CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192303 (2534677)

Formula C₂₂H₂₅FN₆O₃

MW 440.48

InChIKey UJKUUWPBNODQBF-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.53

logP 2.6289

PSA 105.26

MR 120.878

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.67502

PM7_Total_Energy_ev -5506.82122

PM7_Electronic_Energy_ev -45989.61861

PM7_Dipole_Debye 6.29409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.581

PM7_LUMO_Energy_ev -1.435

PM7_COSMO_Area_square_ang 435.97

PM7_COSMO_Volue_cubic_ang 501.87

PM7_Electron_Affinity_ev 1.435

PM7_Ionization_Energy_ev 8.581

PM7_Energy_Gap_ev 7.146

PM7_Global_Hardness_ev 3.573

PM7_Global_Softness_ev 0.279876854184159

PM7_Chemical_Potential_ev -5.008

PM7_Electronigativity_ev 5.008

PM7_Back_Donation_Energy_ev -0.89325

PM7_Electrophilicity_ev 3.5096647075286875

OPENEYE_Name 5-fluoro-2-[[4-(7-morpholinoquinoxalin-5-yl)oxycyclohexyl]amino]-1~{H}-pyrimidin-6-one

SMILES c1c2c(c(cc1N3CCOCC3)OC4CCC(CC4)Nc5ncc(c(=O)[nH]5)F)nccn2

Canonical_SMILES O=c1[nH]c(ncc1F)N[C@@H]1CC[C@@H](CC1)Oc1cc(cc2c1nccn2)N1CCOCC1

InChI 1/C22H25FN6O3/c23-17-13-26-22(28-21(17)30)27-14-1-3-16(4-2-14)32-19-12-15(29-7-9-31-10-8-29)11-18-20(19)25-6-5-24-18/h5-6,11-14,16H,1-4,7-10H2,(H2,26,27,28,30)/f/h27-28H

InChI_3D 1S/C22H25FN6O3/c23-17-13-26-22(28-21(17)30)27-14-1-3-16(4-2-14)32-19-12-15(29-7-9-31-10-8-29)11-18-20(19)25-6-5-24-18/h5-6,11-14,16H,1-4,7-10H2,(H2,26,27,28,30)/t14-,16+

AuxInfo 1/1/N:13,14,15,16,3,4,17,18,19,20,1,2,9,21,7,22,10,5,8,6,11,12,32,23,24,25,28,26,27,29,30,31/E:(1,2)(3,4)(7,8)(9,10)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;d1;s5;s1d2;s2d6;;d9;s10;;;;s13;s14;;;s17;s18;s13s14;s15s16;d3s5;d4s6;s9d12;s11s12;s7s17s18;s12s21;d11;s19s20;s8s22;s10;s1;s2;s3;s4;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s26;s28;/rC:.8679,-1.5035,0;;3.4748,-1.0035,0;3.4735,.0022,0;1.7371,-1.0057,0;1.7358,0,0;0,-1.0057,0;.8679,.5078,0;-3.7092,7.6553,0;-2.8445,8.1577,0;-1.9741,7.6551,0;-2.8416,6.1527,0;-.3465,4.1006,0;-1.9781,3.5104,0;-.0046,3.1553,0;-1.6361,2.5651,0;-.861,-2.507,0;-1.7306,-1.0056,0;-1.7308,-3.0108,0;-2.6004,-1.5095,0;-1.3315,4.2733,0;-.6476,2.3828,0;2.6038,-1.5046,0;2.6012,.5067,0;-3.712,6.6553,0;-1.9683,6.6501,0;-.8653,-1.5069,0;-2.8445,5.1528,0;-1.1095,8.1575,0;-2.6049,-2.5146,0;.8679,1.5078,0;-2.8459,9.1577,0;.8677,-2.0035,0;-.4337,.2487,0;3.9078,-1.2536,0;3.9064,.2523,0;-4.1422,7.9053,0;-.3465,4.6006,0;.146,4.1869,0;-2.4118,3.2616,0;-2.298,3.8947,0;.4284,3.4053,0;.3176,2.7729,0;-1.6391,2.0651,0;-2.1289,2.4802,0;-.3689,-2.4185,0;-.6889,-2.9764,0;-2.0522,-.6228,0;-1.409,-.6228,0;-1.4081,-3.3927,0;-2.0501,-3.3955,0;-3.0931,-1.5951,0;-2.7712,-1.0395,0;-1.16,4.743,0;-.8205,1.9136,0;-1.5353,6.4001,0;-3.2782,4.904,0;

Duplicates CHEMBL5192303

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192303.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192303.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192303.sdf

Formula	C₂₂H₂₅FN₆O₃
MW	440.48
InChIKey	UJKUUWPBNODQBF-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.53
logP	2.6289
PSA	105.26
MR	120.878
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.67502
PM7_Total_Energy_ev	-5506.82122
PM7_Electronic_Energy_ev	-45989.61861
PM7_Dipole_Debye	6.29409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.581
PM7_LUMO_Energy_ev	-1.435
PM7_COSMO_Area_square_ang	435.97
PM7_COSMO_Volue_cubic_ang	501.87
PM7_Electron_Affinity_ev	1.435
PM7_Ionization_Energy_ev	8.581
PM7_Energy_Gap_ev	7.146
PM7_Global_Hardness_ev	3.573
PM7_Global_Softness_ev	0.279876854184159
PM7_Chemical_Potential_ev	-5.008
PM7_Electronigativity_ev	5.008
PM7_Back_Donation_Energy_ev	-0.89325
PM7_Electrophilicity_ev	3.5096647075286875
OPENEYE_Name	5-fluoro-2-[[4-(7-morpholinoquinoxalin-5-yl)oxycyclohexyl]amino]-1~{H}-pyrimidin-6-one
SMILES	c1c2c(c(cc1N3CCOCC3)OC4CCC(CC4)Nc5ncc(c(=O)[nH]5)F)nccn2
Canonical_SMILES	O=c1[nH]c(ncc1F)N[C@@H]1CC[C@@H](CC1)Oc1cc(cc2c1nccn2)N1CCOCC1
InChI	1/C22H25FN6O3/c23-17-13-26-22(28-21(17)30)27-14-1-3-16(4-2-14)32-19-12-15(29-7-9-31-10-8-29)11-18-20(19)25-6-5-24-18/h5-6,11-14,16H,1-4,7-10H2,(H2,26,27,28,30)/f/h27-28H
InChI_3D	1S/C22H25FN6O3/c23-17-13-26-22(28-21(17)30)27-14-1-3-16(4-2-14)32-19-12-15(29-7-9-31-10-8-29)11-18-20(19)25-6-5-24-18/h5-6,11-14,16H,1-4,7-10H2,(H2,26,27,28,30)/t14-,16+
AuxInfo	1/1/N:13,14,15,16,3,4,17,18,19,20,1,2,9,21,7,22,10,5,8,6,11,12,32,23,24,25,28,26,27,29,30,31/E:(1,2)(3,4)(7,8)(9,10)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;d1;s5;s1d2;s2d6;;d9;s10;;;;s13;s14;;;s17;s18;s13s14;s15s16;d3s5;d4s6;s9d12;s11s12;s7s17s18;s12s21;d11;s19s20;s8s22;s10;s1;s2;s3;s4;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s26;s28;/rC:.8679,-1.5035,0;;3.4748,-1.0035,0;3.4735,.0022,0;1.7371,-1.0057,0;1.7358,0,0;0,-1.0057,0;.8679,.5078,0;-3.7092,7.6553,0;-2.8445,8.1577,0;-1.9741,7.6551,0;-2.8416,6.1527,0;-.3465,4.1006,0;-1.9781,3.5104,0;-.0046,3.1553,0;-1.6361,2.5651,0;-.861,-2.507,0;-1.7306,-1.0056,0;-1.7308,-3.0108,0;-2.6004,-1.5095,0;-1.3315,4.2733,0;-.6476,2.3828,0;2.6038,-1.5046,0;2.6012,.5067,0;-3.712,6.6553,0;-1.9683,6.6501,0;-.8653,-1.5069,0;-2.8445,5.1528,0;-1.1095,8.1575,0;-2.6049,-2.5146,0;.8679,1.5078,0;-2.8459,9.1577,0;.8677,-2.0035,0;-.4337,.2487,0;3.9078,-1.2536,0;3.9064,.2523,0;-4.1422,7.9053,0;-.3465,4.6006,0;.146,4.1869,0;-2.4118,3.2616,0;-2.298,3.8947,0;.4284,3.4053,0;.3176,2.7729,0;-1.6391,2.0651,0;-2.1289,2.4802,0;-.3689,-2.4185,0;-.6889,-2.9764,0;-2.0522,-.6228,0;-1.409,-.6228,0;-1.4081,-3.3927,0;-2.0501,-3.3955,0;-3.0931,-1.5951,0;-2.7712,-1.0395,0;-1.16,4.743,0;-.8205,1.9136,0;-1.5353,6.4001,0;-3.2782,4.904,0;
Duplicates	CHEMBL5192303
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192303.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192303.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192303.sdf