CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196186_s0_p0 (2538937)

Formula C₅₁H₅₈N₁₀O₆

MW 907.08

InChIKey GMQQPULXDDLOOW-QSIDQICPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 125

Number_Heavy_Atoms 67

Number_Rings 8

Number_Bonds 132

Rotat_Bonds 20

Unbranched_Chain 7

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 6.06

logP 7.40178

PSA 200.18

MR 270.037

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.24016

PM7_Total_Energy_ev -10681.10811

PM7_Electronic_Energy_ev -119572.61755

PM7_Dipole_Debye 6.71141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.484

PM7_LUMO_Energy_ev -1.722

PM7_COSMO_Area_square_ang 927.13

PM7_COSMO_Volue_cubic_ang 1098.09

PM7_Electron_Affinity_ev 1.722

PM7_Ionization_Energy_ev 7.484

PM7_Energy_Gap_ev 5.762

PM7_Global_Hardness_ev 2.881

PM7_Global_Softness_ev 0.3471017007983339

PM7_Chemical_Potential_ev -4.603

PM7_Electronigativity_ev 4.603

PM7_Back_Donation_Energy_ev -0.72025

PM7_Electrophilicity_ev 3.6771275598750433

OPENEYE_Name 8-[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]octanamide

SMILES C(#N)c1ccc(nc1)NC2CCC(CC2)N(c3ccc(cc3)N4CCN(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)N1CCN(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)/f/h54-57H

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)/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:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-3.6988,-25.4218,0;5.1968,-19.7819,0;5.2003,-18.7819,0;4.3319,-20.284,0;;-2.8437,-23.9147,0;.868,.5079,0;4.3301,-18.2788,0;3.4617,-19.7809,0;-.8729,-14.5104,0;.8621,-14.5114,0;0,-1.0058,0;-.8734,-15.5156,0;.8616,-15.5166,0;-2.8461,-22.9146,0;-4.5788,-23.9238,0;-3.7056,-24.4218,0;1.736,0,0;1.736,-1.0071,0;3.4563,-18.7758,0;-.0051,-14.0134,0;-.0062,-16.0238,0;.868,-1.5037,0;-3.7193,-22.4167,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;.0011,-3.0032,0;.8585,-18.2743,0;5.626,1.128,0;4.863,.4815,0;-1.2231,-20.3659,0;-2.8543,-19.7748,0;-.8806,-19.4208,0;-2.5118,-18.8297,0;.8632,-12.5163,0;-.8716,-12.5153,0;.8637,-11.5112,0;-.8711,-11.5102,0;5.0358,-.5035,0;-2.2082,-20.5381,0;-1.5232,-18.648,0;2.5906,-18.2753,0;.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;-3.692,-26.4217,0;-4.59,-22.9187,0;6.7536,-.2023,0;-.0045,-13.0134,0;3.2858,-.5036,0;-.0034,-11.0032,0;.8674,-2.5037,0;-3.7216,-21.4167,0;1.7249,-17.7748,0;-.0072,-17.7738,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-.8646,-2.5027,0;.858,-19.2743,0;5.6297,-20.0322,0;5.6338,-18.5328,0;4.3324,-20.784,0;-.4337,.2487,0;-2.4093,-24.1623,0;.868,1.0079,0;4.3318,-17.7788,0;3.0293,-20.0319,0;-1.3054,-14.2596,0;1.2949,-14.261,0;-.4327,-1.2564,0;-1.3073,-15.7641,0;1.2952,-15.7656,0;-2.414,-22.663,0;-5.0097,-24.1774,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-1.2233,-20.8659,0;-.7306,-20.4525,0;-3.2879,-19.5258,0;-3.1744,-20.1589,0;-.4477,-19.6711,0;-.5582,-19.0386,0;-2.5145,-18.3297,0;-3.0045,-18.7446,0;1.033,-12.9866,0;1.3557,-12.4302,0;-1.3641,-12.4287,0;-1.042,-12.9854,0;1.3559,-11.5992,0;1.0368,-11.0421,0;-1.0436,-11.0409,0;-1.3634,-11.5977,0;4.9495,-.996,0;-2.037,-21.0079,0;-1.6958,-18.1787,0;2.8408,-17.8424,0;2.3404,-18.7081,0;-.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;-.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;-4.1553,-21.1677,0;1.7251,-17.2748,0;

Duplicates CHEMBL5196186_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196186_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196186_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196186_s0_p0.sdf

Formula	C₅₁H₅₈N₁₀O₆
MW	907.08
InChIKey	GMQQPULXDDLOOW-QSIDQICPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	125
Number_Heavy_Atoms	67
Number_Rings	8
Number_Bonds	132
Rotat_Bonds	20
Unbranched_Chain	7
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	6.06
logP	7.40178
PSA	200.18
MR	270.037
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.24016
PM7_Total_Energy_ev	-10681.10811
PM7_Electronic_Energy_ev	-119572.61755
PM7_Dipole_Debye	6.71141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.484
PM7_LUMO_Energy_ev	-1.722
PM7_COSMO_Area_square_ang	927.13
PM7_COSMO_Volue_cubic_ang	1098.09
PM7_Electron_Affinity_ev	1.722
PM7_Ionization_Energy_ev	7.484
PM7_Energy_Gap_ev	5.762
PM7_Global_Hardness_ev	2.881
PM7_Global_Softness_ev	0.3471017007983339
PM7_Chemical_Potential_ev	-4.603
PM7_Electronigativity_ev	4.603
PM7_Back_Donation_Energy_ev	-0.72025
PM7_Electrophilicity_ev	3.6771275598750433
OPENEYE_Name	8-[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]octanamide
SMILES	C(#N)c1ccc(nc1)NC2CCC(CC2)N(c3ccc(cc3)N4CCN(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)N1CCN(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)/f/h54-57H
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)/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:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-3.6988,-25.4218,0;5.1968,-19.7819,0;5.2003,-18.7819,0;4.3319,-20.284,0;;-2.8437,-23.9147,0;.868,.5079,0;4.3301,-18.2788,0;3.4617,-19.7809,0;-.8729,-14.5104,0;.8621,-14.5114,0;0,-1.0058,0;-.8734,-15.5156,0;.8616,-15.5166,0;-2.8461,-22.9146,0;-4.5788,-23.9238,0;-3.7056,-24.4218,0;1.736,0,0;1.736,-1.0071,0;3.4563,-18.7758,0;-.0051,-14.0134,0;-.0062,-16.0238,0;.868,-1.5037,0;-3.7193,-22.4167,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;.0011,-3.0032,0;.8585,-18.2743,0;5.626,1.128,0;4.863,.4815,0;-1.2231,-20.3659,0;-2.8543,-19.7748,0;-.8806,-19.4208,0;-2.5118,-18.8297,0;.8632,-12.5163,0;-.8716,-12.5153,0;.8637,-11.5112,0;-.8711,-11.5102,0;5.0358,-.5035,0;-2.2082,-20.5381,0;-1.5232,-18.648,0;2.5906,-18.2753,0;.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;-3.692,-26.4217,0;-4.59,-22.9187,0;6.7536,-.2023,0;-.0045,-13.0134,0;3.2858,-.5036,0;-.0034,-11.0032,0;.8674,-2.5037,0;-3.7216,-21.4167,0;1.7249,-17.7748,0;-.0072,-17.7738,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-.8646,-2.5027,0;.858,-19.2743,0;5.6297,-20.0322,0;5.6338,-18.5328,0;4.3324,-20.784,0;-.4337,.2487,0;-2.4093,-24.1623,0;.868,1.0079,0;4.3318,-17.7788,0;3.0293,-20.0319,0;-1.3054,-14.2596,0;1.2949,-14.261,0;-.4327,-1.2564,0;-1.3073,-15.7641,0;1.2952,-15.7656,0;-2.414,-22.663,0;-5.0097,-24.1774,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-1.2233,-20.8659,0;-.7306,-20.4525,0;-3.2879,-19.5258,0;-3.1744,-20.1589,0;-.4477,-19.6711,0;-.5582,-19.0386,0;-2.5145,-18.3297,0;-3.0045,-18.7446,0;1.033,-12.9866,0;1.3557,-12.4302,0;-1.3641,-12.4287,0;-1.042,-12.9854,0;1.3559,-11.5992,0;1.0368,-11.0421,0;-1.0436,-11.0409,0;-1.3634,-11.5977,0;4.9495,-.996,0;-2.037,-21.0079,0;-1.6958,-18.1787,0;2.8408,-17.8424,0;2.3404,-18.7081,0;-.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;-.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;-4.1553,-21.1677,0;1.7251,-17.2748,0;
Duplicates	CHEMBL5196186_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196186_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196186_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196186_s0_p0.sdf