CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189992_p7 (2532151)

Formula C₂₂H₂₄FN₆O₂

MW 423.47

InChIKey GGCGIJHMDOQYGZ-TZLLTBIQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.09

logP 3.1516

PSA 89.01

MR 122.205

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 160.25291

PM7_Total_Energy_ev -5190.64599

PM7_Electronic_Energy_ev -43247.05741

PM7_Dipole_Debye 31.53536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.441

PM7_LUMO_Energy_ev -3.893

PM7_COSMO_Area_square_ang 426.53

PM7_COSMO_Volue_cubic_ang 489.87

PM7_Electron_Affinity_ev 3.893

PM7_Ionization_Energy_ev 10.441

PM7_Energy_Gap_ev 6.548

PM7_Global_Hardness_ev 3.274

PM7_Global_Softness_ev 0.30543677458766033

PM7_Chemical_Potential_ev -7.167

PM7_Electronigativity_ev 7.167

PM7_Back_Donation_Energy_ev -0.8185

PM7_Electrophilicity_ev 7.8445157299938915

OPENEYE_Name 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-~{N}-[5-(piperazin-4-ium-1-ylmethyl)-2-pyridyl]pyrimidin-2-amine

SMILES c1cc2c(cc1c3c(cnc(n3)Nc4ccc(cn4)CN5CC[NH2+]CC5)F)OCCO2

Canonical_SMILES Fc1cnc(nc1c1ccc2c(c1)OCCO2)Nc1ccc(cn1)CN1CC[NH2+]CC1

InChI 1/C22H23FN6O2/c23-17-13-26-22(28-21(17)16-2-3-18-19(11-16)31-10-9-30-18)27-20-4-1-15(12-25-20)14-29-7-5-24-6-8-29/h1-4,11-13,24H,5-10,14H2,(H,25,26,27,28)/p+1/fC22H24FN6O2/h24,27H/q+1

InChI_3D 1S/C22H23FN6O2/c23-17-13-26-22(28-21(17)16-2-3-18-19(11-16)31-10-9-30-18)27-20-4-1-15(12-25-20)14-29-7-5-24-6-8-29/h1-4,11-13,24H,5-10,14H2,(H,25,26,27,28)/p+1

AuxInfo 1/1/N:2,1,3,4,16,17,18,19,20,21,5,6,7,22,9,8,12,10,11,14,13,15,31,26,23,24,28,25,27,29,30/E:(5,6)(7,8)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;s3;s5d10;d7;s8s12;s4;;;;s16;s17;;s20;s9;s6d14;s7d15;d13s15;s16s17;s18s19s22;s14s15;s10s20;s11s21;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;s28;s26;/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;4.3332,-.5077,0;3.4636,-2.0088,0;3.4635,-.0039,0;2.5939,-1.505,0;-4.3007,-4.526,0;-5.1745,-4.0281,0;1.7328,-.0038,0;0,2.0104,0;-3.4699,2,0;-2.5937,.4925,0;4.3375,-1.5126,0;2.5981,-.505,0;-1.735,2.0001,0;-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;4.504,-.0378,0;4.8258,-.5933,0;3.783,-2.3935,0;3.1409,-2.3907,0;3.1419,.379,0;3.7851,.379,0;2.4218,-1.9744,0;2.1018,-1.4166,0;-3.9776,-4.9076,0;-4.6201,-4.9106,0;-5.3433,-4.4988,0;-5.6672,-3.9432,0;1.9834,.4289,0;1.4822,-.4364,0;4.8299,-1.4256,0;-1.7365,2.5001,0;4.5069,-1.9831,0;

Duplicates CHEMBL5189992_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189992_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189992_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189992_p7.sdf

Formula	C₂₂H₂₄FN₆O₂
MW	423.47
InChIKey	GGCGIJHMDOQYGZ-TZLLTBIQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.09
logP	3.1516
PSA	89.01
MR	122.205
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	160.25291
PM7_Total_Energy_ev	-5190.64599
PM7_Electronic_Energy_ev	-43247.05741
PM7_Dipole_Debye	31.53536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.441
PM7_LUMO_Energy_ev	-3.893
PM7_COSMO_Area_square_ang	426.53
PM7_COSMO_Volue_cubic_ang	489.87
PM7_Electron_Affinity_ev	3.893
PM7_Ionization_Energy_ev	10.441
PM7_Energy_Gap_ev	6.548
PM7_Global_Hardness_ev	3.274
PM7_Global_Softness_ev	0.30543677458766033
PM7_Chemical_Potential_ev	-7.167
PM7_Electronigativity_ev	7.167
PM7_Back_Donation_Energy_ev	-0.8185
PM7_Electrophilicity_ev	7.8445157299938915
OPENEYE_Name	4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-~{N}-[5-(piperazin-4-ium-1-ylmethyl)-2-pyridyl]pyrimidin-2-amine
SMILES	c1cc2c(cc1c3c(cnc(n3)Nc4ccc(cn4)CN5CC[NH2+]CC5)F)OCCO2
Canonical_SMILES	Fc1cnc(nc1c1ccc2c(c1)OCCO2)Nc1ccc(cn1)CN1CC[NH2+]CC1
InChI	1/C22H23FN6O2/c23-17-13-26-22(28-21(17)16-2-3-18-19(11-16)31-10-9-30-18)27-20-4-1-15(12-25-20)14-29-7-5-24-6-8-29/h1-4,11-13,24H,5-10,14H2,(H,25,26,27,28)/p+1/fC22H24FN6O2/h24,27H/q+1
InChI_3D	1S/C22H23FN6O2/c23-17-13-26-22(28-21(17)16-2-3-18-19(11-16)31-10-9-30-18)27-20-4-1-15(12-25-20)14-29-7-5-24-6-8-29/h1-4,11-13,24H,5-10,14H2,(H,25,26,27,28)/p+1
AuxInfo	1/1/N:2,1,3,4,16,17,18,19,20,21,5,6,7,22,9,8,12,10,11,14,13,15,31,26,23,24,28,25,27,29,30/E:(5,6)(7,8)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;s3;s5d10;d7;s8s12;s4;;;;s16;s17;;s20;s9;s6d14;s7d15;d13s15;s16s17;s18s19s22;s14s15;s10s20;s11s21;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;s28;s26;/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;4.3332,-.5077,0;3.4636,-2.0088,0;3.4635,-.0039,0;2.5939,-1.505,0;-4.3007,-4.526,0;-5.1745,-4.0281,0;1.7328,-.0038,0;0,2.0104,0;-3.4699,2,0;-2.5937,.4925,0;4.3375,-1.5126,0;2.5981,-.505,0;-1.735,2.0001,0;-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;4.504,-.0378,0;4.8258,-.5933,0;3.783,-2.3935,0;3.1409,-2.3907,0;3.1419,.379,0;3.7851,.379,0;2.4218,-1.9744,0;2.1018,-1.4166,0;-3.9776,-4.9076,0;-4.6201,-4.9106,0;-5.3433,-4.4988,0;-5.6672,-3.9432,0;1.9834,.4289,0;1.4822,-.4364,0;4.8299,-1.4256,0;-1.7365,2.5001,0;4.5069,-1.9831,0;
Duplicates	CHEMBL5189992_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189992_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189992_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189992_p7.sdf