CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192067_p0 (2534430)

Formula C₃₃H₄₀F₂N₈O

MW 602.73

InChIKey VHYQVNSQHJHEQK-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 44

Number_Rings 7

Number_Bonds 90

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.49

logP 5.1721

PSA 85.58

MR 179.203

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.86168

PM7_Total_Energy_ev -7306.35571

PM7_Electronic_Energy_ev -74290.50586

PM7_Dipole_Debye 2.75211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.767

PM7_LUMO_Energy_ev -0.798

PM7_COSMO_Area_square_ang 592.26

PM7_COSMO_Volue_cubic_ang 731.47

PM7_Electron_Affinity_ev 0.798

PM7_Ionization_Energy_ev 7.767

PM7_Energy_Gap_ev 6.969

PM7_Global_Hardness_ev 3.4845

PM7_Global_Softness_ev 0.2869852202611565

PM7_Chemical_Potential_ev -4.2825

PM7_Electronigativity_ev 4.2825

PM7_Back_Donation_Energy_ev -0.871125

PM7_Electrophilicity_ev 2.631626668101593

OPENEYE_Name 2-[6-[6-cyclopropyl-5-fluoro-2-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)-1-piperidyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridyl]propan-2-ol

SMILES c1cc(nc(c1)n2c(c(c3c2nc(nc3)Nc4ccc(c(c4)F)N5CCC(CC5)N6CCN(CC6)C)F)C7CC7)C(C)(C)O

Canonical_SMILES CN1CCN(CC1)C1CCN(CC1)c1ccc(cc1F)Nc1ncc2c(n1)n(c1cccc(n1)C(O)(C)C)c(c2F)C1CC1

InChI 1/C33H40F2N8O/c1-33(2,44)27-5-4-6-28(38-27)43-30(21-7-8-21)29(35)24-20-36-32(39-31(24)43)37-22-9-10-26(25(34)19-22)42-13-11-23(12-14-42)41-17-15-40(3)16-18-41/h4-6,9-10,19-21,23,44H,7-8,11-18H2,1-3H3,(H,36,37,39)/f/h37H

InChI_3D 1S/C33H40F2N8O/c1-33(2,44)27-5-4-6-28(38-27)43-30(21-7-8-21)29(35)24-20-36-32(39-31(24)43)37-22-9-10-26(25(34)19-22)42-13-11-23(12-14-42)41-17-15-40(3)16-18-41/h4-6,9-10,19-21,23,44H,7-8,11-18H2,1-3H3,(H,36,37,39)

AuxInfo 1/1/N:30,31,32,1,4,5,18,19,3,2,20,21,22,23,26,27,24,25,6,7,28,10,29,8,11,9,14,16,12,13,15,17,33,43,44,34,41,35,36,40,39,38,37,42/E:(1,2)(7,8)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:84nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;d7;s2;s3d6;s6d9;s8;d12;s4;s8;d5;;;s18;;;s20;s21;;;s24;s25;s13s18s19;s20s21;;;;s14s30s31;s7d17;d14s16;d15s17;s13s15s16;s9s22s23;s24s25s29;s26s27s32;s10s17;s33;s11;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s41;s42;/rC:1.6018,-3.7377,0;-6.1608,-1.3242,0;-5.2919,-1.8192,0;.937,-4.4847,0;1.2928,-2.7866,0;-4.4287,-.314,0;-1.8258,.1969,0;-.9578,-.311,0;-6.1637,-.319,0;-4.4258,-1.3192,0;-5.2977,.1912,0;;.592,-.8146,0;-.0468,-4.2786,0;-.9578,-1.3181,0;.309,-2.5805,0;-2.6938,-1.3168,0;1.7666,.172,0;2.5329,-.4705,0;-7.9178,1.6786,0;-8.7766,.171,0;-7.0444,1.1811,0;-7.9032,-.3265,0;-10.8363,-.0834,0;-11.1458,1.6236,0;-11.8252,-.2627,0;-12.1348,1.4442,0;1.592,-.8145,0;-8.7795,1.1711,0;-.4631,-6.2507,0;-1.9572,-4.9212,0;-13.4633,.3218,0;-1.2102,-5.5859,0;-2.6938,-.311,0;-.3658,-3.3254,0;-1.8258,-1.8147,0;0,-1.6294,0;-7.0326,.176,0;-10.5014,.8588,0;-12.4794,.5002,0;-3.5591,-1.818,0;-1.8749,-6.333,0;-5.3005,1.1912,0;.309,.951,0;2.0912,-3.8402,0;-6.5928,-1.576,0;-5.2905,-2.3192,0;1.0936,-4.9596,0;1.6268,-2.4146,0;-3.9957,-.0641,0;-1.8258,.6969,0;2.0166,.605,0;1.2968,.3432,0;2.7834,-.9032,0;2.9157,-.1488,0;-8.2422,2.0591,0;-7.599,2.0638,0;-8.9453,-.2996,0;-9.2693,.256,0;-6.877,1.6522,0;-6.5512,1.099,0;-7.581,-.7089,0;-8.2231,-.7108,0;-10.3433,-.1669,0;-10.8334,-.5834,0;-11.3186,2.0927,0;-10.7135,1.8749,0;-11.6511,-.7314,0;-12.2561,-.5165,0;-12.6272,1.5306,0;-12.1362,1.9442,0;1.6792,-1.3069,0;-8.9537,1.6397,0;-.7955,-6.6242,0;-.1307,-5.8772,0;-.0896,-6.5831,0;-2.2896,-5.2947,0;-1.6248,-4.5476,0;-2.3307,-4.5888,0;-13.3741,-.1702,0;-13.5525,.8138,0;-13.9553,.2326,0;-3.5584,-2.318,0;-1.7177,-6.8076,0;

Duplicates CHEMBL5192067_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192067_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192067_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192067_p0.sdf

Formula	C₃₃H₄₀F₂N₈O
MW	602.73
InChIKey	VHYQVNSQHJHEQK-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	44
Number_Rings	7
Number_Bonds	90
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.49
logP	5.1721
PSA	85.58
MR	179.203
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.86168
PM7_Total_Energy_ev	-7306.35571
PM7_Electronic_Energy_ev	-74290.50586
PM7_Dipole_Debye	2.75211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.767
PM7_LUMO_Energy_ev	-0.798
PM7_COSMO_Area_square_ang	592.26
PM7_COSMO_Volue_cubic_ang	731.47
PM7_Electron_Affinity_ev	0.798
PM7_Ionization_Energy_ev	7.767
PM7_Energy_Gap_ev	6.969
PM7_Global_Hardness_ev	3.4845
PM7_Global_Softness_ev	0.2869852202611565
PM7_Chemical_Potential_ev	-4.2825
PM7_Electronigativity_ev	4.2825
PM7_Back_Donation_Energy_ev	-0.871125
PM7_Electrophilicity_ev	2.631626668101593
OPENEYE_Name	2-[6-[6-cyclopropyl-5-fluoro-2-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)-1-piperidyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridyl]propan-2-ol
SMILES	c1cc(nc(c1)n2c(c(c3c2nc(nc3)Nc4ccc(c(c4)F)N5CCC(CC5)N6CCN(CC6)C)F)C7CC7)C(C)(C)O
Canonical_SMILES	CN1CCN(CC1)C1CCN(CC1)c1ccc(cc1F)Nc1ncc2c(n1)n(c1cccc(n1)C(O)(C)C)c(c2F)C1CC1
InChI	1/C33H40F2N8O/c1-33(2,44)27-5-4-6-28(38-27)43-30(21-7-8-21)29(35)24-20-36-32(39-31(24)43)37-22-9-10-26(25(34)19-22)42-13-11-23(12-14-42)41-17-15-40(3)16-18-41/h4-6,9-10,19-21,23,44H,7-8,11-18H2,1-3H3,(H,36,37,39)/f/h37H
InChI_3D	1S/C33H40F2N8O/c1-33(2,44)27-5-4-6-28(38-27)43-30(21-7-8-21)29(35)24-20-36-32(39-31(24)43)37-22-9-10-26(25(34)19-22)42-13-11-23(12-14-42)41-17-15-40(3)16-18-41/h4-6,9-10,19-21,23,44H,7-8,11-18H2,1-3H3,(H,36,37,39)
AuxInfo	1/1/N:30,31,32,1,4,5,18,19,3,2,20,21,22,23,26,27,24,25,6,7,28,10,29,8,11,9,14,16,12,13,15,17,33,43,44,34,41,35,36,40,39,38,37,42/E:(1,2)(7,8)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:84nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;d7;s2;s3d6;s6d9;s8;d12;s4;s8;d5;;;s18;;;s20;s21;;;s24;s25;s13s18s19;s20s21;;;;s14s30s31;s7d17;d14s16;d15s17;s13s15s16;s9s22s23;s24s25s29;s26s27s32;s10s17;s33;s11;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s41;s42;/rC:1.6018,-3.7377,0;-6.1608,-1.3242,0;-5.2919,-1.8192,0;.937,-4.4847,0;1.2928,-2.7866,0;-4.4287,-.314,0;-1.8258,.1969,0;-.9578,-.311,0;-6.1637,-.319,0;-4.4258,-1.3192,0;-5.2977,.1912,0;;.592,-.8146,0;-.0468,-4.2786,0;-.9578,-1.3181,0;.309,-2.5805,0;-2.6938,-1.3168,0;1.7666,.172,0;2.5329,-.4705,0;-7.9178,1.6786,0;-8.7766,.171,0;-7.0444,1.1811,0;-7.9032,-.3265,0;-10.8363,-.0834,0;-11.1458,1.6236,0;-11.8252,-.2627,0;-12.1348,1.4442,0;1.592,-.8145,0;-8.7795,1.1711,0;-.4631,-6.2507,0;-1.9572,-4.9212,0;-13.4633,.3218,0;-1.2102,-5.5859,0;-2.6938,-.311,0;-.3658,-3.3254,0;-1.8258,-1.8147,0;0,-1.6294,0;-7.0326,.176,0;-10.5014,.8588,0;-12.4794,.5002,0;-3.5591,-1.818,0;-1.8749,-6.333,0;-5.3005,1.1912,0;.309,.951,0;2.0912,-3.8402,0;-6.5928,-1.576,0;-5.2905,-2.3192,0;1.0936,-4.9596,0;1.6268,-2.4146,0;-3.9957,-.0641,0;-1.8258,.6969,0;2.0166,.605,0;1.2968,.3432,0;2.7834,-.9032,0;2.9157,-.1488,0;-8.2422,2.0591,0;-7.599,2.0638,0;-8.9453,-.2996,0;-9.2693,.256,0;-6.877,1.6522,0;-6.5512,1.099,0;-7.581,-.7089,0;-8.2231,-.7108,0;-10.3433,-.1669,0;-10.8334,-.5834,0;-11.3186,2.0927,0;-10.7135,1.8749,0;-11.6511,-.7314,0;-12.2561,-.5165,0;-12.6272,1.5306,0;-12.1362,1.9442,0;1.6792,-1.3069,0;-8.9537,1.6397,0;-.7955,-6.6242,0;-.1307,-5.8772,0;-.0896,-6.5831,0;-2.2896,-5.2947,0;-1.6248,-4.5476,0;-2.3307,-4.5888,0;-13.3741,-.1702,0;-13.5525,.8138,0;-13.9553,.2326,0;-3.5584,-2.318,0;-1.7177,-6.8076,0;
Duplicates	CHEMBL5192067_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192067_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192067_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192067_p0.sdf