CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188654 (2530642)

Formula C₃₃H₃₈N₄O₁₀

MW 650.68

InChIKey YEKRGYLFFJLYMY-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 89

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 14

HB_Donor 1

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -0.77

logP 1.47998

PSA 181.64

MR 170.419

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -295.52991

PM7_Total_Energy_ev -8261.48502

PM7_Electronic_Energy_ev -99584.49391

PM7_Dipole_Debye 4.9633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.463

PM7_LUMO_Energy_ev -2.033

PM7_COSMO_Area_square_ang 499.37

PM7_COSMO_Volue_cubic_ang 776.54

PM7_Electron_Affinity_ev 2.033

PM7_Ionization_Energy_ev 9.463

PM7_Energy_Gap_ev 7.43

PM7_Global_Hardness_ev 3.715

PM7_Global_Softness_ev 0.2691790040376851

PM7_Chemical_Potential_ev -5.748

PM7_Electronigativity_ev 5.748

PM7_Back_Donation_Energy_ev -0.92875

PM7_Electrophilicity_ev 4.446770390309556

OPENEYE_Name [(1~{R},2~{S},10~{R},11~{R},12~{R},13~{S},21~{S})-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl 2-(~{tert}-butoxycarbonylamino)acetate

SMILES C(#N)C1C2CC3=C(C(=O)C(=C(C3=O)C)OC)C(N2C)C4N1C(C5=C(C4)C(=O)C(=C(C5=O)OC)C)COC(=O)CNC(=O)OC(C)(C)C

Canonical_SMILES N#C[C@H]1[C@@H]2CC3=C([C@@H](N2C)[C@H]2N1[C@@H](COC(=O)CNC(=O)OC(C)(C)C)C1=C(C2)C(=O)C(=C(C1=O)OC)C)C(=O)C(=C(C3=O)C)OC

InChI 1/C33H38N4O10/c1-14-26(39)16-10-19-25-24-17(27(40)15(2)31(45-8)29(24)42)9-18(36(25)6)20(11-34)37(19)21(23(16)28(41)30(14)44-7)13-46-22(38)12-35-32(43)47-33(3,4)5/h18-21,25H,9-10,12-13H2,1-8H3,(H,35,43)/f/h35H

InChI_3D 1S/C33H38N4O10/c1-14-26(39)16-10-19-25-24-17(27(40)15(2)31(45-8)29(24)42)9-18(36(25)6)20(11-34)37(19)21(23(16)28(41)30(14)44-7)13-46-22(38)12-35-32(43)47-33(3,4)5/h18-21,25H,9-10,12-13H2,1-8H3,(H,35,43)/t18-,19-,20-,21-,25-/m0/s1

AuxInfo 1/1/N:24,23,25,26,27,28,30,29,16,17,1,31,32,7,6,3,2,21,22,18,20,14,5,4,19,11,10,13,12,9,8,15,33,34,37,36,35,42,39,38,41,40,43,45,44,46,47/E:(3,4,5)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;;;d6;d7;s2s6;s3s7;s4s8;s5s9;;;s2;s3;s1;s4;s5;s16s18;s17s19;s6;s7;;;;;;;s14;s20;s25s26s27;t1;s18s20s22;s19s21s28;s15s31;d10;d11;d12;d13;d14;d15;s8s29;s9s30;s14s32;s15s33;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s37;/rC:;2.0508,2.7057,0;5.2436,.3603,0;3.0356,2.5321,0;6.2436,.3603,0;2.3515,4.4115,0;6.7436,2.9584,0;3.3363,4.2378,0;6.2436,2.0924,0;1.7087,3.6454,0;6.2436,3.8244,0;3.6784,3.2981,0;6.7436,1.2264,0;7.2436,-3.1038,0;7.7436,-5.7018,0;1.408,1.9397,0;4.7436,1.2264,0;1.75,0,0;3.3776,1.5924,0;6.7436,-.5057,0;1.75,1,0;4.2436,2.0924,0;1.753,6.0559,0;7.7436,2.9584,0;10.2436,-6.5679,0;9.2436,-7.5679,0;9.2436,-5.5679,0;3.0768,-.1133,0;3.6371,5.9436,0;4.7436,2.9584,0;7.7436,-3.9698,0;7.2436,-1.3717,0;9.2436,-6.5679,0;-1,0,0;7.6096,-.0057,0;2.7348,.8264,0;8.2436,-4.8358,0;.7239,3.8191,0;5.2436,3.8244,0;4.6632,3.1245,0;7.7436,1.2264,0;6.2436,-3.1038,0;6.7436,-5.7018,0;3.9791,5.0039,0;5.2436,2.0924,0;7.7436,-2.2377,0;8.2436,-6.5679,0;.975,1.6897,0;1.0866,2.3227,0;4.3106,.9764,0;5.1766,1.4764,0;1.75,-.5,0;3.699,1.2094,0;6.3106,-.7557,0;1.2576,.9132,0;3.9936,2.5254,0;1.2832,5.8849,0;2.2228,6.2269,0;1.582,6.5258,0;7.7436,2.4584,0;7.7436,3.4584,0;8.2436,2.9584,0;10.2436,-6.0679,0;10.2436,-7.0679,0;10.7436,-6.5679,0;9.7436,-7.5679,0;8.7436,-7.5679,0;9.2436,-8.0679,0;8.7436,-5.5679,0;9.7436,-5.5679,0;9.2436,-5.0679,0;2.607,-.2844,0;3.2478,-.5832,0;3.5467,.0577,0;4.107,6.1146,0;3.4661,6.4134,0;3.1673,5.7726,0;5.1766,3.2084,0;4.3106,2.7084,0;4.4936,3.3914,0;7.3106,-4.2198,0;8.1766,-3.7198,0;6.8106,-1.6217,0;7.6766,-1.1217,0;8.7436,-4.8358,0;

Duplicates CHEMBL5188654

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188654.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188654.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188654.sdf

Formula	C₃₃H₃₈N₄O₁₀
MW	650.68
InChIKey	YEKRGYLFFJLYMY-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	89
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	14
HB_Donor	1
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-0.77
logP	1.47998
PSA	181.64
MR	170.419
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-295.52991
PM7_Total_Energy_ev	-8261.48502
PM7_Electronic_Energy_ev	-99584.49391
PM7_Dipole_Debye	4.9633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.463
PM7_LUMO_Energy_ev	-2.033
PM7_COSMO_Area_square_ang	499.37
PM7_COSMO_Volue_cubic_ang	776.54
PM7_Electron_Affinity_ev	2.033
PM7_Ionization_Energy_ev	9.463
PM7_Energy_Gap_ev	7.43
PM7_Global_Hardness_ev	3.715
PM7_Global_Softness_ev	0.2691790040376851
PM7_Chemical_Potential_ev	-5.748
PM7_Electronigativity_ev	5.748
PM7_Back_Donation_Energy_ev	-0.92875
PM7_Electrophilicity_ev	4.446770390309556
OPENEYE_Name	[(1~{R},2~{S},10~{R},11~{R},12~{R},13~{S},21~{S})-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl 2-(~{tert}-butoxycarbonylamino)acetate
SMILES	C(#N)C1C2CC3=C(C(=O)C(=C(C3=O)C)OC)C(N2C)C4N1C(C5=C(C4)C(=O)C(=C(C5=O)OC)C)COC(=O)CNC(=O)OC(C)(C)C
Canonical_SMILES	N#C[C@H]1[C@@H]2CC3=C([C@@H](N2C)[C@H]2N1[C@@H](COC(=O)CNC(=O)OC(C)(C)C)C1=C(C2)C(=O)C(=C(C1=O)OC)C)C(=O)C(=C(C3=O)C)OC
InChI	1/C33H38N4O10/c1-14-26(39)16-10-19-25-24-17(27(40)15(2)31(45-8)29(24)42)9-18(36(25)6)20(11-34)37(19)21(23(16)28(41)30(14)44-7)13-46-22(38)12-35-32(43)47-33(3,4)5/h18-21,25H,9-10,12-13H2,1-8H3,(H,35,43)/f/h35H
InChI_3D	1S/C33H38N4O10/c1-14-26(39)16-10-19-25-24-17(27(40)15(2)31(45-8)29(24)42)9-18(36(25)6)20(11-34)37(19)21(23(16)28(41)30(14)44-7)13-46-22(38)12-35-32(43)47-33(3,4)5/h18-21,25H,9-10,12-13H2,1-8H3,(H,35,43)/t18-,19-,20-,21-,25-/m0/s1
AuxInfo	1/1/N:24,23,25,26,27,28,30,29,16,17,1,31,32,7,6,3,2,21,22,18,20,14,5,4,19,11,10,13,12,9,8,15,33,34,37,36,35,42,39,38,41,40,43,45,44,46,47/E:(3,4,5)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;;;d6;d7;s2s6;s3s7;s4s8;s5s9;;;s2;s3;s1;s4;s5;s16s18;s17s19;s6;s7;;;;;;;s14;s20;s25s26s27;t1;s18s20s22;s19s21s28;s15s31;d10;d11;d12;d13;d14;d15;s8s29;s9s30;s14s32;s15s33;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s37;/rC:;2.0508,2.7057,0;5.2436,.3603,0;3.0356,2.5321,0;6.2436,.3603,0;2.3515,4.4115,0;6.7436,2.9584,0;3.3363,4.2378,0;6.2436,2.0924,0;1.7087,3.6454,0;6.2436,3.8244,0;3.6784,3.2981,0;6.7436,1.2264,0;7.2436,-3.1038,0;7.7436,-5.7018,0;1.408,1.9397,0;4.7436,1.2264,0;1.75,0,0;3.3776,1.5924,0;6.7436,-.5057,0;1.75,1,0;4.2436,2.0924,0;1.753,6.0559,0;7.7436,2.9584,0;10.2436,-6.5679,0;9.2436,-7.5679,0;9.2436,-5.5679,0;3.0768,-.1133,0;3.6371,5.9436,0;4.7436,2.9584,0;7.7436,-3.9698,0;7.2436,-1.3717,0;9.2436,-6.5679,0;-1,0,0;7.6096,-.0057,0;2.7348,.8264,0;8.2436,-4.8358,0;.7239,3.8191,0;5.2436,3.8244,0;4.6632,3.1245,0;7.7436,1.2264,0;6.2436,-3.1038,0;6.7436,-5.7018,0;3.9791,5.0039,0;5.2436,2.0924,0;7.7436,-2.2377,0;8.2436,-6.5679,0;.975,1.6897,0;1.0866,2.3227,0;4.3106,.9764,0;5.1766,1.4764,0;1.75,-.5,0;3.699,1.2094,0;6.3106,-.7557,0;1.2576,.9132,0;3.9936,2.5254,0;1.2832,5.8849,0;2.2228,6.2269,0;1.582,6.5258,0;7.7436,2.4584,0;7.7436,3.4584,0;8.2436,2.9584,0;10.2436,-6.0679,0;10.2436,-7.0679,0;10.7436,-6.5679,0;9.7436,-7.5679,0;8.7436,-7.5679,0;9.2436,-8.0679,0;8.7436,-5.5679,0;9.7436,-5.5679,0;9.2436,-5.0679,0;2.607,-.2844,0;3.2478,-.5832,0;3.5467,.0577,0;4.107,6.1146,0;3.4661,6.4134,0;3.1673,5.7726,0;5.1766,3.2084,0;4.3106,2.7084,0;4.4936,3.3914,0;7.3106,-4.2198,0;8.1766,-3.7198,0;6.8106,-1.6217,0;7.6766,-1.1217,0;8.7436,-4.8358,0;
Duplicates	CHEMBL5188654
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188654.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188654.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188654.sdf