CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199233_s0_p0_t1 (2542188)

Formula C₅₂H₅₆N₁₁O₆

MW 931.08

InChIKey NFXQTTVWGUVASK-RODVXTEENA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 125

Number_Heavy_Atoms 69

Number_Rings 9

Number_Bonds 133

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 17

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 17

Lipinski_Violations 2

XLogP3 0

XLogP 4.37

logP 5.4083

PSA 202.42

MR 279.157

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.87514

PM7_Total_Energy_ev -10953.74472

PM7_Electronic_Energy_ev -156502.95246

PM7_Dipole_Debye 34.62042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.371

PM7_LUMO_Energy_ev -3.083

PM7_COSMO_Area_square_ang 729.8

PM7_COSMO_Volue_cubic_ang 1145.13

PM7_Electron_Affinity_ev 3.083

PM7_Ionization_Energy_ev 10.371

PM7_Energy_Gap_ev 7.288

PM7_Global_Hardness_ev 3.644

PM7_Global_Softness_ev 0.27442371020856204

PM7_Chemical_Potential_ev -6.727

PM7_Electronigativity_ev 6.727

PM7_Back_Donation_Energy_ev -0.911

PM7_Electrophilicity_ev 6.209183452250274

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

SMILES C(#CCN1CC[NH+](CC1)CC#CCNC(=O)CCCCC(=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=C(NCC#CC[N@@H+]1CCN(CC1)CC#Cc1ccc2c(c1)CN(C2=O)[C@@H]1CCC(=O)NC1=O)CCCCC(=O)N1CCC[C@H](C1)n1nc(c2c1ncnc2N)c1ccc(cc1)Oc1ccccc1

InChI 1/C52H55N11O6/c53-49-47-48(37-17-19-41(20-18-37)69-40-12-2-1-3-13-40)58-63(50(47)56-35-55-49)39-11-9-27-61(34-39)46(66)15-5-4-14-44(64)54-24-6-7-25-59-28-30-60(31-29-59)26-8-10-36-16-21-42-38(32-36)33-62(52(42)68)43-22-23-45(65)57-51(43)67/h1-3,12-13,16-21,32,35,39,43H,4-5,9,11,14-15,22-31,33-34H2,(H,54,64)(H2,53,55,56)(H,57,65,67)/p+1/fC52H56N11O6/h54,57,59H,53H2/q+1

InChI_3D 1S/C52H55N11O6/c53-49-47-48(37-17-19-41(20-18-37)69-40-12-2-1-3-13-40)58-63(50(47)56-35-55-49)39-11-9-27-61(34-39)46(66)15-5-4-14-44(64)54-24-6-7-25-59-28-30-60(31-29-59)26-8-10-36-16-21-42-38(32-36)33-62(52(42)68)43-22-23-45(65)57-51(43)67/h1-3,12-13,16-21,32,35,39,43H,4-5,9,11,14-15,22-31,33-34H2,(H,54,64)(H2,53,55,56)(H,57,65,67)/p+1/t39-,43-/m1/s1

AuxInfo 1/1/N:5,6,7,52,51,3,4,2,36,1,37,12,13,50,49,8,9,10,14,15,11,35,34,47,48,46,38,42,43,39,40,16,33,41,17,18,20,22,45,23,24,21,44,32,29,31,19,25,27,26,30,28,61,62,54,53,57,55,63,60,59,58,56,68,65,67,66,64,69/E:(2,3)(12,13)(17,18)(19,20)(28,29)(30,31)/F:m/E:m/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;t3;;d5;s5;;;;d8;s6;d7;d9;s10;;;s1s8d16;;s9d10;s11;s16d21;d12s13;s14d15;s19s20;d19;s19;s21;;;;;s22;s29;s34;;s36;s36;;;;s39;s40;s30s35;s37s41;s2;s3;s4;s31;s32;s49;s50s51;d17s26;s17d27;d25;s26s45s55;s29s30;s28s33s44;s31s38s41;s39s40s46;s27;s32s47;s42s43s48;d28;d29;d30;d31;d32;s23s24;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;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;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s57;s61;s61;s62;s63;/rC:-.8675,1.5033,0;-1.735,2.0008,0;-6.4998,7.5183,0;-6.1568,6.579,0;-9.6421,26.8209,0;-9.2327,25.9085,0;-10.6364,26.9283,0;;-11.6227,21.1301,0;-10.0377,21.8358,0;.868,-.4979,0;-9.8235,25.0953,0;-11.2272,26.115,0;-12.0316,22.0484,0;-10.4466,22.7541,0;.868,1.5137,0;-11.0366,16.6487,0;0,1.0058,0;-10.4196,18.5578,0;-10.6278,21.0285,0;1.736,-.0013,0;1.736,1.0058,0;-10.8238,25.1944,0;-11.4456,22.8651,0;-9.916,19.4298,0;-9.7457,17.8094,0;-11.4045,18.3543,0;2.6938,-.3126,0;6.5714,-.7871,0;5.981,.8443,0;-8.2583,14.8605,0;-6.5436,10.1637,0;2.6938,1.3168,0;5.6261,-1.1292,0;4.8632,-.4827,0;-5.9799,16.2301,0;-6.3256,17.1685,0;-6.6253,15.4594,0;-3.4701,3.9957,0;-4.3331,2.4908,0;-7.9554,16.5734,0;-4.342,4.4957,0;-5.205,2.9908,0;5.0358,.5023,0;-7.3101,17.344,0;-2.6024,2.4982,0;-6.8427,8.4577,0;-5.8139,5.6396,0;-7.9154,13.9211,0;-6.8866,11.1031,0;-7.5725,12.9818,0;-7.2295,12.0424,0;-10.0584,16.8595,0;-11.7096,17.3961,0;-8.931,19.2206,0;-8.8256,18.219,0;6.7536,.2013,0;3.2858,.5022,0;-7.6163,15.6272,0;-3.4699,2.9957,0;-12.0737,19.0974,0;-7.1856,9.397,0;-5.2137,3.9957,0;3.0028,-1.2637,0;7.3343,-1.4336,0;6.1536,1.8293,0;-9.2433,15.0332,0;-5.5586,9.991,0;-11.8524,23.7786,0;-9.3483,27.2254,0;-8.7354,25.857,0;-10.8391,27.3853,0;-.4327,-.2506,0;-11.916,20.7252,0;-9.5405,21.7829,0;.8677,-.9979,0;-9.6188,24.6391,0;-11.7243,26.1687,0;-12.529,22.0992,0;-10.1515,23.1578,0;.868,2.0137,0;-11.1904,16.1729,0;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;-5.5476,16.4814,0;-5.6577,15.8477,0;-6.3256,17.6685,0;-5.8333,17.2563,0;-6.1915,15.2107,0;-6.794,14.9888,0;-2.9776,3.9094,0;-3.3,4.4659,0;-4.653,2.1066,0;-4.0099,2.1093,0;-8.3892,16.3246,0;-8.2765,16.9567,0;-4.0209,4.8791,0;-4.663,4.879,0;-5.698,3.0743,0;-5.3737,2.5201,0;4.9494,.9948,0;-7.1386,17.8137,0;-2.3537,2.932,0;-2.8512,2.0645,0;-6.373,8.6291,0;-7.3124,8.2862,0;-6.2835,5.4681,0;-5.3442,5.8111,0;-8.3851,13.7497,0;-7.4457,14.0926,0;-6.4169,11.2745,0;-7.3562,10.9316,0;-8.0421,12.8103,0;-7.1028,13.1532,0;-6.7598,12.2139,0;-7.6992,11.8709,0;7.2238,.3715,0;-12.5628,18.9934,0;-11.9192,19.573,0;-7.6781,9.4834,0;-5.7057,3.9065,0;

Duplicates CHEMBL5199233_s0_p0_t1;CHEMBL5199233_s0_p7_t0;CHEMBL5199233_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199233_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199233_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199233_s0_p0_t1.sdf

Formula	C₅₂H₅₆N₁₁O₆
MW	931.08
InChIKey	NFXQTTVWGUVASK-RODVXTEENA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	125
Number_Heavy_Atoms	69
Number_Rings	9
Number_Bonds	133
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	17
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	17
Lipinski_Violations	2
XLogP3	0
XLogP	4.37
logP	5.4083
PSA	202.42
MR	279.157
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.87514
PM7_Total_Energy_ev	-10953.74472
PM7_Electronic_Energy_ev	-156502.95246
PM7_Dipole_Debye	34.62042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.371
PM7_LUMO_Energy_ev	-3.083
PM7_COSMO_Area_square_ang	729.8
PM7_COSMO_Volue_cubic_ang	1145.13
PM7_Electron_Affinity_ev	3.083
PM7_Ionization_Energy_ev	10.371
PM7_Energy_Gap_ev	7.288
PM7_Global_Hardness_ev	3.644
PM7_Global_Softness_ev	0.27442371020856204
PM7_Chemical_Potential_ev	-6.727
PM7_Electronigativity_ev	6.727
PM7_Back_Donation_Energy_ev	-0.911
PM7_Electrophilicity_ev	6.209183452250274
OPENEYE_Name	6-[(3~{R})-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidyl]-~{N}-[4-[4-[3-[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1-oxo-isoindolin-5-yl]prop-2-ynyl]piperazin-1-ium-1-yl]but-2-ynyl]-6-oxo-hexanamide
SMILES	C(#CCN1CC[NH+](CC1)CC#CCNC(=O)CCCCC(=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=C(NCC#CC[N@@H+]1CCN(CC1)CC#Cc1ccc2c(c1)CN(C2=O)[C@@H]1CCC(=O)NC1=O)CCCCC(=O)N1CCC[C@H](C1)n1nc(c2c1ncnc2N)c1ccc(cc1)Oc1ccccc1
InChI	1/C52H55N11O6/c53-49-47-48(37-17-19-41(20-18-37)69-40-12-2-1-3-13-40)58-63(50(47)56-35-55-49)39-11-9-27-61(34-39)46(66)15-5-4-14-44(64)54-24-6-7-25-59-28-30-60(31-29-59)26-8-10-36-16-21-42-38(32-36)33-62(52(42)68)43-22-23-45(65)57-51(43)67/h1-3,12-13,16-21,32,35,39,43H,4-5,9,11,14-15,22-31,33-34H2,(H,54,64)(H2,53,55,56)(H,57,65,67)/p+1/fC52H56N11O6/h54,57,59H,53H2/q+1
InChI_3D	1S/C52H55N11O6/c53-49-47-48(37-17-19-41(20-18-37)69-40-12-2-1-3-13-40)58-63(50(47)56-35-55-49)39-11-9-27-61(34-39)46(66)15-5-4-14-44(64)54-24-6-7-25-59-28-30-60(31-29-59)26-8-10-36-16-21-42-38(32-36)33-62(52(42)68)43-22-23-45(65)57-51(43)67/h1-3,12-13,16-21,32,35,39,43H,4-5,9,11,14-15,22-31,33-34H2,(H,54,64)(H2,53,55,56)(H,57,65,67)/p+1/t39-,43-/m1/s1
AuxInfo	1/1/N:5,6,7,52,51,3,4,2,36,1,37,12,13,50,49,8,9,10,14,15,11,35,34,47,48,46,38,42,43,39,40,16,33,41,17,18,20,22,45,23,24,21,44,32,29,31,19,25,27,26,30,28,61,62,54,53,57,55,63,60,59,58,56,68,65,67,66,64,69/E:(2,3)(12,13)(17,18)(19,20)(28,29)(30,31)/F:m/E:m/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;t3;;d5;s5;;;;d8;s6;d7;d9;s10;;;s1s8d16;;s9d10;s11;s16d21;d12s13;s14d15;s19s20;d19;s19;s21;;;;;s22;s29;s34;;s36;s36;;;;s39;s40;s30s35;s37s41;s2;s3;s4;s31;s32;s49;s50s51;d17s26;s17d27;d25;s26s45s55;s29s30;s28s33s44;s31s38s41;s39s40s46;s27;s32s47;s42s43s48;d28;d29;d30;d31;d32;s23s24;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;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;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s57;s61;s61;s62;s63;/rC:-.8675,1.5033,0;-1.735,2.0008,0;-6.4998,7.5183,0;-6.1568,6.579,0;-9.6421,26.8209,0;-9.2327,25.9085,0;-10.6364,26.9283,0;;-11.6227,21.1301,0;-10.0377,21.8358,0;.868,-.4979,0;-9.8235,25.0953,0;-11.2272,26.115,0;-12.0316,22.0484,0;-10.4466,22.7541,0;.868,1.5137,0;-11.0366,16.6487,0;0,1.0058,0;-10.4196,18.5578,0;-10.6278,21.0285,0;1.736,-.0013,0;1.736,1.0058,0;-10.8238,25.1944,0;-11.4456,22.8651,0;-9.916,19.4298,0;-9.7457,17.8094,0;-11.4045,18.3543,0;2.6938,-.3126,0;6.5714,-.7871,0;5.981,.8443,0;-8.2583,14.8605,0;-6.5436,10.1637,0;2.6938,1.3168,0;5.6261,-1.1292,0;4.8632,-.4827,0;-5.9799,16.2301,0;-6.3256,17.1685,0;-6.6253,15.4594,0;-3.4701,3.9957,0;-4.3331,2.4908,0;-7.9554,16.5734,0;-4.342,4.4957,0;-5.205,2.9908,0;5.0358,.5023,0;-7.3101,17.344,0;-2.6024,2.4982,0;-6.8427,8.4577,0;-5.8139,5.6396,0;-7.9154,13.9211,0;-6.8866,11.1031,0;-7.5725,12.9818,0;-7.2295,12.0424,0;-10.0584,16.8595,0;-11.7096,17.3961,0;-8.931,19.2206,0;-8.8256,18.219,0;6.7536,.2013,0;3.2858,.5022,0;-7.6163,15.6272,0;-3.4699,2.9957,0;-12.0737,19.0974,0;-7.1856,9.397,0;-5.2137,3.9957,0;3.0028,-1.2637,0;7.3343,-1.4336,0;6.1536,1.8293,0;-9.2433,15.0332,0;-5.5586,9.991,0;-11.8524,23.7786,0;-9.3483,27.2254,0;-8.7354,25.857,0;-10.8391,27.3853,0;-.4327,-.2506,0;-11.916,20.7252,0;-9.5405,21.7829,0;.8677,-.9979,0;-9.6188,24.6391,0;-11.7243,26.1687,0;-12.529,22.0992,0;-10.1515,23.1578,0;.868,2.0137,0;-11.1904,16.1729,0;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;-5.5476,16.4814,0;-5.6577,15.8477,0;-6.3256,17.6685,0;-5.8333,17.2563,0;-6.1915,15.2107,0;-6.794,14.9888,0;-2.9776,3.9094,0;-3.3,4.4659,0;-4.653,2.1066,0;-4.0099,2.1093,0;-8.3892,16.3246,0;-8.2765,16.9567,0;-4.0209,4.8791,0;-4.663,4.879,0;-5.698,3.0743,0;-5.3737,2.5201,0;4.9494,.9948,0;-7.1386,17.8137,0;-2.3537,2.932,0;-2.8512,2.0645,0;-6.373,8.6291,0;-7.3124,8.2862,0;-6.2835,5.4681,0;-5.3442,5.8111,0;-8.3851,13.7497,0;-7.4457,14.0926,0;-6.4169,11.2745,0;-7.3562,10.9316,0;-8.0421,12.8103,0;-7.1028,13.1532,0;-6.7598,12.2139,0;-7.6992,11.8709,0;7.2238,.3715,0;-12.5628,18.9934,0;-11.9192,19.573,0;-7.6781,9.4834,0;-5.7057,3.9065,0;
Duplicates	CHEMBL5199233_s0_p0_t1;CHEMBL5199233_s0_p7_t0;CHEMBL5199233_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199233_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199233_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199233_s0_p0_t1.sdf