CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185546_s0_p0_t0 (2527343)

Formula C₄₆H₄₄N₁₀O₆

MW 832.92

InChIKey IIQCLQUEAWSSHO-OQTFWYNDNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP 3.3

logP 4.4202

PSA 192.09

MR 248.877

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.34661

PM7_Total_Energy_ev -9874.17214

PM7_Electronic_Energy_ev -128401.10977

PM7_Dipole_Debye 5.01233

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.273

PM7_LUMO_Energy_ev -1.161

PM7_COSMO_Area_square_ang 691.72

PM7_COSMO_Volue_cubic_ang 992.83

PM7_Electron_Affinity_ev 1.161

PM7_Ionization_Energy_ev 9.273

PM7_Energy_Gap_ev 8.112

PM7_Global_Hardness_ev 4.056

PM7_Global_Softness_ev 0.2465483234714004

PM7_Chemical_Potential_ev -5.217

PM7_Electronigativity_ev 5.217

PM7_Back_Donation_Energy_ev -1.014

PM7_Electrophilicity_ev 3.355163831360947

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

SMILES C(#CCN1CCN(CC1)C(=O)C=CC(=O)N2CCCC(C2)[n+]3c4c(c([n-]3)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#CCN1CCN(CC1)C(=O)/C=C/C(=O)N1CCC[C@H](C1)n1[nH]c(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)/f/h50H,47H2

InChI_3D 1S/C46H45N10O6/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/h1-3,8-15,18-19,26,29,33,37,51H,5,7,16-17,20-25,27-28H2,(H2,47,48,49)(H,50,57,60)/b19-18+/t33-,37-/m1/s1

AuxInfo 1/1/N:3,4,5,2,36,1,37,10,11,6,7,8,12,13,9,35,34,30,29,46,38,41,42,39,40,14,33,43,15,16,18,20,45,21,22,19,44,27,32,31,17,23,25,24,28,26,56,49,48,51,47,55,54,53,52,50,58,61,60,59,57,62/E:(2,3)(8,9)(11,12)(13,14)(22,23)(24,25)/F:m/E:m/CRV:56.5/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NNN+NNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;;d6;s4;d5;d7;s8;;;s1s6d14;;s7d8;s9;s14d19;d10s11;s12d13;d17s18;s17;s17;s19;;;;w29;s29;s30;s20;s27;s34;;s36;s36;;;s39;s40;;s28s35;s37s43;s2;s23;d15s24;s15d25;d24s45s47;s27s28;s26s33s44;s31s38s43;s32s39s40;s41s42s46;s25;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;s56;s56;/rC:-.8675,1.5033,0;-1.735,2.0008,0;-10.6521,17.1896,0;-10.7209,16.1919,0;-9.7563,17.6341,0;;-6.8265,12.5343,0;-8.5577,12.6486,0;.868,-.4979,0;-9.8854,15.6331,0;-8.9208,17.0752,0;-6.7602,13.5373,0;-8.4915,13.6516,0;.868,1.5137,0;-5.8273,8.1265,0;0,1.0058,0;-7.0662,9.7046,0;-7.7249,12.095,0;1.736,-.0013,0;1.736,1.0058,0;-8.9811,16.0718,0;-7.5924,14.101,0;-7.8402,10.3488,0;-7.4399,8.7694,0;-6.0717,9.8542,0;2.6938,-.3126,0;6.5714,-.7871,0;5.981,.8443,0;-7.8132,4.4882,0;-6.9458,3.9907,0;-7.8161,5.4882,0;-6.0812,4.4932,0;2.6938,1.3168,0;5.6261,-1.1292,0;4.8632,-.4827,0;-10.4276,5.9857,0;-10.4276,6.9858,0;-9.5556,5.4857,0;-4.3505,4.5006,0;-5.2136,2.9957,0;-3.4786,4.0006,0;-4.3417,2.4957,0;-8.6925,6.9907,0;5.0358,.5023,0;-9.5645,7.4908,0;-2.6024,2.4982,0;-8.6922,9.812,0;-6.8181,7.9862,0;-5.4541,9.0605,0;-8.4448,8.8357,0;6.7536,.2013,0;3.2858,.5022,0;-8.6836,5.9856,0;-5.2137,3.9957,0;-3.4699,2.9957,0;-5.7006,10.7828,0;3.0028,-1.2637,0;7.3343,-1.4336,0;6.1536,1.8293,0;-6.9516,5.9907,0;-6.0841,5.4932,0;-7.5265,15.0989,0;-11.0677,17.4676,0;-11.1698,15.9717,0;-9.7241,18.133,0;-.4327,-.2506,0;-6.4113,12.2557,0;-9.0059,12.427,0;.8677,-.9979,0;-9.9198,15.1342,0;-8.4729,17.2974,0;-6.311,13.7569,0;-8.9079,13.9284,0;.868,2.0137,0;-5.5185,7.7332,0;-8.2455,4.2369,0;-6.9443,3.4907,0;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;-10.9201,6.0721,0;-10.5977,5.5156,0;-10.6004,7.4549,0;-10.9198,6.898,0;-9.8766,5.1023,0;-9.2346,5.1023,0;-4.6738,4.8821,0;-4.0306,4.8849,0;-5.3836,2.5256,0;-5.7061,3.082,0;-3.3099,4.4713,0;-2.9857,3.9171,0;-4.0206,2.1124,0;-4.6627,2.1124,0;-8.1995,6.9073,0;-8.5238,7.4614,0;4.9494,.9948,0;-9.8877,7.8723,0;-2.8512,2.0645,0;-2.3537,2.932,0;7.2238,.3715,0;-5.2058,10.8543,0;-6.01,11.1756,0;

Duplicates CHEMBL5185546_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185546_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185546_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185546_s0_p0_t0.sdf

Formula	C₄₆H₄₄N₁₀O₆
MW	832.92
InChIKey	IIQCLQUEAWSSHO-OQTFWYNDNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	3.3
logP	4.4202
PSA	192.09
MR	248.877
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.34661
PM7_Total_Energy_ev	-9874.17214
PM7_Electronic_Energy_ev	-128401.10977
PM7_Dipole_Debye	5.01233
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.273
PM7_LUMO_Energy_ev	-1.161
PM7_COSMO_Area_square_ang	691.72
PM7_COSMO_Volue_cubic_ang	992.83
PM7_Electron_Affinity_ev	1.161
PM7_Ionization_Energy_ev	9.273
PM7_Energy_Gap_ev	8.112
PM7_Global_Hardness_ev	4.056
PM7_Global_Softness_ev	0.2465483234714004
PM7_Chemical_Potential_ev	-5.217
PM7_Electronigativity_ev	5.217
PM7_Back_Donation_Energy_ev	-1.014
PM7_Electrophilicity_ev	3.355163831360947
OPENEYE_Name	(3~{R})-3-[5-[3-[4-[(~{E})-4-[(3~{R})-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-ium-2-id-1-yl]-1-piperidyl]-4-oxo-but-2-enoyl]piperazin-1-yl]prop-1-ynyl]-1-oxo-isoindolin-2-yl]piperidine-2,6-dione
SMILES	C(#CCN1CCN(CC1)C(=O)C=CC(=O)N2CCCC(C2)[n+]3c4c(c([n-]3)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#CCN1CCN(CC1)C(=O)/C=C/C(=O)N1CCC[C@H](C1)n1[nH]c(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)/f/h50H,47H2
InChI_3D	1S/C46H45N10O6/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/h1-3,8-15,18-19,26,29,33,37,51H,5,7,16-17,20-25,27-28H2,(H2,47,48,49)(H,50,57,60)/b19-18+/t33-,37-/m1/s1
AuxInfo	1/1/N:3,4,5,2,36,1,37,10,11,6,7,8,12,13,9,35,34,30,29,46,38,41,42,39,40,14,33,43,15,16,18,20,45,21,22,19,44,27,32,31,17,23,25,24,28,26,56,49,48,51,47,55,54,53,52,50,58,61,60,59,57,62/E:(2,3)(8,9)(11,12)(13,14)(22,23)(24,25)/F:m/E:m/CRV:56.5/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NNN+NNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;;d6;s4;d5;d7;s8;;;s1s6d14;;s7d8;s9;s14d19;d10s11;s12d13;d17s18;s17;s17;s19;;;;w29;s29;s30;s20;s27;s34;;s36;s36;;;s39;s40;;s28s35;s37s43;s2;s23;d15s24;s15d25;d24s45s47;s27s28;s26s33s44;s31s38s43;s32s39s40;s41s42s46;s25;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;s56;s56;/rC:-.8675,1.5033,0;-1.735,2.0008,0;-10.6521,17.1896,0;-10.7209,16.1919,0;-9.7563,17.6341,0;;-6.8265,12.5343,0;-8.5577,12.6486,0;.868,-.4979,0;-9.8854,15.6331,0;-8.9208,17.0752,0;-6.7602,13.5373,0;-8.4915,13.6516,0;.868,1.5137,0;-5.8273,8.1265,0;0,1.0058,0;-7.0662,9.7046,0;-7.7249,12.095,0;1.736,-.0013,0;1.736,1.0058,0;-8.9811,16.0718,0;-7.5924,14.101,0;-7.8402,10.3488,0;-7.4399,8.7694,0;-6.0717,9.8542,0;2.6938,-.3126,0;6.5714,-.7871,0;5.981,.8443,0;-7.8132,4.4882,0;-6.9458,3.9907,0;-7.8161,5.4882,0;-6.0812,4.4932,0;2.6938,1.3168,0;5.6261,-1.1292,0;4.8632,-.4827,0;-10.4276,5.9857,0;-10.4276,6.9858,0;-9.5556,5.4857,0;-4.3505,4.5006,0;-5.2136,2.9957,0;-3.4786,4.0006,0;-4.3417,2.4957,0;-8.6925,6.9907,0;5.0358,.5023,0;-9.5645,7.4908,0;-2.6024,2.4982,0;-8.6922,9.812,0;-6.8181,7.9862,0;-5.4541,9.0605,0;-8.4448,8.8357,0;6.7536,.2013,0;3.2858,.5022,0;-8.6836,5.9856,0;-5.2137,3.9957,0;-3.4699,2.9957,0;-5.7006,10.7828,0;3.0028,-1.2637,0;7.3343,-1.4336,0;6.1536,1.8293,0;-6.9516,5.9907,0;-6.0841,5.4932,0;-7.5265,15.0989,0;-11.0677,17.4676,0;-11.1698,15.9717,0;-9.7241,18.133,0;-.4327,-.2506,0;-6.4113,12.2557,0;-9.0059,12.427,0;.8677,-.9979,0;-9.9198,15.1342,0;-8.4729,17.2974,0;-6.311,13.7569,0;-8.9079,13.9284,0;.868,2.0137,0;-5.5185,7.7332,0;-8.2455,4.2369,0;-6.9443,3.4907,0;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;-10.9201,6.0721,0;-10.5977,5.5156,0;-10.6004,7.4549,0;-10.9198,6.898,0;-9.8766,5.1023,0;-9.2346,5.1023,0;-4.6738,4.8821,0;-4.0306,4.8849,0;-5.3836,2.5256,0;-5.7061,3.082,0;-3.3099,4.4713,0;-2.9857,3.9171,0;-4.0206,2.1124,0;-4.6627,2.1124,0;-8.1995,6.9073,0;-8.5238,7.4614,0;4.9494,.9948,0;-9.8877,7.8723,0;-2.8512,2.0645,0;-2.3537,2.932,0;7.2238,.3715,0;-5.2058,10.8543,0;-6.01,11.1756,0;
Duplicates	CHEMBL5185546_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185546_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185546_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185546_s0_p0_t0.sdf