CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185123_t1 (2526886)

Formula C₄₅H₆₀N₁₀O₁₂

MW 933.03

InChIKey YREZZSNAITUJPZ-RLNHBMNTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 127

Number_Heavy_Atoms 67

Number_Rings 4

Number_Bonds 130

Rotat_Bonds 34

Unbranched_Chain 7

Chiral_Centers 2

ONatoms 22

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 22

Lipinski_Violations 3

XLogP3 0

XLogP 1.68

logP 3.84

PSA 309.31

MR 246.048

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -441.88861

PM7_Total_Energy_ev -11743.95269

PM7_Electronic_Energy_ev -166786.29799

PM7_Dipole_Debye 3.66304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.758

PM7_LUMO_Energy_ev -0.528

PM7_COSMO_Area_square_ang 747.58

PM7_COSMO_Volue_cubic_ang 1151.71

PM7_Electron_Affinity_ev 0.528

PM7_Ionization_Energy_ev 8.758

PM7_Energy_Gap_ev 8.23

PM7_Global_Hardness_ev 4.115

PM7_Global_Softness_ev 0.24301336573511542

PM7_Chemical_Potential_ev -4.643

PM7_Electronigativity_ev 4.643

PM7_Back_Donation_Energy_ev -1.02875

PM7_Electrophilicity_ev 2.619374119076549

OPENEYE_Name ethyl (2~{R})-5-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7~{H}-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethylamino]-2-[[(2~{S})-2-[[2-[[(~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]-5-oxo-pentanoate

SMILES c1cc(ccc1C(=O)NCCOCCNC(=O)CCC(C(=O)OCC)NC(=O)C(C(C)C)NC(=O)CNC(=O)C=Cc2ccc(c(c2)OC)O)Cn3c4c(c(nc(n4)OCCCC)N)[nH]c3=O

Canonical_SMILES CCCCOc1nc(N)c2c(n1)n(Cc1ccc(cc1)C(=O)NCCOCCNC(=O)CC[C@H](C(=O)OCC)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)/C=C/c1ccc(c(c1)OC)O)c(=O)[nH]2

InChI 1/C45H60N10O12/c1-6-8-21-67-44-53-39(46)38-40(54-44)55(45(63)52-38)26-29-9-13-30(14-10-29)41(60)48-20-23-65-22-19-47-34(57)18-15-31(43(62)66-7-2)50-42(61)37(27(3)4)51-36(59)25-49-35(58)17-12-28-11-16-32(56)33(24-28)64-5/h9-14,16-17,24,27,31,37,56H,6-8,15,18-23,25-26H2,1-5H3,(H,47,57)(H,48,60)(H,49,58)(H,50,61)(H,51,59)(H,52,63)(H2,46,53,54)/f/h47-52H,46H2

InChI_3D 1S/C45H60N10O12/c1-6-8-21-67-44-53-39(46)38-40(54-44)55(45(63)52-38)26-29-9-13-30(14-10-29)41(60)48-20-23-65-22-19-47-34(57)18-15-31(43(62)66-7-2)50-42(61)37(27(3)4)51-36(59)25-49-35(58)17-12-28-11-16-32(56)33(24-28)64-5/h9-14,16-17,24,27,31,37,56H,6-8,15,18-23,25-26H2,1-5H3,(H,47,57)(H,48,60)(H,49,58)(H,50,61)(H,51,59)(H,52,63)(H2,46,53,54)/b17-12+/t31-,37+/m1/s1

AuxInfo 1/1/N:26,27,28,29,30,34,39,36,4,5,3,18,1,2,35,6,19,32,38,37,40,42,41,7,33,31,45,9,10,8,44,12,13,22,21,23,43,11,15,14,20,24,25,16,17,50,53,51,52,55,54,46,48,47,49,62,58,57,59,56,60,61,63,64,67,66,65/E:(3,4)(9,10)(13,14)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;;s6;s7d12;d11;s11;;;s9;w18;s8;s19;;;;;;;;;;s10;s22;s23;s26;s32;s34;;;s27;s36;s37;s38;s24;s25s35;s28s29s43;s11s17;s14d16;d15s16;s14s17s31;s15;s20s37;s21s33;s22s38;s23s43;s24s44;d20;d21;d22;d23;d24;d25;s12;d17;s13s30;s16s40;s25s39;s41s42;s1;s2;s3;s4;s5;s6;s7;s18;s19;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s46;s50;s50;s51;s52;s53;s54;s55;s62;/rC:2.0861,-5.4354,0;3.7362,-4.8993,0;13.6064,-18.2323,0;1.7756,-4.4793,0;3.4257,-3.9433,0;14.5562,-17.9192,0;14.145,-19.8817,0;3.0649,-5.6405,0;13.3971,-19.2102,0;2.4437,-3.7284,0;.868,-.5079,0;15.3041,-18.5907,0;15.1023,-19.5754,0;.868,-1.515,0;;-.868,-1.5137,0;2.4178,-1.0115,0;12.446,-19.5191,0;11.7029,-18.85,0;3.3739,-6.5915,0;10.7518,-19.1589,0;3.8894,-13.7842,0;8.1065,-19.1077,0;6.1034,-17.7964,0;3.8652,-16.9464,0;-1.7277,-6.0149,0;1.2199,-16.8952,0;5.7703,-20.0076,0;7.0303,-20.6497,0;16.797,-19.9332,0;2.1348,-2.7774,0;4.1983,-14.7353,0;9.0576,-18.7987,0;-1.7291,-5.0149,0;4.5073,-15.6863,0;-1.7305,-4.0149,0;3.0137,-8.2857,0;4.2496,-12.09,0;2.171,-16.5862,0;-1.7319,-3.0149,0;3.3226,-9.2368,0;3.9406,-11.1389,0;6.4124,-18.7475,0;4.8163,-16.6374,0;6.7213,-19.6986,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;2.7047,-7.3347,0;10.0087,-18.4898,0;4.5585,-13.0411,0;7.3634,-18.4385,0;5.1252,-17.5885,0;4.352,-6.7995,0;10.5438,-20.1371,0;2.9112,-13.5762,0;7.8986,-20.0859,0;6.7726,-17.0533,0;3.6572,-17.9245,0;16.2538,-18.2776,0;3.4178,-1.0114,0;15.8464,-20.2435,0;-1.7333,-2.0149,0;3.1221,-16.2772,0;3.6316,-10.1879,0;1.7521,-5.8074,0;4.2252,-5.004,0;13.2344,-17.8983,0;1.2862,-4.3768,0;3.7613,-3.5727,0;14.6587,-17.4298,0;14.0403,-20.3706,0;12.342,-20.0082,0;11.8068,-18.3609,0;-2.2277,-6.0156,0;-1.2277,-6.0142,0;-1.727,-6.5149,0;1.0655,-16.4196,0;1.3744,-17.3707,0;.7444,-17.0497,0;5.6158,-19.532,0;5.9247,-20.4831,0;5.2947,-20.162,0;6.5548,-20.8041,0;7.5058,-20.4952,0;7.1848,-21.1252,0;16.6419,-19.4578,0;16.9522,-20.4085,0;17.2724,-19.778,0;1.6592,-2.9319,0;2.6103,-2.6229,0;3.7228,-14.8898,0;4.6739,-14.5808,0;9.2121,-19.2743,0;8.9031,-18.3232,0;-1.2291,-5.0142,0;-2.2291,-5.0156,0;4.0318,-15.8408,0;4.9828,-15.5319,0;-1.2305,-4.0142,0;-2.2305,-4.0156,0;3.4892,-8.1312,0;2.5381,-8.4402,0;3.774,-12.2445,0;4.7251,-11.9355,0;2.3255,-17.0617,0;2.0165,-16.1107,0;-2.2319,-3.0156,0;-1.2319,-3.0142,0;2.8471,-9.3913,0;3.7982,-9.0823,0;4.4161,-10.9845,0;3.4651,-11.2934,0;5.9368,-18.902,0;5.2918,-16.4829,0;7.1969,-19.5441,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;2.2156,-7.2307,0;10.1127,-18.0007,0;5.0476,-13.1451,0;7.4674,-17.9495,0;4.7907,-17.96,0;16.3557,-17.7881,0;

Duplicates CHEMBL5185123_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185123_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185123_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185123_t1.sdf

Formula	C₄₅H₆₀N₁₀O₁₂
MW	933.03
InChIKey	YREZZSNAITUJPZ-RLNHBMNTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	127
Number_Heavy_Atoms	67
Number_Rings	4
Number_Bonds	130
Rotat_Bonds	34
Unbranched_Chain	7
Chiral_Centers	2
ONatoms	22
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	22
Lipinski_Violations	3
XLogP3	0
XLogP	1.68
logP	3.84
PSA	309.31
MR	246.048
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-441.88861
PM7_Total_Energy_ev	-11743.95269
PM7_Electronic_Energy_ev	-166786.29799
PM7_Dipole_Debye	3.66304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.758
PM7_LUMO_Energy_ev	-0.528
PM7_COSMO_Area_square_ang	747.58
PM7_COSMO_Volue_cubic_ang	1151.71
PM7_Electron_Affinity_ev	0.528
PM7_Ionization_Energy_ev	8.758
PM7_Energy_Gap_ev	8.23
PM7_Global_Hardness_ev	4.115
PM7_Global_Softness_ev	0.24301336573511542
PM7_Chemical_Potential_ev	-4.643
PM7_Electronigativity_ev	4.643
PM7_Back_Donation_Energy_ev	-1.02875
PM7_Electrophilicity_ev	2.619374119076549
OPENEYE_Name	ethyl (2~{R})-5-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7~{H}-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethylamino]-2-[[(2~{S})-2-[[2-[[(~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]-5-oxo-pentanoate
SMILES	c1cc(ccc1C(=O)NCCOCCNC(=O)CCC(C(=O)OCC)NC(=O)C(C(C)C)NC(=O)CNC(=O)C=Cc2ccc(c(c2)OC)O)Cn3c4c(c(nc(n4)OCCCC)N)[nH]c3=O
Canonical_SMILES	CCCCOc1nc(N)c2c(n1)n(Cc1ccc(cc1)C(=O)NCCOCCNC(=O)CC[C@H](C(=O)OCC)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)/C=C/c1ccc(c(c1)OC)O)c(=O)[nH]2
InChI	1/C45H60N10O12/c1-6-8-21-67-44-53-39(46)38-40(54-44)55(45(63)52-38)26-29-9-13-30(14-10-29)41(60)48-20-23-65-22-19-47-34(57)18-15-31(43(62)66-7-2)50-42(61)37(27(3)4)51-36(59)25-49-35(58)17-12-28-11-16-32(56)33(24-28)64-5/h9-14,16-17,24,27,31,37,56H,6-8,15,18-23,25-26H2,1-5H3,(H,47,57)(H,48,60)(H,49,58)(H,50,61)(H,51,59)(H,52,63)(H2,46,53,54)/f/h47-52H,46H2
InChI_3D	1S/C45H60N10O12/c1-6-8-21-67-44-53-39(46)38-40(54-44)55(45(63)52-38)26-29-9-13-30(14-10-29)41(60)48-20-23-65-22-19-47-34(57)18-15-31(43(62)66-7-2)50-42(61)37(27(3)4)51-36(59)25-49-35(58)17-12-28-11-16-32(56)33(24-28)64-5/h9-14,16-17,24,27,31,37,56H,6-8,15,18-23,25-26H2,1-5H3,(H,47,57)(H,48,60)(H,49,58)(H,50,61)(H,51,59)(H,52,63)(H2,46,53,54)/b17-12+/t31-,37+/m1/s1
AuxInfo	1/1/N:26,27,28,29,30,34,39,36,4,5,3,18,1,2,35,6,19,32,38,37,40,42,41,7,33,31,45,9,10,8,44,12,13,22,21,23,43,11,15,14,20,24,25,16,17,50,53,51,52,55,54,46,48,47,49,62,58,57,59,56,60,61,63,64,67,66,65/E:(3,4)(9,10)(13,14)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;;s6;s7d12;d11;s11;;;s9;w18;s8;s19;;;;;;;;;;s10;s22;s23;s26;s32;s34;;;s27;s36;s37;s38;s24;s25s35;s28s29s43;s11s17;s14d16;d15s16;s14s17s31;s15;s20s37;s21s33;s22s38;s23s43;s24s44;d20;d21;d22;d23;d24;d25;s12;d17;s13s30;s16s40;s25s39;s41s42;s1;s2;s3;s4;s5;s6;s7;s18;s19;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s46;s50;s50;s51;s52;s53;s54;s55;s62;/rC:2.0861,-5.4354,0;3.7362,-4.8993,0;13.6064,-18.2323,0;1.7756,-4.4793,0;3.4257,-3.9433,0;14.5562,-17.9192,0;14.145,-19.8817,0;3.0649,-5.6405,0;13.3971,-19.2102,0;2.4437,-3.7284,0;.868,-.5079,0;15.3041,-18.5907,0;15.1023,-19.5754,0;.868,-1.515,0;;-.868,-1.5137,0;2.4178,-1.0115,0;12.446,-19.5191,0;11.7029,-18.85,0;3.3739,-6.5915,0;10.7518,-19.1589,0;3.8894,-13.7842,0;8.1065,-19.1077,0;6.1034,-17.7964,0;3.8652,-16.9464,0;-1.7277,-6.0149,0;1.2199,-16.8952,0;5.7703,-20.0076,0;7.0303,-20.6497,0;16.797,-19.9332,0;2.1348,-2.7774,0;4.1983,-14.7353,0;9.0576,-18.7987,0;-1.7291,-5.0149,0;4.5073,-15.6863,0;-1.7305,-4.0149,0;3.0137,-8.2857,0;4.2496,-12.09,0;2.171,-16.5862,0;-1.7319,-3.0149,0;3.3226,-9.2368,0;3.9406,-11.1389,0;6.4124,-18.7475,0;4.8163,-16.6374,0;6.7213,-19.6986,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;2.7047,-7.3347,0;10.0087,-18.4898,0;4.5585,-13.0411,0;7.3634,-18.4385,0;5.1252,-17.5885,0;4.352,-6.7995,0;10.5438,-20.1371,0;2.9112,-13.5762,0;7.8986,-20.0859,0;6.7726,-17.0533,0;3.6572,-17.9245,0;16.2538,-18.2776,0;3.4178,-1.0114,0;15.8464,-20.2435,0;-1.7333,-2.0149,0;3.1221,-16.2772,0;3.6316,-10.1879,0;1.7521,-5.8074,0;4.2252,-5.004,0;13.2344,-17.8983,0;1.2862,-4.3768,0;3.7613,-3.5727,0;14.6587,-17.4298,0;14.0403,-20.3706,0;12.342,-20.0082,0;11.8068,-18.3609,0;-2.2277,-6.0156,0;-1.2277,-6.0142,0;-1.727,-6.5149,0;1.0655,-16.4196,0;1.3744,-17.3707,0;.7444,-17.0497,0;5.6158,-19.532,0;5.9247,-20.4831,0;5.2947,-20.162,0;6.5548,-20.8041,0;7.5058,-20.4952,0;7.1848,-21.1252,0;16.6419,-19.4578,0;16.9522,-20.4085,0;17.2724,-19.778,0;1.6592,-2.9319,0;2.6103,-2.6229,0;3.7228,-14.8898,0;4.6739,-14.5808,0;9.2121,-19.2743,0;8.9031,-18.3232,0;-1.2291,-5.0142,0;-2.2291,-5.0156,0;4.0318,-15.8408,0;4.9828,-15.5319,0;-1.2305,-4.0142,0;-2.2305,-4.0156,0;3.4892,-8.1312,0;2.5381,-8.4402,0;3.774,-12.2445,0;4.7251,-11.9355,0;2.3255,-17.0617,0;2.0165,-16.1107,0;-2.2319,-3.0156,0;-1.2319,-3.0142,0;2.8471,-9.3913,0;3.7982,-9.0823,0;4.4161,-10.9845,0;3.4651,-11.2934,0;5.9368,-18.902,0;5.2918,-16.4829,0;7.1969,-19.5441,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;2.2156,-7.2307,0;10.1127,-18.0007,0;5.0476,-13.1451,0;7.4674,-17.9495,0;4.7907,-17.96,0;16.3557,-17.7881,0;
Duplicates	CHEMBL5185123_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185123_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185123_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185123_t1.sdf