CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199518_s0_p7 (2542490)

Formula C₄₇H₅₁N₁₀O₆

MW 851.98

InChIKey BOATUZQZENVHDX-KBTLJIRONA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 114

Number_Heavy_Atoms 63

Number_Rings 8

Number_Bonds 121

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 16

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP 4.08

logP 6.05558

PSA 201.38

MR 251.772

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.33015

PM7_Total_Energy_ev -10088.6025

PM7_Electronic_Energy_ev -132744.95451

PM7_Dipole_Debye 29.8394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.245

PM7_LUMO_Energy_ev -4.22

PM7_COSMO_Area_square_ang 727.51

PM7_COSMO_Volue_cubic_ang 1028.39

PM7_Electron_Affinity_ev 4.22

PM7_Ionization_Energy_ev 10.245

PM7_Energy_Gap_ev 6.025

PM7_Global_Hardness_ev 3.0125

PM7_Global_Softness_ev 0.33195020746887965

PM7_Chemical_Potential_ev -7.2325

PM7_Electronigativity_ev 7.2325

PM7_Back_Donation_Energy_ev -0.753125

PM7_Electrophilicity_ev 8.6820010373444

OPENEYE_Name 4-[4-[4-[benzylcarbamoyl-[4-[(5-cyano-2-pyridyl)amino]cyclohexyl]amino]phenyl]piperazin-1-ium-1-yl]-~{N}-[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]butanamide

SMILES C(#N)c1ccc(nc1)NC2CCC(CC2)N(c3ccc(cc3)N4CC[NH+](CC4)CCCC(=O)Nc5cccc6c5C(=O)N(C6=O)C7C(=O)NC(=O)CC7)C(=O)NCc8ccccc8

Canonical_SMILES N#Cc1ccc(nc1)N[C@@H]1CC[C@H](CC1)N(c1ccc(cc1)N1CC[N@H+](CC1)CCCC(=O)Nc1cccc2c1C(=O)N(C2=O)[C@@H]1CCC(=O)NC1=O)C(=O)NCc1ccccc1

InChI 1/C47H50N10O6/c48-28-32-11-21-40(49-30-32)51-33-12-14-35(15-13-33)56(47(63)50-29-31-6-2-1-3-7-31)36-18-16-34(17-19-36)55-26-24-54(25-27-55)23-5-10-41(58)52-38-9-4-8-37-43(38)46(62)57(45(37)61)39-20-22-42(59)53-44(39)60/h1-4,6-9,11,16-19,21,30,33,35,39H,5,10,12-15,20,22-27,29H2,(H,49,51)(H,50,63)(H,52,58)(H,53,59,60)/p+1/fC47H51N10O6/h50-54H/q+1

InChI_3D 1S/C47H50N10O6/c48-28-32-11-21-40(49-30-32)51-33-12-14-35(15-13-33)56(47(63)50-29-31-6-2-1-3-7-31)36-18-16-34(17-19-36)55-26-24-54(25-27-55)23-5-10-41(58)52-38-9-4-8-37-43(38)46(62)57(45(37)61)39-20-22-42(59)53-44(39)60/h1-4,6-9,11,16-19,21,30,33,35,39H,5,10,12-15,20,22-27,29H2,(H,49,51)(H,50,63)(H,52,58)(H,53,59,60)/p+1/t33-,35-,39-/m1/s1

AuxInfo 1/1/N:2,3,4,5,46,8,9,7,12,45,6,33,34,35,36,10,11,13,14,32,15,31,47,39,40,37,38,1,44,16,20,17,42,21,43,22,18,23,41,24,29,27,19,28,25,26,30,48,49,56,55,54,50,53,51,57,52,62,60,61,58,59,63/E:(2,3)(6,7)(12,13)(14,15)(16,17)(18,19)(24,25)(26,27)/F:m/E:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s3;d4;;;s5;d10;s11;d6;;s1s6d16;s7;d18;d8s9;s10d11;s13d14;d12s19;s15;s18;s19;;;;;s27;s31;;;s33;s34;;;s37;s38;s28s32;s33s34;s35s36;s20;s29;s45;s46;t1;s16d24;s27s28;s21s37s38;s25s26s41;s39s40s47;s23s29;s24s42;s30s44;s22s30s43;d25;d26;d27;d28;d29;d30;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s44;s45;s45;s46;s46;s47;s47;s50;s54;s55;s56;s53;/rC:6.4615,-21.1614,0;9.6314,-11.1169,0;8.9898,-10.3499,0;9.2934,-12.0581,0;;6.1445,-19.4578,0;.868,.5079,0;8.0001,-10.5258,0;8.3037,-12.234,0;1.593,-10.9957,0;2.9206,-9.8787,0;0,-1.0058,0;2.2402,-11.7649,0;3.5678,-10.6478,0;5.4984,-18.6946,0;4.8234,-20.5827,0;5.8121,-20.401,0;1.736,0,0;1.736,-1.0071,0;7.652,-11.4687,0;1.9365,-10.0565,0;3.2309,-11.5948,0;.868,-1.5037,0;4.5098,-18.8763,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;.0011,-3.0032,0;5.3421,-12.7589,0;5.626,1.128,0;4.863,.4815,0;5.0976,-15.6996,0;3.4693,-16.2985,0;4.7507,-14.7562,0;3.1223,-15.355,0;1.636,-8.3521,0;.3086,-9.4691,0;.9889,-7.5831,0;-.3385,-8.7,0;5.0358,-.5035,0;4.4552,-16.466,0;3.7613,-14.5791,0;6.6674,-11.6437,0;.0006,-4.0032,0;0,-5.0032,0;-.0006,-6.0032,0;7.1109,-21.9218,0;4.1673,-19.8213,0;6.7536,-.2023,0;1.2927,-9.2914,0;3.2858,-.5036,0;-.0016,-7.7532,0;.8674,-2.5037,0;3.8637,-18.113,0;5.6829,-11.8187,0;4.3576,-12.9339,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-.8646,-2.5027,0;5.986,-13.524,0;10.1237,-11.0294,0;9.1608,-9.88,0;9.6158,-12.4402,0;-.4337,.2487,0;6.6363,-19.3674,0;.868,1.0079,0;7.6793,-10.1422,0;8.1347,-12.7046,0;1.1006,-11.0825,0;3.0903,-9.4083,0;-.4327,-1.2564,0;2.0685,-12.2344,0;4.0598,-10.5589,0;5.6667,-18.2237,0;4.6572,-21.0543,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;5.4196,-16.0822,0;5.5301,-15.4486,0;2.9772,-16.3874,0;3.4719,-16.7985,0;5.243,-14.6687,0;4.751,-14.2562,0;2.7981,-14.9744,0;2.6906,-15.6073,0;2.0689,-8.6024,0;1.9572,-7.969,0;-.1238,-9.72,0;.4811,-9.9384,0;1.4221,-7.3333,0;.8191,-7.1128,0;-.7728,-8.4523,0;-.6586,-9.0841,0;4.9495,-.996,0;4.8888,-16.715,0;3.3269,-14.3314,0;6.58,-11.1514,0;6.7549,-12.136,0;-.4994,-4.0029,0;.5006,-4.0035,0;-.5,-5.0029,0;.5,-5.0035,0;-.5006,-6.0029,0;.4994,-6.0035,0;7.2238,-.3724,0;1.3003,-2.7539,0;3.3717,-18.2019,0;5.361,-11.4361,0;-.4942,-7.668,0;

Duplicates CHEMBL5199518_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199518_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199518_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199518_s0_p7.sdf

Formula	C₄₇H₅₁N₁₀O₆
MW	851.98
InChIKey	BOATUZQZENVHDX-KBTLJIRONA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	114
Number_Heavy_Atoms	63
Number_Rings	8
Number_Bonds	121
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	16
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	4.08
logP	6.05558
PSA	201.38
MR	251.772
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.33015
PM7_Total_Energy_ev	-10088.6025
PM7_Electronic_Energy_ev	-132744.95451
PM7_Dipole_Debye	29.8394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.245
PM7_LUMO_Energy_ev	-4.22
PM7_COSMO_Area_square_ang	727.51
PM7_COSMO_Volue_cubic_ang	1028.39
PM7_Electron_Affinity_ev	4.22
PM7_Ionization_Energy_ev	10.245
PM7_Energy_Gap_ev	6.025
PM7_Global_Hardness_ev	3.0125
PM7_Global_Softness_ev	0.33195020746887965
PM7_Chemical_Potential_ev	-7.2325
PM7_Electronigativity_ev	7.2325
PM7_Back_Donation_Energy_ev	-0.753125
PM7_Electrophilicity_ev	8.6820010373444
OPENEYE_Name	4-[4-[4-[benzylcarbamoyl-[4-[(5-cyano-2-pyridyl)amino]cyclohexyl]amino]phenyl]piperazin-1-ium-1-yl]-~{N}-[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]butanamide
SMILES	C(#N)c1ccc(nc1)NC2CCC(CC2)N(c3ccc(cc3)N4CC[NH+](CC4)CCCC(=O)Nc5cccc6c5C(=O)N(C6=O)C7C(=O)NC(=O)CC7)C(=O)NCc8ccccc8
Canonical_SMILES	N#Cc1ccc(nc1)N[C@@H]1CC[C@H](CC1)N(c1ccc(cc1)N1CC[N@H+](CC1)CCCC(=O)Nc1cccc2c1C(=O)N(C2=O)[C@@H]1CCC(=O)NC1=O)C(=O)NCc1ccccc1
InChI	1/C47H50N10O6/c48-28-32-11-21-40(49-30-32)51-33-12-14-35(15-13-33)56(47(63)50-29-31-6-2-1-3-7-31)36-18-16-34(17-19-36)55-26-24-54(25-27-55)23-5-10-41(58)52-38-9-4-8-37-43(38)46(62)57(45(37)61)39-20-22-42(59)53-44(39)60/h1-4,6-9,11,16-19,21,30,33,35,39H,5,10,12-15,20,22-27,29H2,(H,49,51)(H,50,63)(H,52,58)(H,53,59,60)/p+1/fC47H51N10O6/h50-54H/q+1
InChI_3D	1S/C47H50N10O6/c48-28-32-11-21-40(49-30-32)51-33-12-14-35(15-13-33)56(47(63)50-29-31-6-2-1-3-7-31)36-18-16-34(17-19-36)55-26-24-54(25-27-55)23-5-10-41(58)52-38-9-4-8-37-43(38)46(62)57(45(37)61)39-20-22-42(59)53-44(39)60/h1-4,6-9,11,16-19,21,30,33,35,39H,5,10,12-15,20,22-27,29H2,(H,49,51)(H,50,63)(H,52,58)(H,53,59,60)/p+1/t33-,35-,39-/m1/s1
AuxInfo	1/1/N:2,3,4,5,46,8,9,7,12,45,6,33,34,35,36,10,11,13,14,32,15,31,47,39,40,37,38,1,44,16,20,17,42,21,43,22,18,23,41,24,29,27,19,28,25,26,30,48,49,56,55,54,50,53,51,57,52,62,60,61,58,59,63/E:(2,3)(6,7)(12,13)(14,15)(16,17)(18,19)(24,25)(26,27)/F:m/E:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s3;d4;;;s5;d10;s11;d6;;s1s6d16;s7;d18;d8s9;s10d11;s13d14;d12s19;s15;s18;s19;;;;;s27;s31;;;s33;s34;;;s37;s38;s28s32;s33s34;s35s36;s20;s29;s45;s46;t1;s16d24;s27s28;s21s37s38;s25s26s41;s39s40s47;s23s29;s24s42;s30s44;s22s30s43;d25;d26;d27;d28;d29;d30;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s44;s45;s45;s46;s46;s47;s47;s50;s54;s55;s56;s53;/rC:6.4615,-21.1614,0;9.6314,-11.1169,0;8.9898,-10.3499,0;9.2934,-12.0581,0;;6.1445,-19.4578,0;.868,.5079,0;8.0001,-10.5258,0;8.3037,-12.234,0;1.593,-10.9957,0;2.9206,-9.8787,0;0,-1.0058,0;2.2402,-11.7649,0;3.5678,-10.6478,0;5.4984,-18.6946,0;4.8234,-20.5827,0;5.8121,-20.401,0;1.736,0,0;1.736,-1.0071,0;7.652,-11.4687,0;1.9365,-10.0565,0;3.2309,-11.5948,0;.868,-1.5037,0;4.5098,-18.8763,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;.0011,-3.0032,0;5.3421,-12.7589,0;5.626,1.128,0;4.863,.4815,0;5.0976,-15.6996,0;3.4693,-16.2985,0;4.7507,-14.7562,0;3.1223,-15.355,0;1.636,-8.3521,0;.3086,-9.4691,0;.9889,-7.5831,0;-.3385,-8.7,0;5.0358,-.5035,0;4.4552,-16.466,0;3.7613,-14.5791,0;6.6674,-11.6437,0;.0006,-4.0032,0;0,-5.0032,0;-.0006,-6.0032,0;7.1109,-21.9218,0;4.1673,-19.8213,0;6.7536,-.2023,0;1.2927,-9.2914,0;3.2858,-.5036,0;-.0016,-7.7532,0;.8674,-2.5037,0;3.8637,-18.113,0;5.6829,-11.8187,0;4.3576,-12.9339,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-.8646,-2.5027,0;5.986,-13.524,0;10.1237,-11.0294,0;9.1608,-9.88,0;9.6158,-12.4402,0;-.4337,.2487,0;6.6363,-19.3674,0;.868,1.0079,0;7.6793,-10.1422,0;8.1347,-12.7046,0;1.1006,-11.0825,0;3.0903,-9.4083,0;-.4327,-1.2564,0;2.0685,-12.2344,0;4.0598,-10.5589,0;5.6667,-18.2237,0;4.6572,-21.0543,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;5.4196,-16.0822,0;5.5301,-15.4486,0;2.9772,-16.3874,0;3.4719,-16.7985,0;5.243,-14.6687,0;4.751,-14.2562,0;2.7981,-14.9744,0;2.6906,-15.6073,0;2.0689,-8.6024,0;1.9572,-7.969,0;-.1238,-9.72,0;.4811,-9.9384,0;1.4221,-7.3333,0;.8191,-7.1128,0;-.7728,-8.4523,0;-.6586,-9.0841,0;4.9495,-.996,0;4.8888,-16.715,0;3.3269,-14.3314,0;6.58,-11.1514,0;6.7549,-12.136,0;-.4994,-4.0029,0;.5006,-4.0035,0;-.5,-5.0029,0;.5,-5.0035,0;-.5006,-6.0029,0;.4994,-6.0035,0;7.2238,-.3724,0;1.3003,-2.7539,0;3.3717,-18.2019,0;5.361,-11.4361,0;-.4942,-7.668,0;
Duplicates	CHEMBL5199518_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199518_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199518_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199518_s0_p7.sdf