CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190286_p0 (2532479)

Formula C₂₄H₂₅FN₆O₃

MW 464.5

InChIKey VJKHPOMKSRNBGY-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 3.265

PSA 92.71

MR 131.372

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.08218

PM7_Total_Energy_ev -5751.70271

PM7_Electronic_Energy_ev -49569.5937

PM7_Dipole_Debye 4.1563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.828

PM7_LUMO_Energy_ev -1.206

PM7_COSMO_Area_square_ang 459.35

PM7_COSMO_Volue_cubic_ang 535.41

PM7_Electron_Affinity_ev 1.206

PM7_Ionization_Energy_ev 8.828

PM7_Energy_Gap_ev 7.622

PM7_Global_Hardness_ev 3.811

PM7_Global_Softness_ev 0.26239832065074786

PM7_Chemical_Potential_ev -5.017

PM7_Electronigativity_ev 5.017

PM7_Back_Donation_Energy_ev -0.95275

PM7_Electrophilicity_ev 3.3023207819469955

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

SMILES c1cc2c(cc1c3c(cnc(n3)Nc4ccc(cn4)C(=O)N5CCN(CC5)C(C)C)F)OCO2

Canonical_SMILES CC(N1CCN(CC1)C(=O)c1ccc(nc1)Nc1ncc(c(n1)c1ccc2c(c1)OCO2)F)C

InChI 1/C24H25FN6O3/c1-15(2)30-7-9-31(10-8-30)23(32)17-4-6-21(26-12-17)28-24-27-13-18(25)22(29-24)16-3-5-19-20(11-16)34-14-33-19/h3-6,11-13,15H,7-10,14H2,1-2H3,(H,26,27,28,29)/f/h28H

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

AuxInfo 1/1/N:22,23,1,2,3,4,19,20,17,18,5,6,7,21,24,8,9,12,10,11,14,13,16,15,34,25,26,30,27,29,28,31,32,33/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;s3;s5d10;d7;s8s12;s4;;s9;;;s17;s18;;;;s22s23;s6d14;s7d15;d13s15;s16s17s18;s19s20s24;s14s15;d16;s10s21;s11s21;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s30;/rC:-2.579,-1.5092,0;;-2.5687,-2.5148,0;-.8675,.4975,0;-4.3153,-1.5167,0;.8675,1.5027,0;-4.3343,1.4875,0;-3.4523,-1.0101,0;.8675,.4975,0;-3.4404,-3.0164,0;-4.3148,-2.5167,0;-4.3284,.4824,0;-3.4582,-.0102,0;-.8675,1.5027,0;-2.5995,1.4976,0;2.3818,-.3797,0;3.247,-1.8786,0;1.5122,-1.876,0;3.2455,-2.8837,0;1.5107,-2.8811,0;-4.6465,-4.1122,0;2.3734,-6.1399,0;3.3749,-5.1413,0;2.3749,-5.1399,0;0,2.0104,0;-3.4699,2,0;-2.5937,.4925,0;2.3803,-1.3797,0;2.3774,-3.3899,0;-1.735,2.0001,0;3.2485,.119,0;-3.6456,-4.0023,0;-5.0603,-3.1939,0;-5.1908,-.0239,0;-2.1479,-1.256,0;0,-.5,0;-2.1346,-2.7629,0;-1.3001,.2469,0;-4.7492,-1.2684,0;1.3012,1.7514,0;-4.7695,1.7337,0;3.4178,-1.4086,0;3.7394,-1.9656,0;1.0196,-1.9617,0;1.3427,-1.4056,0;3.7379,-2.7966,0;3.4177,-3.3531,0;1.3372,-3.3501,0;1.0186,-2.7926,0;-4.5404,-4.6007,0;-5.1214,-4.2688,0;1.8734,-6.1392,0;2.8734,-6.1406,0;2.3727,-6.6399,0;3.3741,-5.6413,0;3.3756,-4.6413,0;3.8749,-5.1421,0;1.8749,-5.1392,0;-1.7365,2.5001,0;

Duplicates CHEMBL5190286_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190286_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190286_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190286_p0.sdf

Formula	C₂₄H₂₅FN₆O₃
MW	464.5
InChIKey	VJKHPOMKSRNBGY-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	3.265
PSA	92.71
MR	131.372
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.08218
PM7_Total_Energy_ev	-5751.70271
PM7_Electronic_Energy_ev	-49569.5937
PM7_Dipole_Debye	4.1563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.828
PM7_LUMO_Energy_ev	-1.206
PM7_COSMO_Area_square_ang	459.35
PM7_COSMO_Volue_cubic_ang	535.41
PM7_Electron_Affinity_ev	1.206
PM7_Ionization_Energy_ev	8.828
PM7_Energy_Gap_ev	7.622
PM7_Global_Hardness_ev	3.811
PM7_Global_Softness_ev	0.26239832065074786
PM7_Chemical_Potential_ev	-5.017
PM7_Electronigativity_ev	5.017
PM7_Back_Donation_Energy_ev	-0.95275
PM7_Electrophilicity_ev	3.3023207819469955
OPENEYE_Name	[6-[[4-(1,3-benzodioxol-5-yl)-5-fluoro-pyrimidin-2-yl]amino]-3-pyridyl]-(4-isopropylpiperazin-1-yl)methanone
SMILES	c1cc2c(cc1c3c(cnc(n3)Nc4ccc(cn4)C(=O)N5CCN(CC5)C(C)C)F)OCO2
Canonical_SMILES	CC(N1CCN(CC1)C(=O)c1ccc(nc1)Nc1ncc(c(n1)c1ccc2c(c1)OCO2)F)C
InChI	1/C24H25FN6O3/c1-15(2)30-7-9-31(10-8-30)23(32)17-4-6-21(26-12-17)28-24-27-13-18(25)22(29-24)16-3-5-19-20(11-16)34-14-33-19/h3-6,11-13,15H,7-10,14H2,1-2H3,(H,26,27,28,29)/f/h28H
InChI_3D	1S/C24H25FN6O3/c1-15(2)30-7-9-31(10-8-30)23(32)17-4-6-21(26-12-17)28-24-27-13-18(25)22(29-24)16-3-5-19-20(11-16)34-14-33-19/h3-6,11-13,15H,7-10,14H2,1-2H3,(H,26,27,28,29)
AuxInfo	1/1/N:22,23,1,2,3,4,19,20,17,18,5,6,7,21,24,8,9,12,10,11,14,13,16,15,34,25,26,30,27,29,28,31,32,33/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;s3;s5d10;d7;s8s12;s4;;s9;;;s17;s18;;;;s22s23;s6d14;s7d15;d13s15;s16s17s18;s19s20s24;s14s15;d16;s10s21;s11s21;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s30;/rC:-2.579,-1.5092,0;;-2.5687,-2.5148,0;-.8675,.4975,0;-4.3153,-1.5167,0;.8675,1.5027,0;-4.3343,1.4875,0;-3.4523,-1.0101,0;.8675,.4975,0;-3.4404,-3.0164,0;-4.3148,-2.5167,0;-4.3284,.4824,0;-3.4582,-.0102,0;-.8675,1.5027,0;-2.5995,1.4976,0;2.3818,-.3797,0;3.247,-1.8786,0;1.5122,-1.876,0;3.2455,-2.8837,0;1.5107,-2.8811,0;-4.6465,-4.1122,0;2.3734,-6.1399,0;3.3749,-5.1413,0;2.3749,-5.1399,0;0,2.0104,0;-3.4699,2,0;-2.5937,.4925,0;2.3803,-1.3797,0;2.3774,-3.3899,0;-1.735,2.0001,0;3.2485,.119,0;-3.6456,-4.0023,0;-5.0603,-3.1939,0;-5.1908,-.0239,0;-2.1479,-1.256,0;0,-.5,0;-2.1346,-2.7629,0;-1.3001,.2469,0;-4.7492,-1.2684,0;1.3012,1.7514,0;-4.7695,1.7337,0;3.4178,-1.4086,0;3.7394,-1.9656,0;1.0196,-1.9617,0;1.3427,-1.4056,0;3.7379,-2.7966,0;3.4177,-3.3531,0;1.3372,-3.3501,0;1.0186,-2.7926,0;-4.5404,-4.6007,0;-5.1214,-4.2688,0;1.8734,-6.1392,0;2.8734,-6.1406,0;2.3727,-6.6399,0;3.3741,-5.6413,0;3.3756,-4.6413,0;3.8749,-5.1421,0;1.8749,-5.1392,0;-1.7365,2.5001,0;
Duplicates	CHEMBL5190286_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190286_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190286_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190286_p0.sdf