CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199518_s0_p0 (2542489)

Formula C₄₇H₅₀N₁₀O₆

MW 850.98

InChIKey BOATUZQZENVHDX-LECDDFFLNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 63

Number_Rings 8

Number_Bonds 120

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 16

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP 4.08

logP 5.84138

PSA 200.18

MR 250.809

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.73607

PM7_Total_Energy_ev -10081.72451

PM7_Electronic_Energy_ev -130315.09235

PM7_Dipole_Debye 10.83888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.941

PM7_LUMO_Energy_ev -1.704

PM7_COSMO_Area_square_ang 742.34

PM7_COSMO_Volue_cubic_ang 1024.73

PM7_Electron_Affinity_ev 1.704

PM7_Ionization_Energy_ev 7.941

PM7_Energy_Gap_ev 6.237

PM7_Global_Hardness_ev 3.1185

PM7_Global_Softness_ev 0.320666987333654

PM7_Chemical_Potential_ev -4.8225

PM7_Electronigativity_ev 4.8225

PM7_Back_Donation_Energy_ev -0.779625

PM7_Electrophilicity_ev 3.7287968975468977

OPENEYE_Name 4-[4-[4-[benzylcarbamoyl-[4-[(5-cyano-2-pyridyl)amino]cyclohexyl]amino]phenyl]piperazin-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)N4CCN(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)N1CCN(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)/f/h50-53H

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)/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:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-3.6966,-21.4217,0;5.1991,-15.7819,0;5.2025,-14.7819,0;4.3342,-16.284,0;;-2.8414,-19.9146,0;.868,.5079,0;4.3323,-14.2788,0;3.464,-15.7809,0;-.8706,-10.5104,0;.8644,-10.5114,0;0,-1.0058,0;-.8712,-11.5156,0;.8638,-11.5166,0;-2.8438,-18.9146,0;-4.5765,-19.9238,0;-3.7033,-20.4218,0;1.736,0,0;1.736,-1.0071,0;3.4586,-14.7758,0;-.0028,-10.0134,0;-.004,-12.0238,0;.868,-1.5037,0;-3.717,-18.4167,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;.0011,-3.0032,0;.8608,-14.2743,0;5.626,1.128,0;4.863,.4815,0;-1.2208,-16.3659,0;-2.852,-15.7748,0;-.8784,-15.4208,0;-2.5096,-14.8297,0;.8654,-8.5163,0;-.8694,-8.5153,0;.866,-7.5112,0;-.8688,-7.5102,0;5.0358,-.5035,0;-2.2059,-16.5381,0;-1.521,-14.648,0;2.5928,-14.2753,0;.0006,-4.0032,0;0,-5.0032,0;-.0006,-6.0032,0;-3.6898,-22.4217,0;-4.5878,-18.9187,0;6.7536,-.2023,0;-.0023,-9.0134,0;3.2858,-.5036,0;-.0011,-7.0032,0;.8674,-2.5037,0;-3.7194,-17.4167,0;1.7271,-13.7748,0;-.0049,-13.7738,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-.8646,-2.5027,0;.8602,-15.2743,0;5.632,-16.0322,0;5.6361,-14.5328,0;4.3346,-16.784,0;-.4337,.2487,0;-2.4071,-20.1623,0;.868,1.0079,0;4.3341,-13.7788,0;3.0315,-16.0319,0;-1.3031,-10.2595,0;1.2972,-10.261,0;-.4327,-1.2564,0;-1.3051,-11.7641,0;1.2974,-11.7656,0;-2.4118,-18.6629,0;-5.0074,-20.1774,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-1.2211,-16.8659,0;-.7284,-16.4525,0;-3.2856,-15.5258,0;-3.1721,-16.1589,0;-.4455,-15.6711,0;-.556,-15.0386,0;-2.5122,-14.3297,0;-3.0022,-14.7446,0;1.0353,-8.9866,0;1.358,-8.4302,0;-1.3618,-8.4287,0;-1.0398,-8.9854,0;1.3582,-7.5992,0;1.0391,-7.0421,0;-1.0414,-7.0409,0;-1.3611,-7.5977,0;4.9495,-.996,0;-2.0347,-17.0078,0;-1.6936,-14.1787,0;2.8431,-13.8424,0;2.3426,-14.7081,0;-.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;-4.153,-17.1677,0;1.7274,-13.2748,0;

Duplicates CHEMBL5199518_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199518_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199518_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199518_s0_p0.sdf

Formula	C₄₇H₅₀N₁₀O₆
MW	850.98
InChIKey	BOATUZQZENVHDX-LECDDFFLNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	63
Number_Rings	8
Number_Bonds	120
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	16
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	4.08
logP	5.84138
PSA	200.18
MR	250.809
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.73607
PM7_Total_Energy_ev	-10081.72451
PM7_Electronic_Energy_ev	-130315.09235
PM7_Dipole_Debye	10.83888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.941
PM7_LUMO_Energy_ev	-1.704
PM7_COSMO_Area_square_ang	742.34
PM7_COSMO_Volue_cubic_ang	1024.73
PM7_Electron_Affinity_ev	1.704
PM7_Ionization_Energy_ev	7.941
PM7_Energy_Gap_ev	6.237
PM7_Global_Hardness_ev	3.1185
PM7_Global_Softness_ev	0.320666987333654
PM7_Chemical_Potential_ev	-4.8225
PM7_Electronigativity_ev	4.8225
PM7_Back_Donation_Energy_ev	-0.779625
PM7_Electrophilicity_ev	3.7287968975468977
OPENEYE_Name	4-[4-[4-[benzylcarbamoyl-[4-[(5-cyano-2-pyridyl)amino]cyclohexyl]amino]phenyl]piperazin-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)N4CCN(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)N1CCN(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)/f/h50-53H
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)/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:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-3.6966,-21.4217,0;5.1991,-15.7819,0;5.2025,-14.7819,0;4.3342,-16.284,0;;-2.8414,-19.9146,0;.868,.5079,0;4.3323,-14.2788,0;3.464,-15.7809,0;-.8706,-10.5104,0;.8644,-10.5114,0;0,-1.0058,0;-.8712,-11.5156,0;.8638,-11.5166,0;-2.8438,-18.9146,0;-4.5765,-19.9238,0;-3.7033,-20.4218,0;1.736,0,0;1.736,-1.0071,0;3.4586,-14.7758,0;-.0028,-10.0134,0;-.004,-12.0238,0;.868,-1.5037,0;-3.717,-18.4167,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;.0011,-3.0032,0;.8608,-14.2743,0;5.626,1.128,0;4.863,.4815,0;-1.2208,-16.3659,0;-2.852,-15.7748,0;-.8784,-15.4208,0;-2.5096,-14.8297,0;.8654,-8.5163,0;-.8694,-8.5153,0;.866,-7.5112,0;-.8688,-7.5102,0;5.0358,-.5035,0;-2.2059,-16.5381,0;-1.521,-14.648,0;2.5928,-14.2753,0;.0006,-4.0032,0;0,-5.0032,0;-.0006,-6.0032,0;-3.6898,-22.4217,0;-4.5878,-18.9187,0;6.7536,-.2023,0;-.0023,-9.0134,0;3.2858,-.5036,0;-.0011,-7.0032,0;.8674,-2.5037,0;-3.7194,-17.4167,0;1.7271,-13.7748,0;-.0049,-13.7738,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-.8646,-2.5027,0;.8602,-15.2743,0;5.632,-16.0322,0;5.6361,-14.5328,0;4.3346,-16.784,0;-.4337,.2487,0;-2.4071,-20.1623,0;.868,1.0079,0;4.3341,-13.7788,0;3.0315,-16.0319,0;-1.3031,-10.2595,0;1.2972,-10.261,0;-.4327,-1.2564,0;-1.3051,-11.7641,0;1.2974,-11.7656,0;-2.4118,-18.6629,0;-5.0074,-20.1774,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-1.2211,-16.8659,0;-.7284,-16.4525,0;-3.2856,-15.5258,0;-3.1721,-16.1589,0;-.4455,-15.6711,0;-.556,-15.0386,0;-2.5122,-14.3297,0;-3.0022,-14.7446,0;1.0353,-8.9866,0;1.358,-8.4302,0;-1.3618,-8.4287,0;-1.0398,-8.9854,0;1.3582,-7.5992,0;1.0391,-7.0421,0;-1.0414,-7.0409,0;-1.3611,-7.5977,0;4.9495,-.996,0;-2.0347,-17.0078,0;-1.6936,-14.1787,0;2.8431,-13.8424,0;2.3426,-14.7081,0;-.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;-4.153,-17.1677,0;1.7274,-13.2748,0;
Duplicates	CHEMBL5199518_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199518_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199518_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199518_s0_p0.sdf