CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198075_p7 (2540986)

Formula C₂₅H₃₀FN₆O₂

MW 465.55

InChIKey HOHCIMWLYQWLHB-CAUWKZAANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 3.8815

PSA 76.84

MR 136.72

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.23333

PM7_Total_Energy_ev -5640.74955

PM7_Electronic_Energy_ev -50224.11671

PM7_Dipole_Debye 29.68228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.386

PM7_LUMO_Energy_ev -3.685

PM7_COSMO_Area_square_ang 478.38

PM7_COSMO_Volue_cubic_ang 557.22

PM7_Electron_Affinity_ev 3.685

PM7_Ionization_Energy_ev 10.386

PM7_Energy_Gap_ev 6.701

PM7_Global_Hardness_ev 3.3505

PM7_Global_Softness_ev 0.29846291598268915

PM7_Chemical_Potential_ev -7.0355

PM7_Electronigativity_ev 7.0355

PM7_Back_Donation_Energy_ev -0.837625

PM7_Electrophilicity_ev 7.386697545142516

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

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

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

InChI 1/C25H29FN6O2/c1-17(2)32-9-7-31(8-10-32)16-18-3-6-23(27-14-18)29-25-28-15-20(26)24(30-25)19-4-5-21-22(13-19)34-12-11-33-21/h3-6,13-15,17H,7-12,16H2,1-2H3,(H,27,28,29,30)/p+1/fC25H30FN6O2/h29,32H/q+1

InChI_3D 1S/C25H29FN6O2/c1-17(2)32-9-7-31(8-10-32)16-18-3-6-23(27-14-18)29-25-28-15-20(26)24(30-25)19-4-5-21-22(13-19)34-12-11-33-21/h3-6,13-15,17H,7-12,16H2,1-2H3,(H,27,28,29,30)/p+1

AuxInfo 1/1/N:22,23,2,1,3,4,16,17,18,19,20,21,5,6,7,24,25,9,8,12,10,11,14,13,15,34,26,27,31,28,29,30,32,33/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;s3;s5d10;d7;s8s12;s4;;;;s16;s17;;s20;;;s9;s22s23;s6d14;s7d15;d13s15;s16s17s24;s18s19s25;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;s22;s23;s23;s23;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;3.2429,-1.8809,0;4.1124,-.3798,0;4.1126,-2.3848,0;4.9821,-.8836,0;-4.3007,-4.526,0;-5.1745,-4.0281,0;5.9183,-4.4759,0;6.5203,-3.1962,0;2.3818,-.3797,0;5.5795,-3.5351,0;0,2.0104,0;-3.4699,2,0;-2.5937,.4925,0;3.2471,-.881,0;4.9865,-1.8886,0;-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;2.7507,-1.7925,0;3.0707,-2.3504,0;4.434,.003,0;3.7909,.0031,0;3.7899,-2.7667,0;4.4319,-2.7695,0;5.4748,-.9693,0;5.1529,-.4137,0;-3.9776,-4.9076,0;-4.6201,-4.9106,0;-5.3433,-4.4988,0;-5.6672,-3.9432,0;5.4479,-4.6453,0;6.3887,-4.3065,0;6.0877,-4.9463,0;6.6897,-3.6666,0;6.3509,-2.7258,0;6.9907,-3.0268,0;2.1311,-.8123,0;2.6324,.053,0;5.1091,-3.7045,0;-1.7365,2.5001,0;5.4789,-1.8015,0;

Duplicates CHEMBL5198075_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198075_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198075_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198075_p7.sdf

Formula	C₂₅H₃₀FN₆O₂
MW	465.55
InChIKey	HOHCIMWLYQWLHB-CAUWKZAANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	3.8815
PSA	76.84
MR	136.72
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.23333
PM7_Total_Energy_ev	-5640.74955
PM7_Electronic_Energy_ev	-50224.11671
PM7_Dipole_Debye	29.68228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.386
PM7_LUMO_Energy_ev	-3.685
PM7_COSMO_Area_square_ang	478.38
PM7_COSMO_Volue_cubic_ang	557.22
PM7_Electron_Affinity_ev	3.685
PM7_Ionization_Energy_ev	10.386
PM7_Energy_Gap_ev	6.701
PM7_Global_Hardness_ev	3.3505
PM7_Global_Softness_ev	0.29846291598268915
PM7_Chemical_Potential_ev	-7.0355
PM7_Electronigativity_ev	7.0355
PM7_Back_Donation_Energy_ev	-0.837625
PM7_Electrophilicity_ev	7.386697545142516
OPENEYE_Name	4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-~{N}-[5-[(4-isopropylpiperazin-4-ium-1-yl)methyl]-2-pyridyl]pyrimidin-2-amine
SMILES	c1cc2c(cc1c3c(cnc(n3)Nc4ccc(cn4)CN5CC[NH+](CC5)C(C)C)F)OCCO2
Canonical_SMILES	Fc1cnc(nc1c1ccc2c(c1)OCCO2)Nc1ccc(cn1)CN1CC[NH+](CC1)C(C)C
InChI	1/C25H29FN6O2/c1-17(2)32-9-7-31(8-10-32)16-18-3-6-23(27-14-18)29-25-28-15-20(26)24(30-25)19-4-5-21-22(13-19)34-12-11-33-21/h3-6,13-15,17H,7-12,16H2,1-2H3,(H,27,28,29,30)/p+1/fC25H30FN6O2/h29,32H/q+1
InChI_3D	1S/C25H29FN6O2/c1-17(2)32-9-7-31(8-10-32)16-18-3-6-23(27-14-18)29-25-28-15-20(26)24(30-25)19-4-5-21-22(13-19)34-12-11-33-21/h3-6,13-15,17H,7-12,16H2,1-2H3,(H,27,28,29,30)/p+1
AuxInfo	1/1/N:22,23,2,1,3,4,16,17,18,19,20,21,5,6,7,24,25,9,8,12,10,11,14,13,15,34,26,27,31,28,29,30,32,33/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;s3;s5d10;d7;s8s12;s4;;;;s16;s17;;s20;;;s9;s22s23;s6d14;s7d15;d13s15;s16s17s24;s18s19s25;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;s22;s23;s23;s23;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;3.2429,-1.8809,0;4.1124,-.3798,0;4.1126,-2.3848,0;4.9821,-.8836,0;-4.3007,-4.526,0;-5.1745,-4.0281,0;5.9183,-4.4759,0;6.5203,-3.1962,0;2.3818,-.3797,0;5.5795,-3.5351,0;0,2.0104,0;-3.4699,2,0;-2.5937,.4925,0;3.2471,-.881,0;4.9865,-1.8886,0;-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;2.7507,-1.7925,0;3.0707,-2.3504,0;4.434,.003,0;3.7909,.0031,0;3.7899,-2.7667,0;4.4319,-2.7695,0;5.4748,-.9693,0;5.1529,-.4137,0;-3.9776,-4.9076,0;-4.6201,-4.9106,0;-5.3433,-4.4988,0;-5.6672,-3.9432,0;5.4479,-4.6453,0;6.3887,-4.3065,0;6.0877,-4.9463,0;6.6897,-3.6666,0;6.3509,-2.7258,0;6.9907,-3.0268,0;2.1311,-.8123,0;2.6324,.053,0;5.1091,-3.7045,0;-1.7365,2.5001,0;5.4789,-1.8015,0;
Duplicates	CHEMBL5198075_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198075_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198075_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198075_p7.sdf