CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186403_s0_p0 (2528255)

Formula C₄₅H₄₆N₁₀O₆

MW 822.92

InChIKey RAQFFJNNGHFOJQ-WNLXLMLMNA-N

Entry_Date 2023-09-01

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 3.16

logP 5.06118

PSA 200.18

MR 241.195

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.54446

PM7_Total_Energy_ev -9781.40192

PM7_Electronic_Energy_ev -108135.37921

PM7_Dipole_Debye 11.62135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.229

PM7_LUMO_Energy_ev -1.696

PM7_COSMO_Area_square_ang 810.09

PM7_COSMO_Volue_cubic_ang 962.19

PM7_Electron_Affinity_ev 1.696

PM7_Ionization_Energy_ev 8.229

PM7_Energy_Gap_ev 6.533

PM7_Global_Hardness_ev 3.2665

PM7_Global_Softness_ev 0.3061380682687892

PM7_Chemical_Potential_ev -4.9625

PM7_Electronigativity_ev 4.9625

PM7_Back_Donation_Energy_ev -0.816625

PM7_Electrophilicity_ev 3.769540218888719

OPENEYE_Name 2-[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-5-yl]acetamide

SMILES C(#N)c1ccc(nc1)NC2CCC(CC2)N(c3ccc(cc3)N4CCN(CC4)CC(=O)Nc5ccc6c(c5)C(=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)Nc1ccc2c(c1)C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O)C(=O)NCc1ccccc1

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

InChI_3D 1S/C45H46N10O6/c46-25-30-6-18-39(47-27-30)49-31-7-10-34(11-8-31)54(45(61)48-26-29-4-2-1-3-5-29)35-14-12-33(13-15-35)53-22-20-52(21-23-53)28-41(57)50-32-9-16-36-37(24-32)44(60)55(43(36)59)38-17-19-40(56)51-42(38)58/h1-6,9,12-16,18,24,27,31,34,38H,7-8,10-11,17,19-23,26,28H2,(H,47,49)(H,48,61)(H,50,57)(H,51,56,58)/t31-,34-,38-/m0/s1

AuxInfo 1/1/N:2,3,4,7,8,5,33,34,11,35,36,9,10,12,13,6,32,14,31,39,40,37,38,15,1,44,16,45,20,17,42,23,21,43,22,18,19,41,24,27,29,28,25,26,30,46,47,54,53,52,48,51,49,55,50,58,60,59,56,57,61/E:(2,3)(4,5)(7,8)(10,11)(12,13)(14,15)(20,21)(22,23)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;;;d6;d9;s10;d5;;;s1s5d16;s6;s15d18;d7s8;s9d10;s12d13;s11d15;s14;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:-13.2249,-13.928,0;-12.7974,-3.4038,0;-11.9335,-2.9001,0;-12.7989,-4.4039,0;-12.3486,-12.4331,0;.868,.5079,0;-11.0622,-3.4015,0;-11.9276,-4.9053,0;-5.1951,-6.0182,0;-6.0647,-4.5169,0;;-6.0649,-6.522,0;-6.9345,-5.0207,0;-11.4817,-11.9345,0;.868,-1.5037,0;-11.4877,-13.9396,0;-12.356,-13.4331,0;1.736,0,0;1.736,-1.0071,0;-11.0549,-4.4066,0;-5.1994,-5.0182,0;-6.939,-6.0258,0;0,-1.0058,0;-10.6135,-12.441,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;-.8639,-2.507,0;-9.3201,-6.4042,0;5.626,1.128,0;4.863,.4815,0;-10.0882,-9.2534,0;-8.7598,-10.3693,0;-9.4417,-8.4837,0;-8.1132,-9.5997,0;-4.3382,-3.517,0;-3.4687,-5.0182,0;-3.4685,-3.0132,0;-2.599,-4.5144,0;5.0358,-.5035,0;-9.744,-10.1923,0;-8.4509,-8.653,0;-10.1882,-4.9054,0;-1.7292,-3.0082,0;-14.0939,-14.4228,0;-10.6121,-13.4461,0;6.7536,-.2023,0;-4.334,-4.517,0;3.2858,-.5036,0;-2.5946,-3.5094,0;-.8653,-1.507,0;-9.7467,-11.9423,0;-9.3215,-5.4042,0;-8.4533,-6.903,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;.0028,-3.0058,0;-10.1854,-6.9054,0;-13.2307,-3.1545,0;-11.9349,-2.4001,0;-13.2319,-4.6539,0;-12.7805,-12.1812,0;.868,1.0079,0;-10.6303,-3.1496,0;-11.9284,-5.4053,0;-4.7613,-6.267,0;-6.0646,-4.0169,0;-.4337,.2487,0;-6.0627,-7.022,0;-7.3671,-4.77,0;-11.4802,-11.4345,0;.8677,-2.0037,0;-11.4914,-14.4396,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-10.5209,-9.504,0;-10.4098,-8.8705,0;-8.3271,-10.62,0;-8.932,-10.8388,0;-9.875,-8.2343,0;-9.2722,-8.0133,0;-7.6791,-9.3516,0;-7.7928,-9.9835,0;-4.8303,-3.6054,0;-4.5103,-3.0475,0;-3.1471,-5.401,0;-3.7903,-5.401,0;-3.7911,-2.6313,0;-3.1491,-2.6285,0;-2.1064,-4.4288,0;-2.4282,-4.9843,0;4.9495,-.996,0;-10.2364,-10.2793,0;-7.9583,-8.5674,0;-9.9388,-4.472,0;-10.4376,-5.3387,0;-1.4786,-3.4409,0;-1.9799,-2.5756,0;7.2238,-.3724,0;-1.2987,-1.2576,0;-9.3141,-12.1929,0;-8.8888,-5.1536,0;

Duplicates CHEMBL5186403_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186403_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186403_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186403_s0_p0.sdf

Formula	C₄₅H₄₆N₁₀O₆
MW	822.92
InChIKey	RAQFFJNNGHFOJQ-WNLXLMLMNA-N
Entry_Date	2023-09-01
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	3.16
logP	5.06118
PSA	200.18
MR	241.195
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.54446
PM7_Total_Energy_ev	-9781.40192
PM7_Electronic_Energy_ev	-108135.37921
PM7_Dipole_Debye	11.62135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.229
PM7_LUMO_Energy_ev	-1.696
PM7_COSMO_Area_square_ang	810.09
PM7_COSMO_Volue_cubic_ang	962.19
PM7_Electron_Affinity_ev	1.696
PM7_Ionization_Energy_ev	8.229
PM7_Energy_Gap_ev	6.533
PM7_Global_Hardness_ev	3.2665
PM7_Global_Softness_ev	0.3061380682687892
PM7_Chemical_Potential_ev	-4.9625
PM7_Electronigativity_ev	4.9625
PM7_Back_Donation_Energy_ev	-0.816625
PM7_Electrophilicity_ev	3.769540218888719
OPENEYE_Name	2-[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-5-yl]acetamide
SMILES	C(#N)c1ccc(nc1)NC2CCC(CC2)N(c3ccc(cc3)N4CCN(CC4)CC(=O)Nc5ccc6c(c5)C(=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)Nc1ccc2c(c1)C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O)C(=O)NCc1ccccc1
InChI	1/C45H46N10O6/c46-25-30-6-18-39(47-27-30)49-31-7-10-34(11-8-31)54(45(61)48-26-29-4-2-1-3-5-29)35-14-12-33(13-15-35)53-22-20-52(21-23-53)28-41(57)50-32-9-16-36-37(24-32)44(60)55(43(36)59)38-17-19-40(56)51-42(38)58/h1-6,9,12-16,18,24,27,31,34,38H,7-8,10-11,17,19-23,26,28H2,(H,47,49)(H,48,61)(H,50,57)(H,51,56,58)/f/h48-51H
InChI_3D	1S/C45H46N10O6/c46-25-30-6-18-39(47-27-30)49-31-7-10-34(11-8-31)54(45(61)48-26-29-4-2-1-3-5-29)35-14-12-33(13-15-35)53-22-20-52(21-23-53)28-41(57)50-32-9-16-36-37(24-32)44(60)55(43(36)59)38-17-19-40(56)51-42(38)58/h1-6,9,12-16,18,24,27,31,34,38H,7-8,10-11,17,19-23,26,28H2,(H,47,49)(H,48,61)(H,50,57)(H,51,56,58)/t31-,34-,38-/m0/s1
AuxInfo	1/1/N:2,3,4,7,8,5,33,34,11,35,36,9,10,12,13,6,32,14,31,39,40,37,38,15,1,44,16,45,20,17,42,23,21,43,22,18,19,41,24,27,29,28,25,26,30,46,47,54,53,52,48,51,49,55,50,58,60,59,56,57,61/E:(2,3)(4,5)(7,8)(10,11)(12,13)(14,15)(20,21)(22,23)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;;;d6;d9;s10;d5;;;s1s5d16;s6;s15d18;d7s8;s9d10;s12d13;s11d15;s14;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:-13.2249,-13.928,0;-12.7974,-3.4038,0;-11.9335,-2.9001,0;-12.7989,-4.4039,0;-12.3486,-12.4331,0;.868,.5079,0;-11.0622,-3.4015,0;-11.9276,-4.9053,0;-5.1951,-6.0182,0;-6.0647,-4.5169,0;;-6.0649,-6.522,0;-6.9345,-5.0207,0;-11.4817,-11.9345,0;.868,-1.5037,0;-11.4877,-13.9396,0;-12.356,-13.4331,0;1.736,0,0;1.736,-1.0071,0;-11.0549,-4.4066,0;-5.1994,-5.0182,0;-6.939,-6.0258,0;0,-1.0058,0;-10.6135,-12.441,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;-.8639,-2.507,0;-9.3201,-6.4042,0;5.626,1.128,0;4.863,.4815,0;-10.0882,-9.2534,0;-8.7598,-10.3693,0;-9.4417,-8.4837,0;-8.1132,-9.5997,0;-4.3382,-3.517,0;-3.4687,-5.0182,0;-3.4685,-3.0132,0;-2.599,-4.5144,0;5.0358,-.5035,0;-9.744,-10.1923,0;-8.4509,-8.653,0;-10.1882,-4.9054,0;-1.7292,-3.0082,0;-14.0939,-14.4228,0;-10.6121,-13.4461,0;6.7536,-.2023,0;-4.334,-4.517,0;3.2858,-.5036,0;-2.5946,-3.5094,0;-.8653,-1.507,0;-9.7467,-11.9423,0;-9.3215,-5.4042,0;-8.4533,-6.903,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;.0028,-3.0058,0;-10.1854,-6.9054,0;-13.2307,-3.1545,0;-11.9349,-2.4001,0;-13.2319,-4.6539,0;-12.7805,-12.1812,0;.868,1.0079,0;-10.6303,-3.1496,0;-11.9284,-5.4053,0;-4.7613,-6.267,0;-6.0646,-4.0169,0;-.4337,.2487,0;-6.0627,-7.022,0;-7.3671,-4.77,0;-11.4802,-11.4345,0;.8677,-2.0037,0;-11.4914,-14.4396,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-10.5209,-9.504,0;-10.4098,-8.8705,0;-8.3271,-10.62,0;-8.932,-10.8388,0;-9.875,-8.2343,0;-9.2722,-8.0133,0;-7.6791,-9.3516,0;-7.7928,-9.9835,0;-4.8303,-3.6054,0;-4.5103,-3.0475,0;-3.1471,-5.401,0;-3.7903,-5.401,0;-3.7911,-2.6313,0;-3.1491,-2.6285,0;-2.1064,-4.4288,0;-2.4282,-4.9843,0;4.9495,-.996,0;-10.2364,-10.2793,0;-7.9583,-8.5674,0;-9.9388,-4.472,0;-10.4376,-5.3387,0;-1.4786,-3.4409,0;-1.9799,-2.5756,0;7.2238,-.3724,0;-1.2987,-1.2576,0;-9.3141,-12.1929,0;-8.8888,-5.1536,0;
Duplicates	CHEMBL5186403_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186403_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186403_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186403_s0_p0.sdf