CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185323_p7 (2527097)

Formula C₂₅H₂₈FN₆O₃

MW 479.53

InChIKey AXNAPVYCQOKPOV-NSROOUJENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 1

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 1.74

logP 3.5217

PSA 93.91

MR 137.142

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.2468

PM7_Total_Energy_ev -5909.26034

PM7_Electronic_Energy_ev -53029.66143

PM7_Dipole_Debye 25.22893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.649

PM7_LUMO_Energy_ev -3.871

PM7_COSMO_Area_square_ang 474.58

PM7_COSMO_Volue_cubic_ang 562.67

PM7_Electron_Affinity_ev 3.871

PM7_Ionization_Energy_ev 10.649

PM7_Energy_Gap_ev 6.778

PM7_Global_Hardness_ev 3.389

PM7_Global_Softness_ev 0.29507229271171437

PM7_Chemical_Potential_ev -7.26

PM7_Electronigativity_ev 7.26

PM7_Back_Donation_Energy_ev -0.84725

PM7_Electrophilicity_ev 7.776276187665978

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

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

Canonical_SMILES O=C(c1ccc(nc1)Nc1ncc(c(n1)c1ccc2c(c1)OCCO2)F)N1CC[NH+](CC1)C(C)C

InChI 1/C25H27FN6O3/c1-16(2)31-7-9-32(10-8-31)24(33)18-4-6-22(27-14-18)29-25-28-15-19(26)23(30-25)17-3-5-20-21(13-17)35-12-11-34-20/h3-6,13-16H,7-12H2,1-2H3,(H,27,28,29,30)/p+1/fC25H28FN6O3/h29,31H/q+1

InChI_3D 1S/C25H27FN6O3/c1-16(2)31-7-9-32(10-8-31)24(33)18-4-6-22(27-14-18)29-25-28-15-19(26)23(30-25)17-3-5-20-21(13-17)35-12-11-34-20/h3-6,13-16H,7-12H2,1-2H3,(H,27,28,29,30)/p+1

AuxInfo 1/1/N:23,24,1,2,3,4,19,20,17,18,21,22,5,6,7,25,8,9,12,10,11,14,13,16,15,35,26,27,31,28,30,29,32,33,34/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;s3;s5d10;d7;s8s12;s4;;s9;;;s17;s18;;s21;;;s23s24;s6d14;s7d15;d13s15;s16s17s18;s19s20s25;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;s24;s25;s31;s30;/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;1.7328,-.0038,0;2.5969,-2.2526,0;.8621,-2.2501,0;2.5955,-3.2577,0;.8607,-3.2552,0;-4.3007,-4.526,0;-5.1745,-4.0281,0;3.496,-5.8697,0;2.0871,-5.7471,0;2.8529,-5.104,0;0,2.0104,0;-3.4699,2,0;-2.5937,.4925,0;1.7303,-1.7538,0;1.7273,-3.764,0;-1.735,2.0001,0;2.5995,.495,0;-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;2.7678,-1.7827,0;3.0893,-2.3397,0;.3695,-2.3357,0;.6927,-1.7797,0;3.0878,-3.1707,0;2.7676,-3.7271,0;.6872,-3.7241,0;.3686,-3.1667,0;-3.9776,-4.9076,0;-4.6201,-4.9106,0;-5.3433,-4.4988,0;-5.6672,-3.9432,0;3.1131,-6.1913,0;3.8789,-5.5482,0;3.8176,-6.2526,0;2.4087,-6.13,0;1.7655,-5.3643,0;1.7043,-6.0687,0;3.2357,-4.7824,0;-1.7365,2.5001,0;1.4047,-4.1459,0;

Duplicates CHEMBL5185323_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185323_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185323_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185323_p7.sdf

Formula	C₂₅H₂₈FN₆O₃
MW	479.53
InChIKey	AXNAPVYCQOKPOV-NSROOUJENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	1
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	1.74
logP	3.5217
PSA	93.91
MR	137.142
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.2468
PM7_Total_Energy_ev	-5909.26034
PM7_Electronic_Energy_ev	-53029.66143
PM7_Dipole_Debye	25.22893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.649
PM7_LUMO_Energy_ev	-3.871
PM7_COSMO_Area_square_ang	474.58
PM7_COSMO_Volue_cubic_ang	562.67
PM7_Electron_Affinity_ev	3.871
PM7_Ionization_Energy_ev	10.649
PM7_Energy_Gap_ev	6.778
PM7_Global_Hardness_ev	3.389
PM7_Global_Softness_ev	0.29507229271171437
PM7_Chemical_Potential_ev	-7.26
PM7_Electronigativity_ev	7.26
PM7_Back_Donation_Energy_ev	-0.84725
PM7_Electrophilicity_ev	7.776276187665978
OPENEYE_Name	[6-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-pyrimidin-2-yl]amino]-3-pyridyl]-(4-isopropylpiperazin-4-ium-1-yl)methanone
SMILES	c1cc2c(cc1c3c(cnc(n3)Nc4ccc(cn4)C(=O)N5CC[NH+](CC5)C(C)C)F)OCCO2
Canonical_SMILES	O=C(c1ccc(nc1)Nc1ncc(c(n1)c1ccc2c(c1)OCCO2)F)N1CC[NH+](CC1)C(C)C
InChI	1/C25H27FN6O3/c1-16(2)31-7-9-32(10-8-31)24(33)18-4-6-22(27-14-18)29-25-28-15-19(26)23(30-25)17-3-5-20-21(13-17)35-12-11-34-20/h3-6,13-16H,7-12H2,1-2H3,(H,27,28,29,30)/p+1/fC25H28FN6O3/h29,31H/q+1
InChI_3D	1S/C25H27FN6O3/c1-16(2)31-7-9-32(10-8-31)24(33)18-4-6-22(27-14-18)29-25-28-15-19(26)23(30-25)17-3-5-20-21(13-17)35-12-11-34-20/h3-6,13-16H,7-12H2,1-2H3,(H,27,28,29,30)/p+1
AuxInfo	1/1/N:23,24,1,2,3,4,19,20,17,18,21,22,5,6,7,25,8,9,12,10,11,14,13,16,15,35,26,27,31,28,30,29,32,33,34/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;s3;s5d10;d7;s8s12;s4;;s9;;;s17;s18;;s21;;;s23s24;s6d14;s7d15;d13s15;s16s17s18;s19s20s25;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;s24;s25;s31;s30;/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;1.7328,-.0038,0;2.5969,-2.2526,0;.8621,-2.2501,0;2.5955,-3.2577,0;.8607,-3.2552,0;-4.3007,-4.526,0;-5.1745,-4.0281,0;3.496,-5.8697,0;2.0871,-5.7471,0;2.8529,-5.104,0;0,2.0104,0;-3.4699,2,0;-2.5937,.4925,0;1.7303,-1.7538,0;1.7273,-3.764,0;-1.735,2.0001,0;2.5995,.495,0;-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;2.7678,-1.7827,0;3.0893,-2.3397,0;.3695,-2.3357,0;.6927,-1.7797,0;3.0878,-3.1707,0;2.7676,-3.7271,0;.6872,-3.7241,0;.3686,-3.1667,0;-3.9776,-4.9076,0;-4.6201,-4.9106,0;-5.3433,-4.4988,0;-5.6672,-3.9432,0;3.1131,-6.1913,0;3.8789,-5.5482,0;3.8176,-6.2526,0;2.4087,-6.13,0;1.7655,-5.3643,0;1.7043,-6.0687,0;3.2357,-4.7824,0;-1.7365,2.5001,0;1.4047,-4.1459,0;
Duplicates	CHEMBL5185323_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185323_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185323_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185323_p7.sdf