CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196186_s0_p7 (2538938)

Formula C₅₁H₅₉N₁₀O₆

MW 908.09

InChIKey GMQQPULXDDLOOW-HUIPTMGJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 126

Number_Heavy_Atoms 67

Number_Rings 8

Number_Bonds 133

Rotat_Bonds 20

Unbranched_Chain 7

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 3

XLogP3 0

XLogP 6.06

logP 7.61598

PSA 201.38

MR 271

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.14259

PM7_Total_Energy_ev -10688.33373

PM7_Electronic_Energy_ev -121163.44557

PM7_Dipole_Debye 19.20119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.334

PM7_LUMO_Energy_ev -3.751

PM7_COSMO_Area_square_ang 931.34

PM7_COSMO_Volue_cubic_ang 1107.88

PM7_Electron_Affinity_ev 3.751

PM7_Ionization_Energy_ev 10.334

PM7_Energy_Gap_ev 6.583

PM7_Global_Hardness_ev 3.2915

PM7_Global_Softness_ev 0.3038128512836093

PM7_Chemical_Potential_ev -7.0425

PM7_Electronigativity_ev 7.0425

PM7_Back_Donation_Energy_ev -0.822875

PM7_Electrophilicity_ev 7.534073560686617

OPENEYE_Name 8-[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]octanamide

SMILES C(#N)c1ccc(nc1)NC2CCC(CC2)N(c3ccc(cc3)N4CC[NH+](CC4)CCCCCCCC(=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)CCCCCCCC(=O)Nc1cccc2c1C(=O)N(C2=O)[C@@H]1CCC(=O)NC1=O)C(=O)NCc1ccccc1

InChI 1/C51H58N10O6/c52-32-36-15-25-44(53-34-36)55-37-16-18-39(19-17-37)60(51(67)54-33-35-10-5-4-6-11-35)40-22-20-38(21-23-40)59-30-28-58(29-31-59)27-8-3-1-2-7-14-45(62)56-42-13-9-12-41-47(42)50(66)61(49(41)65)43-24-26-46(63)57-48(43)64/h4-6,9-13,15,20-23,25,34,37,39,43H,1-3,7-8,14,16-19,24,26-31,33H2,(H,53,55)(H,54,67)(H,56,62)(H,57,63,64)/p+1/fC51H59N10O6/h54-58H/q+1

InChI_3D 1S/C51H58N10O6/c52-32-36-15-25-44(53-34-36)55-37-16-18-39(19-17-37)60(51(67)54-33-35-10-5-4-6-11-35)40-22-20-38(21-23-40)59-30-28-58(29-31-59)27-8-3-1-2-7-14-45(62)56-42-13-9-12-41-47(42)50(66)61(49(41)65)43-24-26-46(63)57-48(43)64/h4-6,9-13,15,20-23,25,34,37,39,43H,1-3,7-8,14,16-19,24,26-31,33H2,(H,53,55)(H,54,67)(H,56,62)(H,57,63,64)/p+1/t37-,39-,43-/m1/s1

AuxInfo 1/1/N:48,47,49,2,3,4,46,50,5,8,9,7,12,45,6,33,34,35,36,10,11,13,14,32,15,31,51,39,40,37,38,1,44,16,20,17,42,21,43,22,18,23,41,24,29,27,19,28,25,26,30,52,53,60,59,58,54,57,55,61,56,66,64,65,62,63,67/E:(5,6)(10,11)(16,17)(18,19)(20,21)(22,23)(28,29)(30,31)/F:m/E:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s47;s48;s49;s50;t1;s16d24;s27s28;s21s37s38;s25s26s41;s39s40s51;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;s48;s48;s49;s49;s50;s50;s51;s51;s54;s58;s59;s60;s57;/rC:6.4592,-25.1614,0;9.6291,-15.1169,0;8.9875,-14.3499,0;9.2911,-16.0581,0;;6.1423,-23.4578,0;.868,.5079,0;7.9978,-14.5258,0;8.3014,-16.234,0;1.5908,-14.9957,0;2.9183,-13.8787,0;0,-1.0058,0;2.238,-15.7649,0;3.5655,-14.6478,0;5.4962,-22.6946,0;4.8212,-24.5827,0;5.8098,-24.401,0;1.736,0,0;1.736,-1.0071,0;7.6498,-15.4687,0;1.9343,-14.0565,0;3.2286,-15.5948,0;.868,-1.5037,0;4.5075,-22.8763,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;.0011,-3.0032,0;5.3399,-16.7589,0;5.626,1.128,0;4.863,.4815,0;5.0954,-19.6996,0;3.467,-20.2985,0;4.7484,-18.7562,0;3.1201,-19.355,0;1.6338,-12.3521,0;.3063,-13.4691,0;.9866,-11.5831,0;-.3408,-12.7,0;5.0358,-.5035,0;4.4529,-20.466,0;3.759,-18.5791,0;6.6652,-15.6437,0;.0006,-4.0032,0;0,-5.0032,0;-.0006,-6.0032,0;-.0011,-7.0032,0;-.0017,-8.0032,0;-.0023,-9.0032,0;-.0028,-10.0032,0;7.1087,-25.9218,0;4.165,-23.8213,0;6.7536,-.2023,0;1.2904,-13.2914,0;3.2858,-.5036,0;-.0038,-11.7532,0;.8674,-2.5037,0;3.8614,-22.113,0;5.6806,-15.8187,0;4.3553,-16.9339,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-.8646,-2.5027,0;5.9837,-17.524,0;10.1214,-15.0294,0;9.1586,-13.88,0;9.6136,-16.4402,0;-.4337,.2487,0;6.634,-23.3674,0;.868,1.0079,0;7.677,-14.1422,0;8.1325,-16.7046,0;1.0984,-15.0825,0;3.088,-13.4083,0;-.4327,-1.2564,0;2.0662,-16.2344,0;4.0575,-14.5589,0;5.6644,-22.2237,0;4.655,-25.0543,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;5.4173,-20.0822,0;5.5278,-19.4486,0;2.975,-20.3874,0;3.4696,-20.7985,0;5.2407,-18.6687,0;4.7487,-18.2562,0;2.7959,-18.9744,0;2.6884,-19.6073,0;2.0667,-12.6024,0;1.955,-11.969,0;-.1261,-13.7201,0;.4789,-13.9384,0;1.4198,-11.3333,0;.8168,-11.1128,0;-.7751,-12.4523,0;-.6609,-13.0841,0;4.9495,-.996,0;4.8865,-20.715,0;3.3247,-18.3314,0;6.5777,-15.1514,0;6.7527,-16.136,0;-.4994,-4.0029,0;.5006,-4.0035,0;-.5,-5.0029,0;.5,-5.0035,0;-.5006,-6.0029,0;.4994,-6.0035,0;-.5011,-7.0029,0;.4989,-7.0035,0;-.5017,-8.0029,0;.4983,-8.0035,0;-.5023,-9.0029,0;.4977,-9.0035,0;-.5028,-10.0029,0;.4972,-10.0035,0;7.2238,-.3724,0;1.3003,-2.7539,0;3.3694,-22.2019,0;5.3587,-15.4361,0;-.4965,-11.668,0;

Duplicates CHEMBL5196186_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196186_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196186_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196186_s0_p7.sdf

Formula	C₅₁H₅₉N₁₀O₆
MW	908.09
InChIKey	GMQQPULXDDLOOW-HUIPTMGJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	126
Number_Heavy_Atoms	67
Number_Rings	8
Number_Bonds	133
Rotat_Bonds	20
Unbranched_Chain	7
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	3
XLogP3	0
XLogP	6.06
logP	7.61598
PSA	201.38
MR	271
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.14259
PM7_Total_Energy_ev	-10688.33373
PM7_Electronic_Energy_ev	-121163.44557
PM7_Dipole_Debye	19.20119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.334
PM7_LUMO_Energy_ev	-3.751
PM7_COSMO_Area_square_ang	931.34
PM7_COSMO_Volue_cubic_ang	1107.88
PM7_Electron_Affinity_ev	3.751
PM7_Ionization_Energy_ev	10.334
PM7_Energy_Gap_ev	6.583
PM7_Global_Hardness_ev	3.2915
PM7_Global_Softness_ev	0.3038128512836093
PM7_Chemical_Potential_ev	-7.0425
PM7_Electronigativity_ev	7.0425
PM7_Back_Donation_Energy_ev	-0.822875
PM7_Electrophilicity_ev	7.534073560686617
OPENEYE_Name	8-[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]octanamide
SMILES	C(#N)c1ccc(nc1)NC2CCC(CC2)N(c3ccc(cc3)N4CC[NH+](CC4)CCCCCCCC(=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)CCCCCCCC(=O)Nc1cccc2c1C(=O)N(C2=O)[C@@H]1CCC(=O)NC1=O)C(=O)NCc1ccccc1
InChI	1/C51H58N10O6/c52-32-36-15-25-44(53-34-36)55-37-16-18-39(19-17-37)60(51(67)54-33-35-10-5-4-6-11-35)40-22-20-38(21-23-40)59-30-28-58(29-31-59)27-8-3-1-2-7-14-45(62)56-42-13-9-12-41-47(42)50(66)61(49(41)65)43-24-26-46(63)57-48(43)64/h4-6,9-13,15,20-23,25,34,37,39,43H,1-3,7-8,14,16-19,24,26-31,33H2,(H,53,55)(H,54,67)(H,56,62)(H,57,63,64)/p+1/fC51H59N10O6/h54-58H/q+1
InChI_3D	1S/C51H58N10O6/c52-32-36-15-25-44(53-34-36)55-37-16-18-39(19-17-37)60(51(67)54-33-35-10-5-4-6-11-35)40-22-20-38(21-23-40)59-30-28-58(29-31-59)27-8-3-1-2-7-14-45(62)56-42-13-9-12-41-47(42)50(66)61(49(41)65)43-24-26-46(63)57-48(43)64/h4-6,9-13,15,20-23,25,34,37,39,43H,1-3,7-8,14,16-19,24,26-31,33H2,(H,53,55)(H,54,67)(H,56,62)(H,57,63,64)/p+1/t37-,39-,43-/m1/s1
AuxInfo	1/1/N:48,47,49,2,3,4,46,50,5,8,9,7,12,45,6,33,34,35,36,10,11,13,14,32,15,31,51,39,40,37,38,1,44,16,20,17,42,21,43,22,18,23,41,24,29,27,19,28,25,26,30,52,53,60,59,58,54,57,55,61,56,66,64,65,62,63,67/E:(5,6)(10,11)(16,17)(18,19)(20,21)(22,23)(28,29)(30,31)/F:m/E:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s47;s48;s49;s50;t1;s16d24;s27s28;s21s37s38;s25s26s41;s39s40s51;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;s48;s48;s49;s49;s50;s50;s51;s51;s54;s58;s59;s60;s57;/rC:6.4592,-25.1614,0;9.6291,-15.1169,0;8.9875,-14.3499,0;9.2911,-16.0581,0;;6.1423,-23.4578,0;.868,.5079,0;7.9978,-14.5258,0;8.3014,-16.234,0;1.5908,-14.9957,0;2.9183,-13.8787,0;0,-1.0058,0;2.238,-15.7649,0;3.5655,-14.6478,0;5.4962,-22.6946,0;4.8212,-24.5827,0;5.8098,-24.401,0;1.736,0,0;1.736,-1.0071,0;7.6498,-15.4687,0;1.9343,-14.0565,0;3.2286,-15.5948,0;.868,-1.5037,0;4.5075,-22.8763,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;.0011,-3.0032,0;5.3399,-16.7589,0;5.626,1.128,0;4.863,.4815,0;5.0954,-19.6996,0;3.467,-20.2985,0;4.7484,-18.7562,0;3.1201,-19.355,0;1.6338,-12.3521,0;.3063,-13.4691,0;.9866,-11.5831,0;-.3408,-12.7,0;5.0358,-.5035,0;4.4529,-20.466,0;3.759,-18.5791,0;6.6652,-15.6437,0;.0006,-4.0032,0;0,-5.0032,0;-.0006,-6.0032,0;-.0011,-7.0032,0;-.0017,-8.0032,0;-.0023,-9.0032,0;-.0028,-10.0032,0;7.1087,-25.9218,0;4.165,-23.8213,0;6.7536,-.2023,0;1.2904,-13.2914,0;3.2858,-.5036,0;-.0038,-11.7532,0;.8674,-2.5037,0;3.8614,-22.113,0;5.6806,-15.8187,0;4.3553,-16.9339,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-.8646,-2.5027,0;5.9837,-17.524,0;10.1214,-15.0294,0;9.1586,-13.88,0;9.6136,-16.4402,0;-.4337,.2487,0;6.634,-23.3674,0;.868,1.0079,0;7.677,-14.1422,0;8.1325,-16.7046,0;1.0984,-15.0825,0;3.088,-13.4083,0;-.4327,-1.2564,0;2.0662,-16.2344,0;4.0575,-14.5589,0;5.6644,-22.2237,0;4.655,-25.0543,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;5.4173,-20.0822,0;5.5278,-19.4486,0;2.975,-20.3874,0;3.4696,-20.7985,0;5.2407,-18.6687,0;4.7487,-18.2562,0;2.7959,-18.9744,0;2.6884,-19.6073,0;2.0667,-12.6024,0;1.955,-11.969,0;-.1261,-13.7201,0;.4789,-13.9384,0;1.4198,-11.3333,0;.8168,-11.1128,0;-.7751,-12.4523,0;-.6609,-13.0841,0;4.9495,-.996,0;4.8865,-20.715,0;3.3247,-18.3314,0;6.5777,-15.1514,0;6.7527,-16.136,0;-.4994,-4.0029,0;.5006,-4.0035,0;-.5,-5.0029,0;.5,-5.0035,0;-.5006,-6.0029,0;.4994,-6.0035,0;-.5011,-7.0029,0;.4989,-7.0035,0;-.5017,-8.0029,0;.4983,-8.0035,0;-.5023,-9.0029,0;.4977,-9.0035,0;-.5028,-10.0029,0;.4972,-10.0035,0;7.2238,-.3724,0;1.3003,-2.7539,0;3.3694,-22.2019,0;5.3587,-15.4361,0;-.4965,-11.668,0;
Duplicates	CHEMBL5196186_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196186_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196186_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196186_s0_p7.sdf