CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199347_p0 (2542304)

Formula C₃₃H₄₁N₇O

MW 551.73

InChIKey QENAKPQKNQSLHJ-CSKMVECVNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 41

Number_Rings 7

Number_Bonds 88

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.59

logP 6.052

PSA 82.34

MR 172.216

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.6151

PM7_Total_Energy_ev -6203.3003

PM7_Electronic_Energy_ev -65041.11602

PM7_Dipole_Debye 4.36182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.334

PM7_LUMO_Energy_ev -0.484

PM7_COSMO_Area_square_ang 564.21

PM7_COSMO_Volue_cubic_ang 699.3

PM7_Electron_Affinity_ev 0.484

PM7_Ionization_Energy_ev 7.334

PM7_Energy_Gap_ev 6.85

PM7_Global_Hardness_ev 3.425

PM7_Global_Softness_ev 0.291970802919708

PM7_Chemical_Potential_ev -3.909

PM7_Electronigativity_ev 3.909

PM7_Back_Donation_Energy_ev -0.85625

PM7_Electrophilicity_ev 2.2306979562043794

OPENEYE_Name 2-[6-[6-cyclopropyl-2-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridyl]propan-2-ol

SMILES c1cc(nc(c1)n2c(cc3c2nc(nc3)Nc4ccc(cc4)N5CCC6(CC5)CCN(CC6)C)C7CC7)C(C)(C)O

Canonical_SMILES CN1CCC2(CC1)CCN(CC2)c1ccc(cc1)Nc1ncc2c(n1)n(c1cccc(n1)C(O)(C)C)c(c2)C1CC1

InChI 1/C33H41N7O/c1-32(2,41)28-5-4-6-29(36-28)40-27(23-7-8-23)21-24-22-34-31(37-30(24)40)35-25-9-11-26(12-10-25)39-19-15-33(16-20-39)13-17-38(3)18-14-33/h4-6,9-12,21-23,41H,7-8,13-20H2,1-3H3,(H,34,35,37)/f/h35H

InChI_3D 1S/C33H41N7O/c1-32(2,41)28-5-4-6-29(36-28)40-27(23-7-8-23)21-24-22-34-31(37-30(24)40)35-25-9-11-26(12-10-25)39-19-15-33(16-20-39)13-17-38(3)18-14-33/h4-6,9-12,21-23,41H,7-8,13-20H2,1-3H3,(H,34,35,37)

AuxInfo 1/1/N:30,31,32,1,6,7,18,19,4,5,2,3,22,23,20,21,26,27,24,25,8,9,28,10,12,11,13,14,16,15,17,33,29,34,40,35,36,39,38,37,41/E:(1,2)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/F:m/E:m/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;s8d9;s2d3;s4d5;d8;s6;s10;d7;;;s18;;;;;s20;s21;s22;s23;s13s18s19;s20s21s22s23;;;;s14s30s31;s9d17;d14s16;d15s17;s13s15s16;s11s24s25;s26s27s32;s12s17;s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s30;s30;s31;s31;s31;s32;s32;s32;s40;s41;/rC:9.4451,.8672,0;1.5014,.8607,0;1.4935,-.8743,0;2.5066,.8561,0;2.4987,-.8789,0;9.237,-.1109,0;8.7059,1.5408,0;6.2036,3.3227,0;4.5196,2.5903,0;5.5252,2.5785,0;1,-.0046,0;3.0104,-.0138,0;7.1212,2.9077,0;8.2801,-.4186,0;6.0235,1.7033,0;7.749,1.2331,0;4.5143,.8454,0;7.6537,4.3463,0;8.6375,4.1672,0;-1.5075,-.864,0;-1.5075,.8776,0;-2.5125,-.864,0;-2.5125,.8816,0;-.5075,-.8672,0;-.4999,.8724,0;-3.5227,-.864,0;-3.5227,.8816,0;7.9901,3.4026,0;-2.0075,.0084,0;7.0939,-1.1887,0;7.864,-2.3748,0;-5.0306,.0046,0;8.072,-1.3967,0;4.0166,1.7194,0;7.5312,.2519,0;5.515,.8422,0;7.0099,1.9067,0;;-4.0306,.006,0;4.0104,-.0183,0;9.0502,-1.6047,0;9.9211,1.0203,0;1.2528,1.2944,0;1.2409,-1.3058,0;2.7573,1.2887,0;2.7454,-1.3138,0;9.6081,-.4461,0;8.8121,2.0294,0;6.1026,3.8123,0;4.2722,3.0248,0;7.6567,4.8463,0;7.1608,4.2626,0;9.0693,3.9151,0;8.811,4.6361,0;-1.4222,-1.3567,0;-1.9779,-1.0335,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-2.0428,-1.0354,0;-2.5995,-1.3564,0;-2.5994,1.374,0;-2.0427,1.0528,0;-.0385,-1.0406,0;-.5963,-1.3592,0;-.5845,1.3652,0;-.0294,1.0416,0;-3.4351,-1.3563,0;-3.992,-1.0365,0;-3.9923,1.0532,0;-3.4355,1.3739,0;8.3095,3.0179,0;6.9899,-1.6778,0;7.1979,-.6996,0;6.6049,-1.0847,0;8.3531,-2.4789,0;7.375,-2.2708,0;7.76,-2.8639,0;-5.0299,-.4954,0;-5.0313,.5046,0;-5.5306,.0039,0;4.2584,-.4525,0;9.2046,-2.0803,0;

Duplicates CHEMBL5199347_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199347_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199347_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199347_p0.sdf

Formula	C₃₃H₄₁N₇O
MW	551.73
InChIKey	QENAKPQKNQSLHJ-CSKMVECVNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	41
Number_Rings	7
Number_Bonds	88
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.59
logP	6.052
PSA	82.34
MR	172.216
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.6151
PM7_Total_Energy_ev	-6203.3003
PM7_Electronic_Energy_ev	-65041.11602
PM7_Dipole_Debye	4.36182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.334
PM7_LUMO_Energy_ev	-0.484
PM7_COSMO_Area_square_ang	564.21
PM7_COSMO_Volue_cubic_ang	699.3
PM7_Electron_Affinity_ev	0.484
PM7_Ionization_Energy_ev	7.334
PM7_Energy_Gap_ev	6.85
PM7_Global_Hardness_ev	3.425
PM7_Global_Softness_ev	0.291970802919708
PM7_Chemical_Potential_ev	-3.909
PM7_Electronigativity_ev	3.909
PM7_Back_Donation_Energy_ev	-0.85625
PM7_Electrophilicity_ev	2.2306979562043794
OPENEYE_Name	2-[6-[6-cyclopropyl-2-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridyl]propan-2-ol
SMILES	c1cc(nc(c1)n2c(cc3c2nc(nc3)Nc4ccc(cc4)N5CCC6(CC5)CCN(CC6)C)C7CC7)C(C)(C)O
Canonical_SMILES	CN1CCC2(CC1)CCN(CC2)c1ccc(cc1)Nc1ncc2c(n1)n(c1cccc(n1)C(O)(C)C)c(c2)C1CC1
InChI	1/C33H41N7O/c1-32(2,41)28-5-4-6-29(36-28)40-27(23-7-8-23)21-24-22-34-31(37-30(24)40)35-25-9-11-26(12-10-25)39-19-15-33(16-20-39)13-17-38(3)18-14-33/h4-6,9-12,21-23,41H,7-8,13-20H2,1-3H3,(H,34,35,37)/f/h35H
InChI_3D	1S/C33H41N7O/c1-32(2,41)28-5-4-6-29(36-28)40-27(23-7-8-23)21-24-22-34-31(37-30(24)40)35-25-9-11-26(12-10-25)39-19-15-33(16-20-39)13-17-38(3)18-14-33/h4-6,9-12,21-23,41H,7-8,13-20H2,1-3H3,(H,34,35,37)
AuxInfo	1/1/N:30,31,32,1,6,7,18,19,4,5,2,3,22,23,20,21,26,27,24,25,8,9,28,10,12,11,13,14,16,15,17,33,29,34,40,35,36,39,38,37,41/E:(1,2)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/F:m/E:m/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;s8d9;s2d3;s4d5;d8;s6;s10;d7;;;s18;;;;;s20;s21;s22;s23;s13s18s19;s20s21s22s23;;;;s14s30s31;s9d17;d14s16;d15s17;s13s15s16;s11s24s25;s26s27s32;s12s17;s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s30;s30;s31;s31;s31;s32;s32;s32;s40;s41;/rC:9.4451,.8672,0;1.5014,.8607,0;1.4935,-.8743,0;2.5066,.8561,0;2.4987,-.8789,0;9.237,-.1109,0;8.7059,1.5408,0;6.2036,3.3227,0;4.5196,2.5903,0;5.5252,2.5785,0;1,-.0046,0;3.0104,-.0138,0;7.1212,2.9077,0;8.2801,-.4186,0;6.0235,1.7033,0;7.749,1.2331,0;4.5143,.8454,0;7.6537,4.3463,0;8.6375,4.1672,0;-1.5075,-.864,0;-1.5075,.8776,0;-2.5125,-.864,0;-2.5125,.8816,0;-.5075,-.8672,0;-.4999,.8724,0;-3.5227,-.864,0;-3.5227,.8816,0;7.9901,3.4026,0;-2.0075,.0084,0;7.0939,-1.1887,0;7.864,-2.3748,0;-5.0306,.0046,0;8.072,-1.3967,0;4.0166,1.7194,0;7.5312,.2519,0;5.515,.8422,0;7.0099,1.9067,0;;-4.0306,.006,0;4.0104,-.0183,0;9.0502,-1.6047,0;9.9211,1.0203,0;1.2528,1.2944,0;1.2409,-1.3058,0;2.7573,1.2887,0;2.7454,-1.3138,0;9.6081,-.4461,0;8.8121,2.0294,0;6.1026,3.8123,0;4.2722,3.0248,0;7.6567,4.8463,0;7.1608,4.2626,0;9.0693,3.9151,0;8.811,4.6361,0;-1.4222,-1.3567,0;-1.9779,-1.0335,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-2.0428,-1.0354,0;-2.5995,-1.3564,0;-2.5994,1.374,0;-2.0427,1.0528,0;-.0385,-1.0406,0;-.5963,-1.3592,0;-.5845,1.3652,0;-.0294,1.0416,0;-3.4351,-1.3563,0;-3.992,-1.0365,0;-3.9923,1.0532,0;-3.4355,1.3739,0;8.3095,3.0179,0;6.9899,-1.6778,0;7.1979,-.6996,0;6.6049,-1.0847,0;8.3531,-2.4789,0;7.375,-2.2708,0;7.76,-2.8639,0;-5.0299,-.4954,0;-5.0313,.5046,0;-5.5306,.0039,0;4.2584,-.4525,0;9.2046,-2.0803,0;
Duplicates	CHEMBL5199347_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199347_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199347_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199347_p0.sdf