CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185546_s0_p0_t1 (2527344)

Formula C₄₆H₄₅N₁₀O₆

MW 833.93

InChIKey IIQCLQUEAWSSHO-IJECXSAPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 107

Number_Heavy_Atoms 62

Number_Rings 9

Number_Bonds 115

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 16

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP 3.3

logP 4.4202

PSA 190.39

MR 248.877

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.62822

PM7_Total_Energy_ev -9882.00898

PM7_Electronic_Energy_ev -130849.86311

PM7_Dipole_Debye 16.0914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.939

PM7_LUMO_Energy_ev -4.077

PM7_COSMO_Area_square_ang 674.29

PM7_COSMO_Volue_cubic_ang 1005.27

PM7_Electron_Affinity_ev 4.077

PM7_Ionization_Energy_ev 10.939

PM7_Energy_Gap_ev 6.862

PM7_Global_Hardness_ev 3.431

PM7_Global_Softness_ev 0.29146021568055963

PM7_Chemical_Potential_ev -7.508

PM7_Electronigativity_ev 7.508

PM7_Back_Donation_Energy_ev -0.85775

PM7_Electrophilicity_ev 8.214815505683474

OPENEYE_Name (3~{R})-3-[5-[3-[4-[(~{E})-4-[(3~{R})-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]-4-oxo-but-2-enoyl]piperazin-1-ium-1-yl]prop-1-ynyl]-1-oxo-isoindolin-2-yl]piperidine-2,6-dione

SMILES C(#CC[NH+]1CCN(CC1)C(=O)C=CC(=O)N2CCCC(C2)n3c4c(c(n3)c5ccc(cc5)Oc6ccccc6)c(ncn4)N)c7ccc8c(c7)CN(C8=O)C9C(=O)NC(=O)CC9

Canonical_SMILES O=C1CC[C@H](C(=O)N1)N1Cc2c(C1=O)ccc(c2)C#CC[N@@H+]1CCN(CC1)C(=O)/C=C/C(=O)N1CCC[C@H](C1)n1nc(c2c1ncnc2N)c1ccc(cc1)Oc1ccccc1

InChI 1/C46H44N10O6/c47-43-41-42(31-11-13-35(14-12-31)62-34-8-2-1-3-9-34)51-56(44(41)49-29-48-43)33-7-5-21-54(28-33)40(59)19-18-39(58)53-24-22-52(23-25-53)20-4-6-30-10-15-36-32(26-30)27-55(46(36)61)37-16-17-38(57)50-45(37)60/h1-3,8-15,18-19,26,29,33,37H,5,7,16-17,20-25,27-28H2,(H2,47,48,49)(H,50,57,60)/p+1/fC46H45N10O6/h50,52H,47H2/q+1

InChI_3D 1S/C46H44N10O6/c47-43-41-42(31-11-13-35(14-12-31)62-34-8-2-1-3-9-34)51-56(44(41)49-29-48-43)33-7-5-21-54(28-33)40(59)19-18-39(58)53-24-22-52(23-25-53)20-4-6-30-10-15-36-32(26-30)27-55(46(36)61)37-16-17-38(57)50-45(37)60/h1-3,8-15,18-19,26,29,33,37H,5,7,16-17,20-25,27-28H2,(H2,47,48,49)(H,50,57,60)/p+1/b19-18+/t33-,37-/m1/s1

AuxInfo 1/1/N:3,4,5,2,36,1,37,10,11,6,7,8,12,13,9,35,34,30,29,46,38,42,43,39,40,14,33,41,15,16,18,20,45,21,22,19,44,27,32,31,17,23,25,24,28,26,55,48,47,51,49,56,54,53,52,50,58,61,60,59,57,62/E:(2,3)(8,9)(11,12)(13,14)(22,23)(24,25)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;;d6;s4;d5;d7;s8;;;s1s6d14;;s7d8;s9;s14d19;d10s11;s12d13;s17s18;d17;s17;s19;;;;w29;s29;s30;s20;s27;s34;;s36;s36;;;;s39;s40;s28s35;s37s41;s2;d15s24;s15d25;d23;s24s45s49;s27s28;s26s33s44;s31s38s41;s32s39s40;s25;s42s43s46;d26;d27;d28;d31;d32;s21s22;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s29;s30;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;s46;s46;s51;s55;s55;s56;/rC:-.8675,1.5033,0;-1.735,2.0008,0;-.4689,18.8516,0;-1.1643,18.1329,0;.5026,18.6144,0;;-.5423,12.8265,0;-1.7927,14.0293,0;.868,-.4979,0;-.8853,17.1672,0;.7815,17.6486,0;.1546,13.5509,0;-1.0958,14.7537,0;.868,1.5137,0;-2.6179,8.8116,0;0,1.0058,0;-2.5487,10.8168,0;-1.5124,13.0693,0;1.736,-.0013,0;1.736,1.0058,0;.089,16.9201,0;-.1187,14.5182,0;-2.7256,11.8081,0;-3.437,10.3423,0;-1.6917,10.2904,0;2.6938,-.3126,0;6.5714,-.7871,0;5.981,.8443,0;-6.4808,7.3085,0;-6.1378,6.3691,0;-5.8387,8.0752,0;-5.1528,6.1965,0;2.6938,1.3168,0;5.6261,-1.1292,0;4.8632,-.4827,0;-7.5154,10.1382,0;-6.8711,10.903,0;-7.1707,9.1939,0;-3.8245,5.0872,0;-5.4541,4.4922,0;-5.5409,9.7889,0;-3.4798,4.143,0;-5.1094,3.5481,0;5.0358,.5023,0;-5.8856,10.7332,0;-2.6024,2.4982,0;-3.466,9.3427,0;-1.7307,9.2855,0;-3.723,11.9465,0;-4.1628,11.0404,0;6.7536,.2013,0;3.2858,.5022,0;-6.1817,9.0145,0;-4.8099,5.2571,0;-.8096,10.7616,0;-4.1205,3.3688,0;3.0028,-1.2637,0;7.3343,-1.4336,0;6.1536,1.8293,0;-4.8538,7.9025,0;-4.5108,6.9631,0;.5746,15.2389,0;-.6077,19.332,0;-1.6495,18.2536,0;.8487,18.9752,0;-.4327,-.2506,0;-.4042,12.3459,0;-2.2782,14.1486,0;.8677,-.9979,0;-1.233,16.8079,0;1.2673,17.5301,0;.6396,13.4294,0;-1.236,15.2337,0;.868,2.0137,0;-2.6351,8.3119,0;-6.9733,7.3948,0;-6.4588,5.9858,0;2.4905,1.7736,0;3.1268,1.5668,0;5.2419,-1.4491,0;5.8749,-1.5629,0;4.3935,-.3113,0;4.6119,-.915,0;-7.8364,10.5215,0;-7.9484,9.8882,0;-6.7011,11.3732,0;-7.3042,11.153,0;-7.6632,9.1076,0;-7.1722,8.6939,0;-3.8259,5.5872,0;-3.3322,5.1749,0;-5.887,4.2422,0;-5.7751,4.8755,0;-5.2176,9.4075,0;-5.1086,10.0402,0;-3.0475,4.3943,0;-3.1565,3.7615,0;-5.1108,3.0481,0;-5.6018,3.4617,0;4.9494,.9948,0;-5.8871,11.2332,0;-2.8512,2.0645,0;-2.3537,2.932,0;7.2238,.3715,0;-.3851,10.4974,0;-.7931,11.2613,0;-4.292,2.8991,0;

Duplicates CHEMBL5185546_s0_p0_t1;CHEMBL5185546_s0_p7_t0;CHEMBL5185546_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185546_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185546_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185546_s0_p0_t1.sdf

Formula	C₄₆H₄₅N₁₀O₆
MW	833.93
InChIKey	IIQCLQUEAWSSHO-IJECXSAPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	107
Number_Heavy_Atoms	62
Number_Rings	9
Number_Bonds	115
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	16
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	3.3
logP	4.4202
PSA	190.39
MR	248.877
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.62822
PM7_Total_Energy_ev	-9882.00898
PM7_Electronic_Energy_ev	-130849.86311
PM7_Dipole_Debye	16.0914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.939
PM7_LUMO_Energy_ev	-4.077
PM7_COSMO_Area_square_ang	674.29
PM7_COSMO_Volue_cubic_ang	1005.27
PM7_Electron_Affinity_ev	4.077
PM7_Ionization_Energy_ev	10.939
PM7_Energy_Gap_ev	6.862
PM7_Global_Hardness_ev	3.431
PM7_Global_Softness_ev	0.29146021568055963
PM7_Chemical_Potential_ev	-7.508
PM7_Electronigativity_ev	7.508
PM7_Back_Donation_Energy_ev	-0.85775
PM7_Electrophilicity_ev	8.214815505683474
OPENEYE_Name	(3~{R})-3-[5-[3-[4-[(~{E})-4-[(3~{R})-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]-4-oxo-but-2-enoyl]piperazin-1-ium-1-yl]prop-1-ynyl]-1-oxo-isoindolin-2-yl]piperidine-2,6-dione
SMILES	C(#CC[NH+]1CCN(CC1)C(=O)C=CC(=O)N2CCCC(C2)n3c4c(c(n3)c5ccc(cc5)Oc6ccccc6)c(ncn4)N)c7ccc8c(c7)CN(C8=O)C9C(=O)NC(=O)CC9
Canonical_SMILES	O=C1CC[C@H](C(=O)N1)N1Cc2c(C1=O)ccc(c2)C#CC[N@@H+]1CCN(CC1)C(=O)/C=C/C(=O)N1CCC[C@H](C1)n1nc(c2c1ncnc2N)c1ccc(cc1)Oc1ccccc1
InChI	1/C46H44N10O6/c47-43-41-42(31-11-13-35(14-12-31)62-34-8-2-1-3-9-34)51-56(44(41)49-29-48-43)33-7-5-21-54(28-33)40(59)19-18-39(58)53-24-22-52(23-25-53)20-4-6-30-10-15-36-32(26-30)27-55(46(36)61)37-16-17-38(57)50-45(37)60/h1-3,8-15,18-19,26,29,33,37H,5,7,16-17,20-25,27-28H2,(H2,47,48,49)(H,50,57,60)/p+1/fC46H45N10O6/h50,52H,47H2/q+1
InChI_3D	1S/C46H44N10O6/c47-43-41-42(31-11-13-35(14-12-31)62-34-8-2-1-3-9-34)51-56(44(41)49-29-48-43)33-7-5-21-54(28-33)40(59)19-18-39(58)53-24-22-52(23-25-53)20-4-6-30-10-15-36-32(26-30)27-55(46(36)61)37-16-17-38(57)50-45(37)60/h1-3,8-15,18-19,26,29,33,37H,5,7,16-17,20-25,27-28H2,(H2,47,48,49)(H,50,57,60)/p+1/b19-18+/t33-,37-/m1/s1
AuxInfo	1/1/N:3,4,5,2,36,1,37,10,11,6,7,8,12,13,9,35,34,30,29,46,38,42,43,39,40,14,33,41,15,16,18,20,45,21,22,19,44,27,32,31,17,23,25,24,28,26,55,48,47,51,49,56,54,53,52,50,58,61,60,59,57,62/E:(2,3)(8,9)(11,12)(13,14)(22,23)(24,25)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;;d6;s4;d5;d7;s8;;;s1s6d14;;s7d8;s9;s14d19;d10s11;s12d13;s17s18;d17;s17;s19;;;;w29;s29;s30;s20;s27;s34;;s36;s36;;;;s39;s40;s28s35;s37s41;s2;d15s24;s15d25;d23;s24s45s49;s27s28;s26s33s44;s31s38s41;s32s39s40;s25;s42s43s46;d26;d27;d28;d31;d32;s21s22;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s29;s30;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;s46;s46;s51;s55;s55;s56;/rC:-.8675,1.5033,0;-1.735,2.0008,0;-.4689,18.8516,0;-1.1643,18.1329,0;.5026,18.6144,0;;-.5423,12.8265,0;-1.7927,14.0293,0;.868,-.4979,0;-.8853,17.1672,0;.7815,17.6486,0;.1546,13.5509,0;-1.0958,14.7537,0;.868,1.5137,0;-2.6179,8.8116,0;0,1.0058,0;-2.5487,10.8168,0;-1.5124,13.0693,0;1.736,-.0013,0;1.736,1.0058,0;.089,16.9201,0;-.1187,14.5182,0;-2.7256,11.8081,0;-3.437,10.3423,0;-1.6917,10.2904,0;2.6938,-.3126,0;6.5714,-.7871,0;5.981,.8443,0;-6.4808,7.3085,0;-6.1378,6.3691,0;-5.8387,8.0752,0;-5.1528,6.1965,0;2.6938,1.3168,0;5.6261,-1.1292,0;4.8632,-.4827,0;-7.5154,10.1382,0;-6.8711,10.903,0;-7.1707,9.1939,0;-3.8245,5.0872,0;-5.4541,4.4922,0;-5.5409,9.7889,0;-3.4798,4.143,0;-5.1094,3.5481,0;5.0358,.5023,0;-5.8856,10.7332,0;-2.6024,2.4982,0;-3.466,9.3427,0;-1.7307,9.2855,0;-3.723,11.9465,0;-4.1628,11.0404,0;6.7536,.2013,0;3.2858,.5022,0;-6.1817,9.0145,0;-4.8099,5.2571,0;-.8096,10.7616,0;-4.1205,3.3688,0;3.0028,-1.2637,0;7.3343,-1.4336,0;6.1536,1.8293,0;-4.8538,7.9025,0;-4.5108,6.9631,0;.5746,15.2389,0;-.6077,19.332,0;-1.6495,18.2536,0;.8487,18.9752,0;-.4327,-.2506,0;-.4042,12.3459,0;-2.2782,14.1486,0;.8677,-.9979,0;-1.233,16.8079,0;1.2673,17.5301,0;.6396,13.4294,0;-1.236,15.2337,0;.868,2.0137,0;-2.6351,8.3119,0;-6.9733,7.3948,0;-6.4588,5.9858,0;2.4905,1.7736,0;3.1268,1.5668,0;5.2419,-1.4491,0;5.8749,-1.5629,0;4.3935,-.3113,0;4.6119,-.915,0;-7.8364,10.5215,0;-7.9484,9.8882,0;-6.7011,11.3732,0;-7.3042,11.153,0;-7.6632,9.1076,0;-7.1722,8.6939,0;-3.8259,5.5872,0;-3.3322,5.1749,0;-5.887,4.2422,0;-5.7751,4.8755,0;-5.2176,9.4075,0;-5.1086,10.0402,0;-3.0475,4.3943,0;-3.1565,3.7615,0;-5.1108,3.0481,0;-5.6018,3.4617,0;4.9494,.9948,0;-5.8871,11.2332,0;-2.8512,2.0645,0;-2.3537,2.932,0;7.2238,.3715,0;-.3851,10.4974,0;-.7931,11.2613,0;-4.292,2.8991,0;
Duplicates	CHEMBL5185546_s0_p0_t1;CHEMBL5185546_s0_p7_t0;CHEMBL5185546_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185546_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185546_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185546_s0_p0_t1.sdf