CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106220_p7 (6539)

Formula C₂₁H₂₅FN₅O₂

MW 398.46

InChIKey FIVJLNKBKANKAC-JARISSCBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 3.0292

PSA 66.5

MR 111.988

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.25872

PM7_Total_Energy_ev -4895.90813

PM7_Electronic_Energy_ev -42403.70862

PM7_Dipole_Debye 19.52963

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.337

PM7_LUMO_Energy_ev -4.068

PM7_COSMO_Area_square_ang 382.22

PM7_COSMO_Volue_cubic_ang 479.96

PM7_Electron_Affinity_ev 4.068

PM7_Ionization_Energy_ev 11.337

PM7_Energy_Gap_ev 7.269

PM7_Global_Hardness_ev 3.6345

PM7_Global_Softness_ev 0.27514100976750583

PM7_Chemical_Potential_ev -7.7025

PM7_Electronigativity_ev 7.7025

PM7_Back_Donation_Energy_ev -0.908625

PM7_Electrophilicity_ev 8.161852558811391

OPENEYE_Name 4-[3-[4-(4-fluorophenyl)-5-(6-methoxypyrimidin-4-yl)imidazol-1-yl]propyl]morpholin-4-ium

SMILES c1cc(ccc1c2c(n(cn2)CCC[NH+]3CCOCC3)c4cc(ncn4)OC)F

Canonical_SMILES COc1ncnc(c1)c1n(CCC[NH+]2CCOCC2)cnc1c1ccc(cc1)F

InChI 1/C21H24FN5O2/c1-28-19-13-18(23-14-24-19)21-20(16-3-5-17(22)6-4-16)25-15-27(21)8-2-7-26-9-11-29-12-10-26/h3-6,13-15H,2,7-12H2,1H3/p+1/fC21H25FN5O2/h26H/q+1

InChI_3D 1S/C21H24FN5O2/c1-28-19-13-18(23-14-24-19)21-20(16-3-5-17(22)6-4-16)25-15-27(21)8-2-7-26-9-11-29-12-10-26/h3-6,13-15H,2,7-12H2,1H3/p+1

AuxInfo 1/1/N:18,19,1,2,3,4,21,20,14,15,16,17,5,6,7,8,9,10,13,11,12,29,22,23,24,26,25,28,27/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5;s8;s10d11;s5;;;s14;s15;;;s19;s19;d6s10;s6d13;d7s11;s7s12s20;s14s15s21;s16s17;s13s18;s9;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s26;/rC:.1154,4.647,0;1.2778,3.359,0;.8616,5.3205,0;2.024,4.0325,0;;1.7348,1.0051,0;-2.4525,1.8354,0;.3273,3.6697,0;1.8197,5.0166,0;0,1.0051,0;-.9718,2.4972,0;-.8675,1.5026,0;.8674,-.4976,0;-2.6007,-4.549,0;-3.6756,-3.1871,0;-3.3897,-5.1718,0;-4.4647,-3.8099,0;.0014,-1.9976,0;-2.1867,-.8676,0;-1.9828,.1114,0;-2.3907,-1.8466,0;.8674,1.5126,0;1.7348,0,0;-1.9519,2.7029,0;-1.7788,1.0903,0;-2.7477,-3.5598,0;-4.3257,-4.8054,0;.8674,-1.4976,0;2.5621,5.6867,0;-.3606,4.8002,0;1.3816,2.8699,0;.7556,5.8091,0;2.4993,3.8771,0;-.4327,-.2506,0;2.1685,1.2538,0;-2.9497,1.7825,0;-2.1262,-4.3912,0;-2.3633,-4.989,0;-4.0486,-2.8541,0;-3.412,-2.7623,0;-3.0158,-5.5038,0;-3.6508,-5.5982,0;-4.94,-3.965,0;-4.7007,-3.3692,0;-.2486,-1.5646,0;.2514,-2.4306,0;-.4316,-2.2476,0;-1.6973,-.9696,0;-2.6762,-.7656,0;-2.4723,.2134,0;-1.4933,.0094,0;-1.9012,-1.9486,0;-2.8802,-1.7446,0;-2.2479,-3.5743,0;

Duplicates CHEMBL106220_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106220_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106220_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106220_p7.sdf

Formula	C₂₁H₂₅FN₅O₂
MW	398.46
InChIKey	FIVJLNKBKANKAC-JARISSCBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	3.0292
PSA	66.5
MR	111.988
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.25872
PM7_Total_Energy_ev	-4895.90813
PM7_Electronic_Energy_ev	-42403.70862
PM7_Dipole_Debye	19.52963
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.337
PM7_LUMO_Energy_ev	-4.068
PM7_COSMO_Area_square_ang	382.22
PM7_COSMO_Volue_cubic_ang	479.96
PM7_Electron_Affinity_ev	4.068
PM7_Ionization_Energy_ev	11.337
PM7_Energy_Gap_ev	7.269
PM7_Global_Hardness_ev	3.6345
PM7_Global_Softness_ev	0.27514100976750583
PM7_Chemical_Potential_ev	-7.7025
PM7_Electronigativity_ev	7.7025
PM7_Back_Donation_Energy_ev	-0.908625
PM7_Electrophilicity_ev	8.161852558811391
OPENEYE_Name	4-[3-[4-(4-fluorophenyl)-5-(6-methoxypyrimidin-4-yl)imidazol-1-yl]propyl]morpholin-4-ium
SMILES	c1cc(ccc1c2c(n(cn2)CCC[NH+]3CCOCC3)c4cc(ncn4)OC)F
Canonical_SMILES	COc1ncnc(c1)c1n(CCC[NH+]2CCOCC2)cnc1c1ccc(cc1)F
InChI	1/C21H24FN5O2/c1-28-19-13-18(23-14-24-19)21-20(16-3-5-17(22)6-4-16)25-15-27(21)8-2-7-26-9-11-29-12-10-26/h3-6,13-15H,2,7-12H2,1H3/p+1/fC21H25FN5O2/h26H/q+1
InChI_3D	1S/C21H24FN5O2/c1-28-19-13-18(23-14-24-19)21-20(16-3-5-17(22)6-4-16)25-15-27(21)8-2-7-26-9-11-29-12-10-26/h3-6,13-15H,2,7-12H2,1H3/p+1
AuxInfo	1/1/N:18,19,1,2,3,4,21,20,14,15,16,17,5,6,7,8,9,10,13,11,12,29,22,23,24,26,25,28,27/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5;s8;s10d11;s5;;;s14;s15;;;s19;s19;d6s10;s6d13;d7s11;s7s12s20;s14s15s21;s16s17;s13s18;s9;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s26;/rC:.1154,4.647,0;1.2778,3.359,0;.8616,5.3205,0;2.024,4.0325,0;;1.7348,1.0051,0;-2.4525,1.8354,0;.3273,3.6697,0;1.8197,5.0166,0;0,1.0051,0;-.9718,2.4972,0;-.8675,1.5026,0;.8674,-.4976,0;-2.6007,-4.549,0;-3.6756,-3.1871,0;-3.3897,-5.1718,0;-4.4647,-3.8099,0;.0014,-1.9976,0;-2.1867,-.8676,0;-1.9828,.1114,0;-2.3907,-1.8466,0;.8674,1.5126,0;1.7348,0,0;-1.9519,2.7029,0;-1.7788,1.0903,0;-2.7477,-3.5598,0;-4.3257,-4.8054,0;.8674,-1.4976,0;2.5621,5.6867,0;-.3606,4.8002,0;1.3816,2.8699,0;.7556,5.8091,0;2.4993,3.8771,0;-.4327,-.2506,0;2.1685,1.2538,0;-2.9497,1.7825,0;-2.1262,-4.3912,0;-2.3633,-4.989,0;-4.0486,-2.8541,0;-3.412,-2.7623,0;-3.0158,-5.5038,0;-3.6508,-5.5982,0;-4.94,-3.965,0;-4.7007,-3.3692,0;-.2486,-1.5646,0;.2514,-2.4306,0;-.4316,-2.2476,0;-1.6973,-.9696,0;-2.6762,-.7656,0;-2.4723,.2134,0;-1.4933,.0094,0;-1.9012,-1.9486,0;-2.8802,-1.7446,0;-2.2479,-3.5743,0;
Duplicates	CHEMBL106220_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106220_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106220_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106220_p7.sdf