CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196583_s0_p0 (2539387)

Formula C₄₉H₅₄N₁₀O₆

MW 879.03

InChIKey KPOLFSXGJDYADQ-RQQIEFDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 119

Number_Heavy_Atoms 65

Number_Rings 8

Number_Bonds 126

Rotat_Bonds 18

Unbranched_Chain 5

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 3

XLogP3 0

XLogP 5.07

logP 6.62158

PSA 200.18

MR 260.423

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.88815

PM7_Total_Energy_ev -10381.55874

PM7_Electronic_Energy_ev -142932.48507

PM7_Dipole_Debye 5.87508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.761

PM7_LUMO_Energy_ev -1.654

PM7_COSMO_Area_square_ang 740.3

PM7_COSMO_Volue_cubic_ang 1086.87

PM7_Electron_Affinity_ev 1.654

PM7_Ionization_Energy_ev 7.761

PM7_Energy_Gap_ev 6.107

PM7_Global_Hardness_ev 3.0535

PM7_Global_Softness_ev 0.3274930407728836

PM7_Chemical_Potential_ev -4.7075

PM7_Electronigativity_ev 4.7075

PM7_Back_Donation_Energy_ev -0.763375

PM7_Electrophilicity_ev 3.628713975765515

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

SMILES C(#N)c1ccc(nc1)NC2CCC(CC2)N(c3ccc(cc3)N4CCN(CC4)CCCCCC(=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)CCCCCC(=O)Nc1cccc2c1C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O)C(=O)NCc1ccccc1

InChI 1/C49H54N10O6/c50-30-34-13-23-42(51-32-34)53-35-14-16-37(17-15-35)58(49(65)52-31-33-8-3-1-4-9-33)38-20-18-36(19-21-38)57-28-26-56(27-29-57)25-6-2-5-12-43(60)54-40-11-7-10-39-45(40)48(64)59(47(39)63)41-22-24-44(61)55-46(41)62/h1,3-4,7-11,13,18-21,23,32,35,37,41H,2,5-6,12,14-17,22,24-29,31H2,(H,51,53)(H,52,65)(H,54,60)(H,55,61,62)/f/h52-55H

InChI_3D 1S/C49H54N10O6/c50-30-34-13-23-42(51-32-34)53-35-14-16-37(17-15-35)58(49(65)52-31-33-8-3-1-4-9-33)38-20-18-36(19-21-38)57-28-26-56(27-29-57)25-6-2-5-12-43(60)54-40-11-7-10-39-45(40)48(64)59(47(39)63)41-22-24-44(61)55-46(41)62/h1,3-4,7-11,13,18-21,23,32,35,37,41H,2,5-6,12,14-17,22,24-29,31H2,(H,51,53)(H,52,65)(H,54,60)(H,55,61,62)/t35-,37-,41-/m0/s1

AuxInfo 1/1/N:2,47,3,4,46,48,5,8,9,7,12,45,6,33,34,35,36,10,11,13,14,32,15,31,49,39,40,37,38,1,44,16,20,17,42,21,43,22,18,23,41,24,29,27,19,28,25,26,30,50,51,58,57,56,52,55,53,59,54,64,62,63,60,61,65/E:(3,4)(8,9)(14,15)(16,17)(18,19)(20,21)(26,27)(28,29)/F:m/E:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;t1;s16d24;s27s28;s21s37s38;s25s26s41;s39s40s49;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;s52;s56;s57;s58;/rC:-3.6977,-23.4218,0;5.198,-17.7819,0;5.2014,-16.7819,0;4.3331,-18.284,0;;-2.8425,-21.9147,0;.868,.5079,0;4.3312,-16.2788,0;3.4628,-17.7809,0;-.8717,-12.5104,0;.8633,-12.5114,0;0,-1.0058,0;-.8723,-13.5156,0;.8627,-13.5166,0;-2.845,-20.9146,0;-4.5776,-21.9238,0;-3.7045,-22.4218,0;1.736,0,0;1.736,-1.0071,0;3.4575,-16.7758,0;-.004,-12.0134,0;-.0051,-14.0238,0;.868,-1.5037,0;-3.7182,-20.4167,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;.0011,-3.0032,0;.8597,-16.2743,0;5.626,1.128,0;4.863,.4815,0;-1.222,-18.3659,0;-2.8532,-17.7748,0;-.8795,-17.4208,0;-2.5107,-16.8297,0;.8643,-10.5163,0;-.8705,-10.5153,0;.8649,-9.5112,0;-.8699,-9.5102,0;5.0358,-.5035,0;-2.2071,-18.5381,0;-1.5221,-16.648,0;2.5917,-16.2753,0;.0006,-4.0032,0;0,-5.0032,0;-.0006,-6.0032,0;-.0011,-7.0032,0;-.0017,-8.0032,0;-3.6909,-24.4217,0;-4.5889,-20.9187,0;6.7536,-.2023,0;-.0034,-11.0134,0;3.2858,-.5036,0;-.0023,-9.0032,0;.8674,-2.5037,0;-3.7205,-19.4167,0;1.726,-15.7748,0;-.0061,-15.7738,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-.8646,-2.5027,0;.8591,-17.2743,0;5.6308,-18.0322,0;5.6349,-16.5328,0;4.3335,-18.784,0;-.4337,.2487,0;-2.4082,-22.1623,0;.868,1.0079,0;4.3329,-15.7788,0;3.0304,-18.0319,0;-1.3042,-12.2596,0;1.2961,-12.261,0;-.4327,-1.2564,0;-1.3062,-13.7641,0;1.2963,-13.7656,0;-2.4129,-20.663,0;-5.0086,-22.1774,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-1.2222,-18.8659,0;-.7295,-18.4525,0;-3.2868,-17.5258,0;-3.1733,-18.1589,0;-.4466,-17.6711,0;-.5571,-17.0386,0;-2.5134,-16.3297,0;-3.0034,-16.7446,0;1.0342,-10.9866,0;1.3568,-10.4302,0;-1.3629,-10.4287,0;-1.0409,-10.9854,0;1.357,-9.5992,0;1.0379,-9.0421,0;-1.0425,-9.0409,0;-1.3622,-9.5977,0;4.9495,-.996,0;-2.0358,-19.0078,0;-1.6947,-16.1787,0;2.842,-15.8424,0;2.3415,-16.7081,0;-.4994,-4.0029,0;.5006,-4.0035,0;-.5,-5.0029,0;.5,-5.0035,0;-.5006,-6.0029,0;.4994,-6.0035,0;-.5011,-7.0029,0;.4989,-7.0035,0;-.5017,-8.0029,0;.4983,-8.0035,0;7.2238,-.3724,0;1.3003,-2.7539,0;-4.1541,-19.1677,0;1.7263,-15.2748,0;

Duplicates CHEMBL5196583_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196583_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196583_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196583_s0_p0.sdf

Formula	C₄₉H₅₄N₁₀O₆
MW	879.03
InChIKey	KPOLFSXGJDYADQ-RQQIEFDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	119
Number_Heavy_Atoms	65
Number_Rings	8
Number_Bonds	126
Rotat_Bonds	18
Unbranched_Chain	5
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	3
XLogP3	0
XLogP	5.07
logP	6.62158
PSA	200.18
MR	260.423
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.88815
PM7_Total_Energy_ev	-10381.55874
PM7_Electronic_Energy_ev	-142932.48507
PM7_Dipole_Debye	5.87508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.761
PM7_LUMO_Energy_ev	-1.654
PM7_COSMO_Area_square_ang	740.3
PM7_COSMO_Volue_cubic_ang	1086.87
PM7_Electron_Affinity_ev	1.654
PM7_Ionization_Energy_ev	7.761
PM7_Energy_Gap_ev	6.107
PM7_Global_Hardness_ev	3.0535
PM7_Global_Softness_ev	0.3274930407728836
PM7_Chemical_Potential_ev	-4.7075
PM7_Electronigativity_ev	4.7075
PM7_Back_Donation_Energy_ev	-0.763375
PM7_Electrophilicity_ev	3.628713975765515
OPENEYE_Name	6-[4-[4-[benzylcarbamoyl-[4-[(5-cyano-2-pyridyl)amino]cyclohexyl]amino]phenyl]piperazin-1-yl]-~{N}-[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]hexanamide
SMILES	C(#N)c1ccc(nc1)NC2CCC(CC2)N(c3ccc(cc3)N4CCN(CC4)CCCCCC(=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)CCCCCC(=O)Nc1cccc2c1C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O)C(=O)NCc1ccccc1
InChI	1/C49H54N10O6/c50-30-34-13-23-42(51-32-34)53-35-14-16-37(17-15-35)58(49(65)52-31-33-8-3-1-4-9-33)38-20-18-36(19-21-38)57-28-26-56(27-29-57)25-6-2-5-12-43(60)54-40-11-7-10-39-45(40)48(64)59(47(39)63)41-22-24-44(61)55-46(41)62/h1,3-4,7-11,13,18-21,23,32,35,37,41H,2,5-6,12,14-17,22,24-29,31H2,(H,51,53)(H,52,65)(H,54,60)(H,55,61,62)/f/h52-55H
InChI_3D	1S/C49H54N10O6/c50-30-34-13-23-42(51-32-34)53-35-14-16-37(17-15-35)58(49(65)52-31-33-8-3-1-4-9-33)38-20-18-36(19-21-38)57-28-26-56(27-29-57)25-6-2-5-12-43(60)54-40-11-7-10-39-45(40)48(64)59(47(39)63)41-22-24-44(61)55-46(41)62/h1,3-4,7-11,13,18-21,23,32,35,37,41H,2,5-6,12,14-17,22,24-29,31H2,(H,51,53)(H,52,65)(H,54,60)(H,55,61,62)/t35-,37-,41-/m0/s1
AuxInfo	1/1/N:2,47,3,4,46,48,5,8,9,7,12,45,6,33,34,35,36,10,11,13,14,32,15,31,49,39,40,37,38,1,44,16,20,17,42,21,43,22,18,23,41,24,29,27,19,28,25,26,30,50,51,58,57,56,52,55,53,59,54,64,62,63,60,61,65/E:(3,4)(8,9)(14,15)(16,17)(18,19)(20,21)(26,27)(28,29)/F:m/E:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;t1;s16d24;s27s28;s21s37s38;s25s26s41;s39s40s49;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;s52;s56;s57;s58;/rC:-3.6977,-23.4218,0;5.198,-17.7819,0;5.2014,-16.7819,0;4.3331,-18.284,0;;-2.8425,-21.9147,0;.868,.5079,0;4.3312,-16.2788,0;3.4628,-17.7809,0;-.8717,-12.5104,0;.8633,-12.5114,0;0,-1.0058,0;-.8723,-13.5156,0;.8627,-13.5166,0;-2.845,-20.9146,0;-4.5776,-21.9238,0;-3.7045,-22.4218,0;1.736,0,0;1.736,-1.0071,0;3.4575,-16.7758,0;-.004,-12.0134,0;-.0051,-14.0238,0;.868,-1.5037,0;-3.7182,-20.4167,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;.0011,-3.0032,0;.8597,-16.2743,0;5.626,1.128,0;4.863,.4815,0;-1.222,-18.3659,0;-2.8532,-17.7748,0;-.8795,-17.4208,0;-2.5107,-16.8297,0;.8643,-10.5163,0;-.8705,-10.5153,0;.8649,-9.5112,0;-.8699,-9.5102,0;5.0358,-.5035,0;-2.2071,-18.5381,0;-1.5221,-16.648,0;2.5917,-16.2753,0;.0006,-4.0032,0;0,-5.0032,0;-.0006,-6.0032,0;-.0011,-7.0032,0;-.0017,-8.0032,0;-3.6909,-24.4217,0;-4.5889,-20.9187,0;6.7536,-.2023,0;-.0034,-11.0134,0;3.2858,-.5036,0;-.0023,-9.0032,0;.8674,-2.5037,0;-3.7205,-19.4167,0;1.726,-15.7748,0;-.0061,-15.7738,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-.8646,-2.5027,0;.8591,-17.2743,0;5.6308,-18.0322,0;5.6349,-16.5328,0;4.3335,-18.784,0;-.4337,.2487,0;-2.4082,-22.1623,0;.868,1.0079,0;4.3329,-15.7788,0;3.0304,-18.0319,0;-1.3042,-12.2596,0;1.2961,-12.261,0;-.4327,-1.2564,0;-1.3062,-13.7641,0;1.2963,-13.7656,0;-2.4129,-20.663,0;-5.0086,-22.1774,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-1.2222,-18.8659,0;-.7295,-18.4525,0;-3.2868,-17.5258,0;-3.1733,-18.1589,0;-.4466,-17.6711,0;-.5571,-17.0386,0;-2.5134,-16.3297,0;-3.0034,-16.7446,0;1.0342,-10.9866,0;1.3568,-10.4302,0;-1.3629,-10.4287,0;-1.0409,-10.9854,0;1.357,-9.5992,0;1.0379,-9.0421,0;-1.0425,-9.0409,0;-1.3622,-9.5977,0;4.9495,-.996,0;-2.0358,-19.0078,0;-1.6947,-16.1787,0;2.842,-15.8424,0;2.3415,-16.7081,0;-.4994,-4.0029,0;.5006,-4.0035,0;-.5,-5.0029,0;.5,-5.0035,0;-.5006,-6.0029,0;.4994,-6.0035,0;-.5011,-7.0029,0;.4989,-7.0035,0;-.5017,-8.0029,0;.4983,-8.0035,0;7.2238,-.3724,0;1.3003,-2.7539,0;-4.1541,-19.1677,0;1.7263,-15.2748,0;
Duplicates	CHEMBL5196583_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196583_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196583_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196583_s0_p0.sdf