CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197866_p7 (2540774)

Formula C₂₄H₂₆FN₆O₃

MW 465.51

InChIKey DFTOONDZZWJTIX-UTYNTNRCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.2

logP 3.1332

PSA 93.91

MR 132.335

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.63303

PM7_Total_Energy_ev -5759.17773

PM7_Electronic_Energy_ev -50411.28591

PM7_Dipole_Debye 26.97939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.581

PM7_LUMO_Energy_ev -4.035

PM7_COSMO_Area_square_ang 464.07

PM7_COSMO_Volue_cubic_ang 536.04

PM7_Electron_Affinity_ev 4.035

PM7_Ionization_Energy_ev 10.581

PM7_Energy_Gap_ev 6.546

PM7_Global_Hardness_ev 3.273

PM7_Global_Softness_ev 0.30553009471432935

PM7_Chemical_Potential_ev -7.308

PM7_Electronigativity_ev 7.308

PM7_Back_Donation_Energy_ev -0.81825

PM7_Electrophilicity_ev 8.158702108157653

OPENEYE_Name [6-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-pyrimidin-2-yl]amino]-3-pyridyl]-(4-ethylpiperazin-4-ium-1-yl)methanone

SMILES c1cc2c(cc1c3c(cnc(n3)Nc4ccc(cn4)C(=O)N5CC[NH+](CC5)CC)F)OCCO2

Canonical_SMILES CC[NH+]1CCN(CC1)C(=O)c1ccc(nc1)Nc1ncc(c(n1)c1ccc2c(c1)OCCO2)F

InChI 1/C24H25FN6O3/c1-2-30-7-9-31(10-8-30)23(32)17-4-6-21(26-14-17)28-24-27-15-18(25)22(29-24)16-3-5-19-20(13-16)34-12-11-33-19/h3-6,13-15H,2,7-12H2,1H3,(H,26,27,28,29)/p+1/fC24H26FN6O3/h28,30H/q+1

InChI_3D 1S/C24H25FN6O3/c1-2-30-7-9-31(10-8-30)23(32)17-4-6-21(26-14-17)28-24-27-15-18(25)22(29-24)16-3-5-19-20(13-16)34-12-11-33-19/h3-6,13-15H,2,7-12H2,1H3,(H,26,27,28,29)/p+1

AuxInfo 1/1/N:23,24,1,2,3,4,19,20,17,18,21,22,5,6,7,8,9,12,10,11,14,13,16,15,34,25,26,30,27,29,28,31,32,33/E:(7,8)(9,10)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;s3;s5d10;d7;s8s12;s4;;s9;;;s17;s18;;s21;;s23;s6d14;s7d15;d13s15;s16s17s18;s19s20s24;s14s15;d16;s10s21;s11s22;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s30;s29;/rC:-2.5791,-1.5091,0;;-2.5689,-2.5146,0;-.8675,.4975,0;-4.3151,-1.5167,0;.8675,1.5027,0;-4.3343,1.4875,0;-3.4523,-1.0101,0;.8675,.4975,0;-3.4404,-3.0162,0;-4.3142,-2.5183,0;-4.3284,.4824,0;-3.4582,-.0102,0;-.8675,1.5027,0;-2.5995,1.4976,0;2.3818,-.3797,0;3.2472,1.119,0;4.1124,-.3846,0;4.1184,1.6203,0;4.9836,.1167,0;-4.3007,-4.526,0;-5.1745,-4.0281,0;5.9302,3.7062,0;5.5886,2.7664,0;0,2.0104,0;-3.4699,2,0;-2.5937,.4925,0;3.2485,.119,0;4.9909,1.1216,0;-1.735,2.0001,0;2.3803,-1.3797,0;-3.4298,-4.019,0;-5.1774,-3.0233,0;-5.1908,-.0239,0;-2.148,-1.256,0;0,-.5,0;-2.1348,-2.7627,0;-1.3001,.2469,0;-4.7492,-1.2685,0;1.3012,1.7514,0;-4.7695,1.7337,0;2.7548,1.032,0;3.0764,1.589,0;4.4329,-.7684,0;3.7898,-.7666,0;3.7968,2.0032,0;4.4389,2.0041,0;5.4765,.2009,0;5.153,-.3537,0;-3.9776,-4.9076,0;-4.6201,-4.9106,0;-5.3433,-4.4988,0;-5.6672,-3.9432,0;5.4603,3.877,0;6.4001,3.5354,0;6.101,4.1761,0;6.0585,2.5956,0;5.1187,2.9372,0;-1.7365,2.5001,0;5.483,1.0331,0;

Duplicates CHEMBL5197866_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197866_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197866_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197866_p7.sdf

Formula	C₂₄H₂₆FN₆O₃
MW	465.51
InChIKey	DFTOONDZZWJTIX-UTYNTNRCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.2
logP	3.1332
PSA	93.91
MR	132.335
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.63303
PM7_Total_Energy_ev	-5759.17773
PM7_Electronic_Energy_ev	-50411.28591
PM7_Dipole_Debye	26.97939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.581
PM7_LUMO_Energy_ev	-4.035
PM7_COSMO_Area_square_ang	464.07
PM7_COSMO_Volue_cubic_ang	536.04
PM7_Electron_Affinity_ev	4.035
PM7_Ionization_Energy_ev	10.581
PM7_Energy_Gap_ev	6.546
PM7_Global_Hardness_ev	3.273
PM7_Global_Softness_ev	0.30553009471432935
PM7_Chemical_Potential_ev	-7.308
PM7_Electronigativity_ev	7.308
PM7_Back_Donation_Energy_ev	-0.81825
PM7_Electrophilicity_ev	8.158702108157653
OPENEYE_Name	[6-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-pyrimidin-2-yl]amino]-3-pyridyl]-(4-ethylpiperazin-4-ium-1-yl)methanone
SMILES	c1cc2c(cc1c3c(cnc(n3)Nc4ccc(cn4)C(=O)N5CC[NH+](CC5)CC)F)OCCO2
Canonical_SMILES	CC[NH+]1CCN(CC1)C(=O)c1ccc(nc1)Nc1ncc(c(n1)c1ccc2c(c1)OCCO2)F
InChI	1/C24H25FN6O3/c1-2-30-7-9-31(10-8-30)23(32)17-4-6-21(26-14-17)28-24-27-15-18(25)22(29-24)16-3-5-19-20(13-16)34-12-11-33-19/h3-6,13-15H,2,7-12H2,1H3,(H,26,27,28,29)/p+1/fC24H26FN6O3/h28,30H/q+1
InChI_3D	1S/C24H25FN6O3/c1-2-30-7-9-31(10-8-30)23(32)17-4-6-21(26-14-17)28-24-27-15-18(25)22(29-24)16-3-5-19-20(13-16)34-12-11-33-19/h3-6,13-15H,2,7-12H2,1H3,(H,26,27,28,29)/p+1
AuxInfo	1/1/N:23,24,1,2,3,4,19,20,17,18,21,22,5,6,7,8,9,12,10,11,14,13,16,15,34,25,26,30,27,29,28,31,32,33/E:(7,8)(9,10)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;s3;s5d10;d7;s8s12;s4;;s9;;;s17;s18;;s21;;s23;s6d14;s7d15;d13s15;s16s17s18;s19s20s24;s14s15;d16;s10s21;s11s22;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s30;s29;/rC:-2.5791,-1.5091,0;;-2.5689,-2.5146,0;-.8675,.4975,0;-4.3151,-1.5167,0;.8675,1.5027,0;-4.3343,1.4875,0;-3.4523,-1.0101,0;.8675,.4975,0;-3.4404,-3.0162,0;-4.3142,-2.5183,0;-4.3284,.4824,0;-3.4582,-.0102,0;-.8675,1.5027,0;-2.5995,1.4976,0;2.3818,-.3797,0;3.2472,1.119,0;4.1124,-.3846,0;4.1184,1.6203,0;4.9836,.1167,0;-4.3007,-4.526,0;-5.1745,-4.0281,0;5.9302,3.7062,0;5.5886,2.7664,0;0,2.0104,0;-3.4699,2,0;-2.5937,.4925,0;3.2485,.119,0;4.9909,1.1216,0;-1.735,2.0001,0;2.3803,-1.3797,0;-3.4298,-4.019,0;-5.1774,-3.0233,0;-5.1908,-.0239,0;-2.148,-1.256,0;0,-.5,0;-2.1348,-2.7627,0;-1.3001,.2469,0;-4.7492,-1.2685,0;1.3012,1.7514,0;-4.7695,1.7337,0;2.7548,1.032,0;3.0764,1.589,0;4.4329,-.7684,0;3.7898,-.7666,0;3.7968,2.0032,0;4.4389,2.0041,0;5.4765,.2009,0;5.153,-.3537,0;-3.9776,-4.9076,0;-4.6201,-4.9106,0;-5.3433,-4.4988,0;-5.6672,-3.9432,0;5.4603,3.877,0;6.4001,3.5354,0;6.101,4.1761,0;6.0585,2.5956,0;5.1187,2.9372,0;-1.7365,2.5001,0;5.483,1.0331,0;
Duplicates	CHEMBL5197866_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197866_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197866_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197866_p7.sdf