CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192067_p7 (2534431)

Formula C₃₃H₄₁F₂N₈O

MW 603.74

InChIKey VHYQVNSQHJHEQK-SSZBWGSINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 85

Number_Heavy_Atoms 44

Number_Rings 7

Number_Bonds 91

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.49

logP 5.3863

PSA 86.78

MR 180.165

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 173.22314

PM7_Total_Energy_ev -7313.50182

PM7_Electronic_Energy_ev -74854.12675

PM7_Dipole_Debye 46.88575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.382

PM7_LUMO_Energy_ev -3.909

PM7_COSMO_Area_square_ang 592.75

PM7_COSMO_Volue_cubic_ang 731.01

PM7_Electron_Affinity_ev 3.909

PM7_Ionization_Energy_ev 9.382

PM7_Energy_Gap_ev 5.473

PM7_Global_Hardness_ev 2.7365

PM7_Global_Softness_ev 0.3654302941713868

PM7_Chemical_Potential_ev -6.6455

PM7_Electronigativity_ev 6.6455

PM7_Back_Donation_Energy_ev -0.684125

PM7_Electrophilicity_ev 8.069188790425727

OPENEYE_Name 2-[6-[6-cyclopropyl-5-fluoro-2-[3-fluoro-4-[4-(4-methylpiperazin-4-ium-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)N6CC[NH+](CC6)C)F)C7CC7)C(C)(C)O

Canonical_SMILES C[N@@H+]1CCN(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)/p+1/fC33H41F2N8O/h37,40H/q+1

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)/p+1

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:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40;/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;-8.7766,.171,0;-7.9178,1.6786,0;-7.9032,-.3265,0;-7.0444,1.1811,0;-8.7494,3.58,0;-10.3756,2.9757,0;-9.0996,4.5222,0;-10.7257,3.9178,0;1.592,-.8145,0;-8.7795,1.1711,0;-.4631,-6.2507,0;-1.9572,-4.9212,0;-9.4989,6.343,0;-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;-9.3891,2.8114,0;-10.0894,4.6957,0;-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;-9.2693,.256,0;-8.9453,-.2996,0;-7.599,2.0638,0;-8.2422,2.0591,0;-8.2231,-.7108,0;-7.581,-.7089,0;-6.5512,1.099,0;-6.877,1.6522,0;-8.4262,3.1986,0;-8.3179,3.8326,0;-10.8673,2.8851,0;-10.3712,2.4757,0;-8.6076,4.6114,0;-9.101,5.0222,0;-11.0512,4.2974,0;-11.1565,3.6641,0;1.6792,-1.3069,0;-9.2715,1.0819,0;-.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;-9.0282,6.1743,0;-9.9696,6.5118,0;-9.3302,6.8137,0;-3.5584,-2.318,0;-1.7177,-6.8076,0;-10.5246,4.9419,0;

Duplicates CHEMBL5192067_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192067_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192067_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192067_p7.sdf

Formula	C₃₃H₄₁F₂N₈O
MW	603.74
InChIKey	VHYQVNSQHJHEQK-SSZBWGSINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	85
Number_Heavy_Atoms	44
Number_Rings	7
Number_Bonds	91
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.49
logP	5.3863
PSA	86.78
MR	180.165
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	173.22314
PM7_Total_Energy_ev	-7313.50182
PM7_Electronic_Energy_ev	-74854.12675
PM7_Dipole_Debye	46.88575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.382
PM7_LUMO_Energy_ev	-3.909
PM7_COSMO_Area_square_ang	592.75
PM7_COSMO_Volue_cubic_ang	731.01
PM7_Electron_Affinity_ev	3.909
PM7_Ionization_Energy_ev	9.382
PM7_Energy_Gap_ev	5.473
PM7_Global_Hardness_ev	2.7365
PM7_Global_Softness_ev	0.3654302941713868
PM7_Chemical_Potential_ev	-6.6455
PM7_Electronigativity_ev	6.6455
PM7_Back_Donation_Energy_ev	-0.684125
PM7_Electrophilicity_ev	8.069188790425727
OPENEYE_Name	2-[6-[6-cyclopropyl-5-fluoro-2-[3-fluoro-4-[4-(4-methylpiperazin-4-ium-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)N6CC[NH+](CC6)C)F)C7CC7)C(C)(C)O
Canonical_SMILES	C[N@@H+]1CCN(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)/p+1/fC33H41F2N8O/h37,40H/q+1
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)/p+1
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:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40;/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;-8.7766,.171,0;-7.9178,1.6786,0;-7.9032,-.3265,0;-7.0444,1.1811,0;-8.7494,3.58,0;-10.3756,2.9757,0;-9.0996,4.5222,0;-10.7257,3.9178,0;1.592,-.8145,0;-8.7795,1.1711,0;-.4631,-6.2507,0;-1.9572,-4.9212,0;-9.4989,6.343,0;-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;-9.3891,2.8114,0;-10.0894,4.6957,0;-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;-9.2693,.256,0;-8.9453,-.2996,0;-7.599,2.0638,0;-8.2422,2.0591,0;-8.2231,-.7108,0;-7.581,-.7089,0;-6.5512,1.099,0;-6.877,1.6522,0;-8.4262,3.1986,0;-8.3179,3.8326,0;-10.8673,2.8851,0;-10.3712,2.4757,0;-8.6076,4.6114,0;-9.101,5.0222,0;-11.0512,4.2974,0;-11.1565,3.6641,0;1.6792,-1.3069,0;-9.2715,1.0819,0;-.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;-9.0282,6.1743,0;-9.9696,6.5118,0;-9.3302,6.8137,0;-3.5584,-2.318,0;-1.7177,-6.8076,0;-10.5246,4.9419,0;
Duplicates	CHEMBL5192067_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192067_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192067_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192067_p7.sdf