CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106669_p7 (7061)

Formula C₂₃H₂₈FN₄O

MW 395.5

InChIKey RPGNTCCOEVQWIP-RXCLPHHYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 4.2424

PSA 44.38

MR 117.633

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.48801

PM7_Total_Energy_ev -4701.45854

PM7_Electronic_Energy_ev -41987.73904

PM7_Dipole_Debye 20.26764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.086

PM7_LUMO_Energy_ev -4.134

PM7_COSMO_Area_square_ang 387.41

PM7_COSMO_Volue_cubic_ang 496.24

PM7_Electron_Affinity_ev 4.134

PM7_Ionization_Energy_ev 11.086

PM7_Energy_Gap_ev 6.952

PM7_Global_Hardness_ev 3.476

PM7_Global_Softness_ev 0.28768699654775604

PM7_Chemical_Potential_ev -7.61

PM7_Electronigativity_ev 7.61

PM7_Back_Donation_Energy_ev -0.869

PM7_Electrophilicity_ev 8.330279056386651

OPENEYE_Name 4-[3-[5-(2,6-dimethyl-4-pyridyl)-4-(4-fluorophenyl)imidazol-1-yl]propyl]morpholin-4-ium

SMILES c1cc(ccc1c2c(n(cn2)CCC[NH+]3CCOCC3)c4cc(nc(c4)C)C)F

Canonical_SMILES Fc1ccc(cc1)c1ncn(c1c1cc(C)nc(c1)C)CCC[NH+]1CCOCC1

InChI 1/C23H27FN4O/c1-17-14-20(15-18(2)26-17)23-22(19-4-6-21(24)7-5-19)25-16-28(23)9-3-8-27-10-12-29-13-11-27/h4-7,14-16H,3,8-13H2,1-2H3/p+1/fC23H28FN4O/h27H/q+1

InChI_3D 1S/C23H27FN4O/c1-17-14-20(15-18(2)26-17)23-22(19-4-6-21(24)7-5-19)25-16-28(23)9-3-8-27-10-12-29-13-11-27/h4-7,14-16H,3,8-13H2,1-2H3/p+1

AuxInfo 1/1/N:19,20,21,1,2,3,4,23,22,15,16,17,18,5,6,7,13,14,8,9,10,11,12,29,24,25,27,26,28/E:(1,2)(4,5)(6,7)(10,11)(12,13)(14,15)(17,18)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNN+OFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s8;s9d11;s5;d6;;;s15;s16;s13;s14;;s21;s21;d7s11;d13s14;s7s12s22;s15s16s23;s17s18;s10;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s27;/rC:-3.2166,-1.7117,0;-2.6776,-.0626,0;-4.1721,-1.3995,0;-3.6331,.2497,0;-.8675,.4975,0;.8675,.4975,0;.4999,-2.5405,0;-2.4742,-1.0417,0;;-4.3852,-.4172,0;-.8108,-1.5853,0;0,-1,0;-.8675,1.5027,0;.8675,1.5027,0;6.1118,.5071,0;5.4652,-1.1029,0;7.0446,.1326,0;6.398,-1.4775,0;-1.735,2.0001,0;2.3856,2.3732,0;2.7124,-.9653,0;1.7617,-1.2754,0;3.6631,-.6552,0;-.5017,-2.5378,0;0,2.0104,0;.811,-1.5855,0;5.3268,-.1125,0;7.1924,-.8617,0;-5.3357,-.1065,0;-3.1128,-2.2008,0;-2.305,.2708,0;-4.5432,-1.7345,0;-3.7348,.7392,0;-1.3001,.2469,0;1.3001,.2469,0;.7931,-2.9455,0;5.7389,.8402,0;6.3754,.932,0;5.3618,-1.5921,0;4.9655,-1.0855,0;7.1465,.6221,0;7.5444,.1181,0;6.769,-1.8127,0;6.1331,-1.9015,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;2.5574,-.4899,0;2.8675,-1.4406,0;1.9168,-1.7507,0;1.6067,-.8,0;3.5081,-.1798,0;3.8182,-1.1305,0;5.0907,.3283,0;

Duplicates CHEMBL106669_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106669_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106669_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106669_p7.sdf

Formula	C₂₃H₂₈FN₄O
MW	395.5
InChIKey	RPGNTCCOEVQWIP-RXCLPHHYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	4.2424
PSA	44.38
MR	117.633
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.48801
PM7_Total_Energy_ev	-4701.45854
PM7_Electronic_Energy_ev	-41987.73904
PM7_Dipole_Debye	20.26764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.086
PM7_LUMO_Energy_ev	-4.134
PM7_COSMO_Area_square_ang	387.41
PM7_COSMO_Volue_cubic_ang	496.24
PM7_Electron_Affinity_ev	4.134
PM7_Ionization_Energy_ev	11.086
PM7_Energy_Gap_ev	6.952
PM7_Global_Hardness_ev	3.476
PM7_Global_Softness_ev	0.28768699654775604
PM7_Chemical_Potential_ev	-7.61
PM7_Electronigativity_ev	7.61
PM7_Back_Donation_Energy_ev	-0.869
PM7_Electrophilicity_ev	8.330279056386651
OPENEYE_Name	4-[3-[5-(2,6-dimethyl-4-pyridyl)-4-(4-fluorophenyl)imidazol-1-yl]propyl]morpholin-4-ium
SMILES	c1cc(ccc1c2c(n(cn2)CCC[NH+]3CCOCC3)c4cc(nc(c4)C)C)F
Canonical_SMILES	Fc1ccc(cc1)c1ncn(c1c1cc(C)nc(c1)C)CCC[NH+]1CCOCC1
InChI	1/C23H27FN4O/c1-17-14-20(15-18(2)26-17)23-22(19-4-6-21(24)7-5-19)25-16-28(23)9-3-8-27-10-12-29-13-11-27/h4-7,14-16H,3,8-13H2,1-2H3/p+1/fC23H28FN4O/h27H/q+1
InChI_3D	1S/C23H27FN4O/c1-17-14-20(15-18(2)26-17)23-22(19-4-6-21(24)7-5-19)25-16-28(23)9-3-8-27-10-12-29-13-11-27/h4-7,14-16H,3,8-13H2,1-2H3/p+1
AuxInfo	1/1/N:19,20,21,1,2,3,4,23,22,15,16,17,18,5,6,7,13,14,8,9,10,11,12,29,24,25,27,26,28/E:(1,2)(4,5)(6,7)(10,11)(12,13)(14,15)(17,18)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNN+OFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s8;s9d11;s5;d6;;;s15;s16;s13;s14;;s21;s21;d7s11;d13s14;s7s12s22;s15s16s23;s17s18;s10;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s27;/rC:-3.2166,-1.7117,0;-2.6776,-.0626,0;-4.1721,-1.3995,0;-3.6331,.2497,0;-.8675,.4975,0;.8675,.4975,0;.4999,-2.5405,0;-2.4742,-1.0417,0;;-4.3852,-.4172,0;-.8108,-1.5853,0;0,-1,0;-.8675,1.5027,0;.8675,1.5027,0;6.1118,.5071,0;5.4652,-1.1029,0;7.0446,.1326,0;6.398,-1.4775,0;-1.735,2.0001,0;2.3856,2.3732,0;2.7124,-.9653,0;1.7617,-1.2754,0;3.6631,-.6552,0;-.5017,-2.5378,0;0,2.0104,0;.811,-1.5855,0;5.3268,-.1125,0;7.1924,-.8617,0;-5.3357,-.1065,0;-3.1128,-2.2008,0;-2.305,.2708,0;-4.5432,-1.7345,0;-3.7348,.7392,0;-1.3001,.2469,0;1.3001,.2469,0;.7931,-2.9455,0;5.7389,.8402,0;6.3754,.932,0;5.3618,-1.5921,0;4.9655,-1.0855,0;7.1465,.6221,0;7.5444,.1181,0;6.769,-1.8127,0;6.1331,-1.9015,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;2.5574,-.4899,0;2.8675,-1.4406,0;1.9168,-1.7507,0;1.6067,-.8,0;3.5081,-.1798,0;3.8182,-1.1305,0;5.0907,.3283,0;
Duplicates	CHEMBL106669_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106669_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106669_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106669_p7.sdf