.918

PM7_Energy_Gap_ev 7.553

PM7_Global_Hardness_ev 3.7765

PM7_Global_Softness_ev 0.26479544551833706

PM7_Chemical_Potential_ev -5.1415

PM7_Electronigativity_ev 5.1415

PM7_Back_Donation_Energy_ev -0.944125

PM7_Electrophilicity_ev 3.499936746987952

OPENEYE_Name 4-[[2-[[(5~{R})-5-ethyl-18-isopropyl-6,10-dioxo-7,19-dioxa-11,17-diazahexacyclo[11.11.0.0^{2,11}.0^{4,9}.0^{15,23}.0^{16,20}]tetracosa-1(13),2,4(9),14,16(20),17,21,23-octaen-5-yl]oxy]-2-oxo-ethyl]amino]-4-oxo-butanoic acid

SMILES c1cc2c(c3c1cc-4c(c3)Cn5c4cc6c(c5=O)COC(=O)C6(CC)OC(=O)CNC(=O)CCC(=O)O)nc(o2)C(C)C

Canonical_SMILES CC[C@]1(OC(=O)CNC(=O)CCC(=O)O)C(=O)OCc2c1cc1c3cc4ccc5c(c4cc3Cn1c2=O)nc(o5)C(C)C

InChI 1/C31H29N3O9/c1-4-31(43-26(38)12-32-24(35)7-8-25(36)37)21-11-22-18-9-16-5-6-23-27(33-28(42-23)15(2)3)19(16)10-17(18)13-34(22)29(39)20(21)14-41-30(31)40/h5-6,9-11,15H,4,7-8,12-14H2,1-3H3,(H,32,35)(H,36,37)/f/h32,36H

InChI_3D 1S/C31H29N3O9/c1-4-31(43-26(38)12-32-24(35)7-8-25(36)37)21-11-22-18-9-16-5-6-23-27(33-28(42-23)15(2)3)19(16)10-17(18)13-34(22)29(39)20(21)14-41-30(31)40/h5-6,9-11,15H,4,7-8,12-14H2,1-3H3,(H,32,35)(H,36,37)/t31-/m1/s1

AuxInfo 1/1/N:24,25,26,30,1,2,27,28,3,4,12,29,21,22,31,5,8,7,6,15,14,13,10,18,19,20,9,11,16,17,23,34,32,33,37,38,42,39,35,36,41,40,43/E:(2,3)(36,37)/F:24,25,26,30,1,2,27,28,3,4,12,29,21,22,31,5,8,7,6,15,14,13,10,18,19,20,9,11,16,17,23,34,32,33,37,42,38,39,35,36,41,40,43/E:(2,3)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;d4s5;s3;s4d7;s6;s2d9;;;s7d12;s12;d14;s15;;;;;s8;s15;s14s17;;;;s18;s19s27;s20;s23s24;s11s25s26;s9d11;s13s16s21;s18s29;d16;d17;d18;d19;d20;s10s11;s17s22;s19;s20s23;s1;s2;s3;s4;s12;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s34;s42;/rC:;-.5,-.866,0;1.5,.866,0;2.5,-.866,0;1,0,0;1.5,-.866,0;2.5,.866,0;3,0,0;1,-1.7321,0;0,-1.7321,0;.5,-3.2709,0;3.0646,2.6037,0;3.1691,1.6092,0;3.8736,3.1915,0;4.7872,2.7847,0;4.8917,1.7902,0;4.5781,4.7738,0;3.2436,9.2146,0;1.9285,11.9109,0;3.5611,6.5879,0;3.9781,.2079,0;5.5962,3.3725,0;3.7691,4.186,0;1.8466,3.6347,0;1.5,-4.2709,0;-.5,-4.2709,0;2.8052,10.1133,0;2.3669,11.0121,0;3.1228,7.4867,0;2.8078,3.9104,0;.5,-4.2709,0;1.309,-2.6831,0;4.0827,1.2024,0;2.6844,8.3855,0;5.8052,1.3835,0;4.4736,5.7683,0;4.2412,9.1448,0;.9309,11.9807,0;4.5587,6.5182,0;-.309,-2.6831,0;5.4917,4.367,0;2.4877,12.74,0;3.0019,5.7589,0;-.25,.433,0;-1,-.866,0;1.25,1.299,0;2.75,-1.299,0;2.6078,2.8071,0;4.4781,.2079,0;4.0304,-.2894,0;6.0768,3.5103,0;5.8154,2.9231,0;1.9844,3.1541,0;1.7088,4.1154,0;1.3659,3.4969,0;1.5,-3.7709,0;1.5,-4.7709,0;2,-4.2709,0;-.5,-4.7709,0;-.5,-3.7709,0;-1,-4.2709,0;3.2546,10.3325,0;2.3558,9.8942,0;1.9175,10.793,0;2.8162,11.2313,0;3.5722,7.7059,0;2.6734,7.2675,0;2.9456,3.4297,0;2.67,4.391,0;.5,-4.7709,0;2.1856,8.4204,0;2.2685,13.1894,0;

Duplicates CHEMBL5190261

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190261.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190261.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190261.sdf

Formula	C₃₁H₂₉N₃O₉
MW	587.58
InChIKey	NWSMWJDCTBWMNR-WBLKQFCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	12
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.04
logP	3.872
PSA	167.03
MR	153.406
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-290.59806
PM7_Total_Energy_ev	-7415.70689
PM7_Electronic_Energy_ev	-73383.74093
PM7_Dipole_Debye	8.77727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.918
PM7_LUMO_Energy_ev	-1.365
PM7_COSMO_Area_square_ang	540.51
PM7_COSMO_Volue_cubic_ang	666.12
PM7_Electron_Affinity_ev	1.365
PM7_Ionization_Energy_ev	8.918
PM7_Energy_Gap_ev	7.553
PM7_Global_Hardness_ev	3.7765
PM7_Global_Softness_ev	0.26479544551833706
PM7_Chemical_Potential_ev	-5.1415
PM7_Electronigativity_ev	5.1415
PM7_Back_Donation_Energy_ev	-0.944125
PM7_Electrophilicity_ev	3.499936746987952
OPENEYE_Name	4-[[2-[[(5~{R})-5-ethyl-18-isopropyl-6,10-dioxo-7,19-dioxa-11,17-diazahexacyclo[11.11.0.0^{2,11}.0^{4,9}.0^{15,23}.0^{16,20}]tetracosa-1(13),2,4(9),14,16(20),17,21,23-octaen-5-yl]oxy]-2-oxo-ethyl]amino]-4-oxo-butanoic acid
SMILES	c1cc2c(c3c1cc-4c(c3)Cn5c4cc6c(c5=O)COC(=O)C6(CC)OC(=O)CNC(=O)CCC(=O)O)nc(o2)C(C)C
Canonical_SMILES	CC[C@]1(OC(=O)CNC(=O)CCC(=O)O)C(=O)OCc2c1cc1c3cc4ccc5c(c4cc3Cn1c2=O)nc(o5)C(C)C
InChI	1/C31H29N3O9/c1-4-31(43-26(38)12-32-24(35)7-8-25(36)37)21-11-22-18-9-16-5-6-23-27(33-28(42-23)15(2)3)19(16)10-17(18)13-34(22)29(39)20(21)14-41-30(31)40/h5-6,9-11,15H,4,7-8,12-14H2,1-3H3,(H,32,35)(H,36,37)/f/h32,36H
InChI_3D	1S/C31H29N3O9/c1-4-31(43-26(38)12-32-24(35)7-8-25(36)37)21-11-22-18-9-16-5-6-23-27(33-28(42-23)15(2)3)19(16)10-17(18)13-34(22)29(39)20(21)14-41-30(31)40/h5-6,9-11,15H,4,7-8,12-14H2,1-3H3,(H,32,35)(H,36,37)/t31-/m1/s1
AuxInfo	1/1/N:24,25,26,30,1,2,27,28,3,4,12,29,21,22,31,5,8,7,6,15,14,13,10,18,19,20,9,11,16,17,23,34,32,33,37,38,42,39,35,36,41,40,43/E:(2,3)(36,37)/F:24,25,26,30,1,2,27,28,3,4,12,29,21,22,31,5,8,7,6,15,14,13,10,18,19,20,9,11,16,17,23,34,32,33,37,42,38,39,35,36,41,40,43/E:(2,3)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;d4s5;s3;s4d7;s6;s2d9;;;s7d12;s12;d14;s15;;;;;s8;s15;s14s17;;;;s18;s19s27;s20;s23s24;s11s25s26;s9d11;s13s16s21;s18s29;d16;d17;d18;d19;d20;s10s11;s17s22;s19;s20s23;s1;s2;s3;s4;s12;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s34;s42;/rC:;-.5,-.866,0;1.5,.866,0;2.5,-.866,0;1,0,0;1.5,-.866,0;2.5,.866,0;3,0,0;1,-1.7321,0;0,-1.7321,0;.5,-3.2709,0;3.0646,2.6037,0;3.1691,1.6092,0;3.8736,3.1915,0;4.7872,2.7847,0;4.8917,1.7902,0;4.5781,4.7738,0;3.2436,9.2146,0;1.9285,11.9109,0;3.5611,6.5879,0;3.9781,.2079,0;5.5962,3.3725,0;3.7691,4.186,0;1.8466,3.6347,0;1.5,-4.2709,0;-.5,-4.2709,0;2.8052,10.1133,0;2.3669,11.0121,0;3.1228,7.4867,0;2.8078,3.9104,0;.5,-4.2709,0;1.309,-2.6831,0;4.0827,1.2024,0;2.6844,8.3855,0;5.8052,1.3835,0;4.4736,5.7683,0;4.2412,9.1448,0;.9309,11.9807,0;4.5587,6.5182,0;-.309,-2.6831,0;5.4917,4.367,0;2.4877,12.74,0;3.0019,5.7589,0;-.25,.433,0;-1,-.866,0;1.25,1.299,0;2.75,-1.299,0;2.6078,2.8071,0;4.4781,.2079,0;4.0304,-.2894,0;6.0768,3.5103,0;5.8154,2.9231,0;1.9844,3.1541,0;1.7088,4.1154,0;1.3659,3.4969,0;1.5,-3.7709,0;1.5,-4.7709,0;2,-4.2709,0;-.5,-4.7709,0;-.5,-3.7709,0;-1,-4.2709,0;3.2546,10.3325,0;2.3558,9.8942,0;1.9175,10.793,0;2.8162,11.2313,0;3.5722,7.7059,0;2.6734,7.2675,0;2.9456,3.4297,0;2.67,4.391,0;.5,-4.7709,0;2.1856,8.4204,0;2.2685,13.1894,0;
Duplicates	CHEMBL5190261
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190261.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190261.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190261.sdf