CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199570_s0_p0 (2542547)

Formula C₄₅H₄₆N₁₀O₆

MW 822.92

InChIKey CLELQLGWUGGFCQ-WNLXLMLMNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 107

Number_Heavy_Atoms 61

Number_Rings 8

Number_Bonds 114

Rotat_Bonds 14

Unbranched_Chain 2

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 3.5

logP 5.06118

PSA 200.18

MR 241.195

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.49553

PM7_Total_Energy_ev -9781.58499

PM7_Electronic_Energy_ev -112763.16245

PM7_Dipole_Debye 12.91849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.08

PM7_LUMO_Energy_ev -1.849

PM7_COSMO_Area_square_ang 802.36

PM7_COSMO_Volue_cubic_ang 961.52

PM7_Electron_Affinity_ev 1.849

PM7_Ionization_Energy_ev 8.08

PM7_Energy_Gap_ev 6.231

PM7_Global_Hardness_ev 3.1155

PM7_Global_Softness_ev 0.3209757663296421

PM7_Chemical_Potential_ev -4.9645

PM7_Electronigativity_ev 4.9645

PM7_Back_Donation_Energy_ev -0.778875

PM7_Electrophilicity_ev 3.9554261354517735

OPENEYE_Name 2-[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]acetamide

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

InChI 1/C45H46N10O6/c46-25-30-9-19-38(47-27-30)49-31-10-12-33(13-11-31)54(45(61)48-26-29-5-2-1-3-6-29)34-16-14-32(15-17-34)53-23-21-52(22-24-53)28-40(57)50-36-8-4-7-35-41(36)44(60)55(43(35)59)37-18-20-39(56)51-42(37)58/h1-9,14-17,19,27,31,33,37H,10-13,18,20-24,26,28H2,(H,47,49)(H,48,61)(H,50,57)(H,51,56,58)/f/h48-51H

InChI_3D 1S/C45H46N10O6/c46-25-30-9-19-38(47-27-30)49-31-10-12-33(13-11-31)54(45(61)48-26-29-5-2-1-3-6-29)34-16-14-32(15-17-34)53-23-21-52(22-24-53)28-40(57)50-36-8-4-7-35-41(36)44(60)55(43(35)59)37-18-20-39(56)51-42(37)58/h1-9,14-17,19,27,31,33,37H,10-13,18,20-24,26,28H2,(H,47,49)(H,48,61)(H,50,57)(H,51,56,58)/t31-,33-,37-/m1/s1

AuxInfo 1/1/N:2,3,4,5,8,9,7,12,6,33,34,35,36,10,11,13,14,32,15,31,39,40,37,38,1,44,16,45,20,17,42,21,43,22,18,23,41,24,27,29,19,28,25,26,30,46,47,54,53,52,48,51,49,55,50,58,60,59,56,57,61/E:(2,3)(5,6)(10,11)(12,13)(14,15)(16,17)(21,22)(23,24)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;t1;s16d24;s27s28;s21s37s38;s25s26s41;s39s40s45;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;s48;s52;s53;s54;/rC:-3.6954,-19.4217,0;5.2002,-13.7819,0;5.2037,-12.7819,0;4.3353,-14.284,0;;-2.8403,-17.9147,0;.868,.5079,0;4.3334,-12.2788,0;3.4651,-13.7809,0;-.8695,-8.5104,0;.8655,-8.5114,0;0,-1.0058,0;-.87,-9.5156,0;.865,-9.5166,0;-2.8427,-16.9146,0;-4.5754,-17.9238,0;-3.7022,-18.4218,0;1.736,0,0;1.736,-1.0071,0;3.4597,-12.7758,0;-.0017,-8.0134,0;-.0028,-10.0238,0;.868,-1.5037,0;-3.7159,-16.4167,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;.0011,-3.0032,0;.8619,-12.2743,0;5.626,1.128,0;4.863,.4815,0;-1.2197,-14.3659,0;-2.8509,-13.7748,0;-.8772,-13.4208,0;-2.5084,-12.8297,0;.8665,-6.5163,0;-.8683,-6.5153,0;.8671,-5.5112,0;-.8677,-5.5102,0;5.0358,-.5035,0;-2.2048,-14.5381,0;-1.5199,-12.648,0;2.594,-12.2753,0;.0006,-4.0032,0;-3.6887,-20.4217,0;-4.5867,-16.9187,0;6.7536,-.2023,0;-.0011,-7.0134,0;3.2858,-.5036,0;0,-5.0032,0;.8674,-2.5037,0;-3.7183,-15.4167,0;1.7282,-11.7748,0;-.0038,-11.7738,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-.8646,-2.5027,0;.8614,-13.2743,0;5.6331,-14.0322,0;5.6372,-12.5328,0;4.3358,-14.784,0;-.4337,.2487,0;-2.406,-18.1623,0;.868,1.0079,0;4.3352,-11.7788,0;3.0327,-14.0319,0;-1.302,-8.2595,0;1.2983,-8.261,0;-.4327,-1.2564,0;-1.3039,-9.7641,0;1.2986,-9.7656,0;-2.4107,-16.6629,0;-5.0063,-18.1774,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-1.22,-14.8659,0;-.7273,-14.4525,0;-3.2845,-13.5258,0;-3.171,-14.1589,0;-.4444,-13.6711,0;-.5549,-13.0386,0;-2.5111,-12.3297,0;-3.0011,-12.7446,0;1.0364,-6.9866,0;1.3591,-6.4302,0;-1.3607,-6.4287,0;-1.0387,-6.9854,0;1.3593,-5.5993,0;1.0402,-5.0421,0;-1.0402,-5.0409,0;-1.36,-5.5977,0;4.9495,-.996,0;-2.0336,-15.0078,0;-1.6924,-12.1787,0;2.8442,-11.8424,0;2.3437,-12.7081,0;-.4994,-4.0029,0;.5006,-4.0035,0;7.2238,-.3724,0;1.3003,-2.7539,0;-4.1519,-15.1677,0;1.7285,-11.2748,0;

Duplicates CHEMBL5199570_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199570_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199570_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199570_s0_p0.sdf

Formula	C₄₅H₄₆N₁₀O₆
MW	822.92
InChIKey	CLELQLGWUGGFCQ-WNLXLMLMNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	107
Number_Heavy_Atoms	61
Number_Rings	8
Number_Bonds	114
Rotat_Bonds	14
Unbranched_Chain	2
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	3.5
logP	5.06118
PSA	200.18
MR	241.195
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.49553
PM7_Total_Energy_ev	-9781.58499
PM7_Electronic_Energy_ev	-112763.16245
PM7_Dipole_Debye	12.91849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.08
PM7_LUMO_Energy_ev	-1.849
PM7_COSMO_Area_square_ang	802.36
PM7_COSMO_Volue_cubic_ang	961.52
PM7_Electron_Affinity_ev	1.849
PM7_Ionization_Energy_ev	8.08
PM7_Energy_Gap_ev	6.231
PM7_Global_Hardness_ev	3.1155
PM7_Global_Softness_ev	0.3209757663296421
PM7_Chemical_Potential_ev	-4.9645
PM7_Electronigativity_ev	4.9645
PM7_Back_Donation_Energy_ev	-0.778875
PM7_Electrophilicity_ev	3.9554261354517735
OPENEYE_Name	2-[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]acetamide
SMILES	C(#N)c1ccc(nc1)NC2CCC(CC2)N(c3ccc(cc3)N4CCN(CC4)CC(=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)CC(=O)Nc1cccc2c1C(=O)N(C2=O)[C@@H]1CCC(=O)NC1=O)C(=O)NCc1ccccc1
InChI	1/C45H46N10O6/c46-25-30-9-19-38(47-27-30)49-31-10-12-33(13-11-31)54(45(61)48-26-29-5-2-1-3-6-29)34-16-14-32(15-17-34)53-23-21-52(22-24-53)28-40(57)50-36-8-4-7-35-41(36)44(60)55(43(35)59)37-18-20-39(56)51-42(37)58/h1-9,14-17,19,27,31,33,37H,10-13,18,20-24,26,28H2,(H,47,49)(H,48,61)(H,50,57)(H,51,56,58)/f/h48-51H
InChI_3D	1S/C45H46N10O6/c46-25-30-9-19-38(47-27-30)49-31-10-12-33(13-11-31)54(45(61)48-26-29-5-2-1-3-6-29)34-16-14-32(15-17-34)53-23-21-52(22-24-53)28-40(57)50-36-8-4-7-35-41(36)44(60)55(43(35)59)37-18-20-39(56)51-42(37)58/h1-9,14-17,19,27,31,33,37H,10-13,18,20-24,26,28H2,(H,47,49)(H,48,61)(H,50,57)(H,51,56,58)/t31-,33-,37-/m1/s1
AuxInfo	1/1/N:2,3,4,5,8,9,7,12,6,33,34,35,36,10,11,13,14,32,15,31,39,40,37,38,1,44,16,45,20,17,42,21,43,22,18,23,41,24,27,29,19,28,25,26,30,46,47,54,53,52,48,51,49,55,50,58,60,59,56,57,61/E:(2,3)(5,6)(10,11)(12,13)(14,15)(16,17)(21,22)(23,24)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;t1;s16d24;s27s28;s21s37s38;s25s26s41;s39s40s45;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;s48;s52;s53;s54;/rC:-3.6954,-19.4217,0;5.2002,-13.7819,0;5.2037,-12.7819,0;4.3353,-14.284,0;;-2.8403,-17.9147,0;.868,.5079,0;4.3334,-12.2788,0;3.4651,-13.7809,0;-.8695,-8.5104,0;.8655,-8.5114,0;0,-1.0058,0;-.87,-9.5156,0;.865,-9.5166,0;-2.8427,-16.9146,0;-4.5754,-17.9238,0;-3.7022,-18.4218,0;1.736,0,0;1.736,-1.0071,0;3.4597,-12.7758,0;-.0017,-8.0134,0;-.0028,-10.0238,0;.868,-1.5037,0;-3.7159,-16.4167,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;.0011,-3.0032,0;.8619,-12.2743,0;5.626,1.128,0;4.863,.4815,0;-1.2197,-14.3659,0;-2.8509,-13.7748,0;-.8772,-13.4208,0;-2.5084,-12.8297,0;.8665,-6.5163,0;-.8683,-6.5153,0;.8671,-5.5112,0;-.8677,-5.5102,0;5.0358,-.5035,0;-2.2048,-14.5381,0;-1.5199,-12.648,0;2.594,-12.2753,0;.0006,-4.0032,0;-3.6887,-20.4217,0;-4.5867,-16.9187,0;6.7536,-.2023,0;-.0011,-7.0134,0;3.2858,-.5036,0;0,-5.0032,0;.8674,-2.5037,0;-3.7183,-15.4167,0;1.7282,-11.7748,0;-.0038,-11.7738,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-.8646,-2.5027,0;.8614,-13.2743,0;5.6331,-14.0322,0;5.6372,-12.5328,0;4.3358,-14.784,0;-.4337,.2487,0;-2.406,-18.1623,0;.868,1.0079,0;4.3352,-11.7788,0;3.0327,-14.0319,0;-1.302,-8.2595,0;1.2983,-8.261,0;-.4327,-1.2564,0;-1.3039,-9.7641,0;1.2986,-9.7656,0;-2.4107,-16.6629,0;-5.0063,-18.1774,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-1.22,-14.8659,0;-.7273,-14.4525,0;-3.2845,-13.5258,0;-3.171,-14.1589,0;-.4444,-13.6711,0;-.5549,-13.0386,0;-2.5111,-12.3297,0;-3.0011,-12.7446,0;1.0364,-6.9866,0;1.3591,-6.4302,0;-1.3607,-6.4287,0;-1.0387,-6.9854,0;1.3593,-5.5993,0;1.0402,-5.0421,0;-1.0402,-5.0409,0;-1.36,-5.5977,0;4.9495,-.996,0;-2.0336,-15.0078,0;-1.6924,-12.1787,0;2.8442,-11.8424,0;2.3437,-12.7081,0;-.4994,-4.0029,0;.5006,-4.0035,0;7.2238,-.3724,0;1.3003,-2.7539,0;-4.1519,-15.1677,0;1.7285,-11.2748,0;
Duplicates	CHEMBL5199570_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199570_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199570_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199570_s0_p0.sdf