CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193859_s0_p0_t0 (2536409)

Formula C₅₁H₅₃N₁₁O₆

MW 916.05

InChIKey ARVCEYIICUOCKC-FUXIUBTGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 122

Number_Heavy_Atoms 68

Number_Rings 9

Number_Bonds 130

Rotat_Bonds 16

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 17

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 17

Lipinski_Violations 2

XLogP3 0

XLogP 3.88

logP 5.0182

PSA 204.12

MR 274.35

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.81629

PM7_Total_Energy_ev -10795.65359

PM7_Electronic_Energy_ev -144050.98395

PM7_Dipole_Debye 4.49791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.056

PM7_LUMO_Energy_ev -1.01

PM7_COSMO_Area_square_ang 824.24

PM7_COSMO_Volue_cubic_ang 1123.9

PM7_Electron_Affinity_ev 1.01

PM7_Ionization_Energy_ev 9.056

PM7_Energy_Gap_ev 8.046

PM7_Global_Hardness_ev 4.023

PM7_Global_Softness_ev 0.24857071836937608

PM7_Chemical_Potential_ev -5.033

PM7_Electronigativity_ev 5.033

PM7_Back_Donation_Energy_ev -1.00575

PM7_Electrophilicity_ev 3.1482834949043004

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

SMILES C(#CCN1CCN(CC1)CC#CCNC(=O)CCCC(=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=C(NCC#CCN1CCN(CC1)CC#Cc1ccc2c(c1)CN(C2=O)[C@H]1CCC(=O)NC1=O)CCCC(=O)N1CCC[C@H](C1)n1[nH]c(c2c1ncnc2N)c1ccc(cc1)Oc1ccccc1

InChI 1/C51H53N11O6/c52-48-46-47(36-16-18-40(19-17-36)68-39-11-2-1-3-12-39)57-62(49(46)55-34-54-48)38-10-8-26-60(33-38)45(65)14-6-13-43(63)53-23-4-5-24-58-27-29-59(30-28-58)25-7-9-35-15-20-41-37(31-35)32-61(51(41)67)42-21-22-44(64)56-50(42)66/h1-3,11-12,15-20,31,34,38,42H,6,8,10,13-14,21-30,32-33H2,(H,53,63)(H2,52,54,55)(H,56,64,66)/f/h53,56H,52H2

InChI_3D 1S/C51H54N11O6/c52-48-46-47(36-16-18-40(19-17-36)68-39-11-2-1-3-12-39)57-62(49(46)55-34-54-48)38-10-8-26-60(33-38)45(65)14-6-13-43(63)53-23-4-5-24-58-27-29-59(30-28-58)25-7-9-35-15-20-41-37(31-35)32-61(51(41)67)42-21-22-44(64)56-50(42)66/h1-3,11-12,15-20,31,34,38,42,57H,6,8,10,13-14,21-30,32-33H2,(H,53,63)(H2,52,54,55)(H,56,64,66)/t38-,42+/m1/s1

AuxInfo 1/1/N:5,6,7,4,3,51,2,36,1,37,12,13,50,49,8,9,10,14,15,11,35,34,48,47,46,38,41,42,39,40,16,33,43,17,18,20,22,45,23,24,21,44,32,29,31,19,25,27,26,30,28,61,62,54,53,56,52,60,59,58,57,55,67,64,66,65,63,68/E:(2,3)(11,12)(16,17)(18,19)(27,28)(29,30)/F:m/E:m/CRV:62.5/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NNN+NNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;t3;;d5;s5;;;;d8;s6;d7;d9;s10;;;s1s8d16;;s9d10;s11;s16d21;d12s13;s14d15;d19s20;s19;s19;s21;;;;;s22;s29;s34;;s36;s36;;;s39;s40;;s30s35;s37s43;s2;s3;s4;s31;s32;s49s50;s25;d17s26;s17d27;d26s45s52;s29s30;s28s33s44;s31s38s43;s39s40s46;s41s42s47;s27;s32s48;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;s56;s61;s61;s62;/rC:-.8675,1.5033,0;-1.735,2.0008,0;-6.9487,4.9907,0;-7.8161,5.4882,0;-13.1718,-9.7371,0;-13.2464,-8.7399,0;-12.2734,-10.1764,0;;-9.3734,-5.0596,0;-11.1039,-5.184,0;.868,-.4979,0;-12.4142,-8.1762,0;-11.4412,-9.6126,0;-9.3013,-6.0622,0;-11.0318,-6.1866,0;.868,1.5137,0;-8.3999,-.6461,0;0,1.0058,0;-9.6295,-2.2314,0;-10.2743,-4.6256,0;1.736,-.0013,0;1.736,1.0058,0;-11.5073,-8.6097,0;-10.1301,-6.6308,0;-10.3998,-2.8801,0;-10.0086,-1.2984,0;-8.6342,-2.3752,0;2.6938,-.3126,0;6.5714,-.7871,0;5.981,.8443,0;-10.404,1.9806,0;-10.4157,5.9806,0;2.6938,1.3168,0;5.6261,-1.1292,0;4.8632,-.4827,0;-13.0125,1.4679,0;-13.0067,.4678,0;-12.1435,1.973,0;-4.3331,2.4908,0;-3.4701,3.9957,0;-5.205,2.9908,0;-4.342,4.4957,0;-11.2716,.473,0;5.0358,.5023,0;-12.1407,-.0322,0;-2.6024,2.4982,0;-6.0812,4.4932,0;-8.6836,5.9856,0;-10.4069,2.9806,0;-10.4128,4.9806,0;-10.4098,3.9806,0;-11.2549,-2.3483,0;-9.3914,-.5116,0;-8.0212,-1.5779,0;-11.0132,-1.3706,0;6.7536,.2013,0;3.2858,.5022,0;-11.2686,1.4781,0;-3.4699,2.9957,0;-5.2137,3.9957,0;-8.2577,-3.3016,0;-9.5511,6.4831,0;3.0028,-1.2637,0;7.3343,-1.4336,0;6.1536,1.8293,0;-9.5365,1.4831,0;-11.2831,6.4781,0;-10.0584,-7.6282,0;-13.5858,-10.0175,0;-13.6966,-8.5222,0;-12.2383,-10.6751,0;-.4327,-.2506,0;-8.9598,-4.7786,0;-11.5534,-4.9651,0;.8677,-.9979,0;-12.4515,-7.6775,0;-10.992,-9.8323,0;-8.8508,-6.2792,0;-11.4466,-6.4658,0;.868,2.0137,0;-8.0934,-.251,0;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;-13.5045,1.3786,0;-13.1854,1.937,0;-13.1768,-.0023,0;-13.4994,.5528,0;-12.4667,2.3544,0;-11.8247,2.3582,0;-4.0099,2.1093,0;-4.653,2.1066,0;-3.3,4.4659,0;-2.9776,3.9094,0;-5.3737,2.5201,0;-5.698,3.0743,0;-4.663,4.879,0;-4.0209,4.8791,0;-10.7791,.5593,0;-11.1001,.0033,0;4.9494,.9948,0;-12.4617,-.4155,0;-2.8512,2.0645,0;-2.3537,2.932,0;-5.8324,4.927,0;-6.3299,4.0595,0;-8.9324,5.5519,0;-8.4349,6.4194,0;-9.9069,2.9821,0;-10.9069,2.9792,0;-10.9128,4.9792,0;-9.9128,4.9821,0;-9.9098,3.9821,0;-10.9098,3.9792,0;7.2238,.3715,0;-7.7625,-3.3702,0;-8.5648,-3.6962,0;-9.5526,6.9831,0;

Duplicates CHEMBL5193859_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193859_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193859_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193859_s0_p0_t0.sdf

Formula	C₅₁H₅₃N₁₁O₆
MW	916.05
InChIKey	ARVCEYIICUOCKC-FUXIUBTGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	122
Number_Heavy_Atoms	68
Number_Rings	9
Number_Bonds	130
Rotat_Bonds	16
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	17
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	17
Lipinski_Violations	2
XLogP3	0
XLogP	3.88
logP	5.0182
PSA	204.12
MR	274.35
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.81629
PM7_Total_Energy_ev	-10795.65359
PM7_Electronic_Energy_ev	-144050.98395
PM7_Dipole_Debye	4.49791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.056
PM7_LUMO_Energy_ev	-1.01
PM7_COSMO_Area_square_ang	824.24
PM7_COSMO_Volue_cubic_ang	1123.9
PM7_Electron_Affinity_ev	1.01
PM7_Ionization_Energy_ev	9.056
PM7_Energy_Gap_ev	8.046
PM7_Global_Hardness_ev	4.023
PM7_Global_Softness_ev	0.24857071836937608
PM7_Chemical_Potential_ev	-5.033
PM7_Electronigativity_ev	5.033
PM7_Back_Donation_Energy_ev	-1.00575
PM7_Electrophilicity_ev	3.1482834949043004
OPENEYE_Name	5-[(3~{R})-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-ium-2-id-1-yl]-1-piperidyl]-~{N}-[4-[4-[3-[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1-oxo-isoindolin-5-yl]prop-2-ynyl]piperazin-1-yl]but-2-ynyl]-5-oxo-pentanamide
SMILES	C(#CCN1CCN(CC1)CC#CCNC(=O)CCCC(=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=C(NCC#CCN1CCN(CC1)CC#Cc1ccc2c(c1)CN(C2=O)[C@H]1CCC(=O)NC1=O)CCCC(=O)N1CCC[C@H](C1)n1[nH]c(c2c1ncnc2N)c1ccc(cc1)Oc1ccccc1
InChI	1/C51H53N11O6/c52-48-46-47(36-16-18-40(19-17-36)68-39-11-2-1-3-12-39)57-62(49(46)55-34-54-48)38-10-8-26-60(33-38)45(65)14-6-13-43(63)53-23-4-5-24-58-27-29-59(30-28-58)25-7-9-35-15-20-41-37(31-35)32-61(51(41)67)42-21-22-44(64)56-50(42)66/h1-3,11-12,15-20,31,34,38,42H,6,8,10,13-14,21-30,32-33H2,(H,53,63)(H2,52,54,55)(H,56,64,66)/f/h53,56H,52H2
InChI_3D	1S/C51H54N11O6/c52-48-46-47(36-16-18-40(19-17-36)68-39-11-2-1-3-12-39)57-62(49(46)55-34-54-48)38-10-8-26-60(33-38)45(65)14-6-13-43(63)53-23-4-5-24-58-27-29-59(30-28-58)25-7-9-35-15-20-41-37(31-35)32-61(51(41)67)42-21-22-44(64)56-50(42)66/h1-3,11-12,15-20,31,34,38,42,57H,6,8,10,13-14,21-30,32-33H2,(H,53,63)(H2,52,54,55)(H,56,64,66)/t38-,42+/m1/s1
AuxInfo	1/1/N:5,6,7,4,3,51,2,36,1,37,12,13,50,49,8,9,10,14,15,11,35,34,48,47,46,38,41,42,39,40,16,33,43,17,18,20,22,45,23,24,21,44,32,29,31,19,25,27,26,30,28,61,62,54,53,56,52,60,59,58,57,55,67,64,66,65,63,68/E:(2,3)(11,12)(16,17)(18,19)(27,28)(29,30)/F:m/E:m/CRV:62.5/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NNN+NNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;t3;;d5;s5;;;;d8;s6;d7;d9;s10;;;s1s8d16;;s9d10;s11;s16d21;d12s13;s14d15;d19s20;s19;s19;s21;;;;;s22;s29;s34;;s36;s36;;;s39;s40;;s30s35;s37s43;s2;s3;s4;s31;s32;s49s50;s25;d17s26;s17d27;d26s45s52;s29s30;s28s33s44;s31s38s43;s39s40s46;s41s42s47;s27;s32s48;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;s56;s61;s61;s62;/rC:-.8675,1.5033,0;-1.735,2.0008,0;-6.9487,4.9907,0;-7.8161,5.4882,0;-13.1718,-9.7371,0;-13.2464,-8.7399,0;-12.2734,-10.1764,0;;-9.3734,-5.0596,0;-11.1039,-5.184,0;.868,-.4979,0;-12.4142,-8.1762,0;-11.4412,-9.6126,0;-9.3013,-6.0622,0;-11.0318,-6.1866,0;.868,1.5137,0;-8.3999,-.6461,0;0,1.0058,0;-9.6295,-2.2314,0;-10.2743,-4.6256,0;1.736,-.0013,0;1.736,1.0058,0;-11.5073,-8.6097,0;-10.1301,-6.6308,0;-10.3998,-2.8801,0;-10.0086,-1.2984,0;-8.6342,-2.3752,0;2.6938,-.3126,0;6.5714,-.7871,0;5.981,.8443,0;-10.404,1.9806,0;-10.4157,5.9806,0;2.6938,1.3168,0;5.6261,-1.1292,0;4.8632,-.4827,0;-13.0125,1.4679,0;-13.0067,.4678,0;-12.1435,1.973,0;-4.3331,2.4908,0;-3.4701,3.9957,0;-5.205,2.9908,0;-4.342,4.4957,0;-11.2716,.473,0;5.0358,.5023,0;-12.1407,-.0322,0;-2.6024,2.4982,0;-6.0812,4.4932,0;-8.6836,5.9856,0;-10.4069,2.9806,0;-10.4128,4.9806,0;-10.4098,3.9806,0;-11.2549,-2.3483,0;-9.3914,-.5116,0;-8.0212,-1.5779,0;-11.0132,-1.3706,0;6.7536,.2013,0;3.2858,.5022,0;-11.2686,1.4781,0;-3.4699,2.9957,0;-5.2137,3.9957,0;-8.2577,-3.3016,0;-9.5511,6.4831,0;3.0028,-1.2637,0;7.3343,-1.4336,0;6.1536,1.8293,0;-9.5365,1.4831,0;-11.2831,6.4781,0;-10.0584,-7.6282,0;-13.5858,-10.0175,0;-13.6966,-8.5222,0;-12.2383,-10.6751,0;-.4327,-.2506,0;-8.9598,-4.7786,0;-11.5534,-4.9651,0;.8677,-.9979,0;-12.4515,-7.6775,0;-10.992,-9.8323,0;-8.8508,-6.2792,0;-11.4466,-6.4658,0;.868,2.0137,0;-8.0934,-.251,0;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;-13.5045,1.3786,0;-13.1854,1.937,0;-13.1768,-.0023,0;-13.4994,.5528,0;-12.4667,2.3544,0;-11.8247,2.3582,0;-4.0099,2.1093,0;-4.653,2.1066,0;-3.3,4.4659,0;-2.9776,3.9094,0;-5.3737,2.5201,0;-5.698,3.0743,0;-4.663,4.879,0;-4.0209,4.8791,0;-10.7791,.5593,0;-11.1001,.0033,0;4.9494,.9948,0;-12.4617,-.4155,0;-2.8512,2.0645,0;-2.3537,2.932,0;-5.8324,4.927,0;-6.3299,4.0595,0;-8.9324,5.5519,0;-8.4349,6.4194,0;-9.9069,2.9821,0;-10.9069,2.9792,0;-10.9128,4.9792,0;-9.9128,4.9821,0;-9.9098,3.9821,0;-10.9098,3.9792,0;7.2238,.3715,0;-7.7625,-3.3702,0;-8.5648,-3.6962,0;-9.5526,6.9831,0;
Duplicates	CHEMBL5193859_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193859_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193859_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193859_s0_p0_t0.sdf