CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106669_p0 (7060)

Formula C₂₃H₂₇FN₄O

MW 394.49

InChIKey RPGNTCCOEVQWIP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 4.0282

PSA 43.18

MR 116.67

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.64021

PM7_Total_Energy_ev -4694.45028

PM7_Electronic_Energy_ev -40793.35294

PM7_Dipole_Debye 6.06678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.853

PM7_LUMO_Energy_ev -0.383

PM7_COSMO_Area_square_ang 402.16

PM7_COSMO_Volue_cubic_ang 500.17

PM7_Electron_Affinity_ev 0.383

PM7_Ionization_Energy_ev 8.853

PM7_Energy_Gap_ev 8.47

PM7_Global_Hardness_ev 4.235

PM7_Global_Softness_ev 0.2361275088547816

PM7_Chemical_Potential_ev -4.618

PM7_Electronigativity_ev 4.618

PM7_Back_Donation_Energy_ev -1.05875

PM7_Electrophilicity_ev 2.5178186540731997

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

SMILES c1cc(ccc1c2c(n(cn2)CCCN3CCOCC3)c4cc(nc(c4)C)C)F

Canonical_SMILES Fc1ccc(cc1)c1ncn(c1c1cc(C)nc(c1)C)CCCN1CCOCC1

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

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

AuxInfo 1/0/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)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.8178,.634,0;5.3558,-1.0155,0;5.7734,.9457,0;6.3114,-.7038,0;-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;4.6138,-.3451,0;6.5251,.2784,0;-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;4.318,.6499,0;4.7471,1.1289,0;5.5906,-1.4569,0;4.9616,-1.323,0;5.5373,1.3864,0;6.1659,1.2555,0;6.8111,-.7226,0;6.3806,-1.199,0;-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;

Duplicates CHEMBL106669_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106669_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106669_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106669_p0.sdf

Formula	C₂₃H₂₇FN₄O
MW	394.49
InChIKey	RPGNTCCOEVQWIP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	4.0282
PSA	43.18
MR	116.67
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.64021
PM7_Total_Energy_ev	-4694.45028
PM7_Electronic_Energy_ev	-40793.35294
PM7_Dipole_Debye	6.06678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.853
PM7_LUMO_Energy_ev	-0.383
PM7_COSMO_Area_square_ang	402.16
PM7_COSMO_Volue_cubic_ang	500.17
PM7_Electron_Affinity_ev	0.383
PM7_Ionization_Energy_ev	8.853
PM7_Energy_Gap_ev	8.47
PM7_Global_Hardness_ev	4.235
PM7_Global_Softness_ev	0.2361275088547816
PM7_Chemical_Potential_ev	-4.618
PM7_Electronigativity_ev	4.618
PM7_Back_Donation_Energy_ev	-1.05875
PM7_Electrophilicity_ev	2.5178186540731997
OPENEYE_Name	4-[3-[5-(2,6-dimethyl-4-pyridyl)-4-(4-fluorophenyl)imidazol-1-yl]propyl]morpholine
SMILES	c1cc(ccc1c2c(n(cn2)CCCN3CCOCC3)c4cc(nc(c4)C)C)F
Canonical_SMILES	Fc1ccc(cc1)c1ncn(c1c1cc(C)nc(c1)C)CCCN1CCOCC1
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
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
AuxInfo	1/0/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)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.8178,.634,0;5.3558,-1.0155,0;5.7734,.9457,0;6.3114,-.7038,0;-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;4.6138,-.3451,0;6.5251,.2784,0;-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;4.318,.6499,0;4.7471,1.1289,0;5.5906,-1.4569,0;4.9616,-1.323,0;5.5373,1.3864,0;6.1659,1.2555,0;6.8111,-.7226,0;6.3806,-1.199,0;-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;
Duplicates	CHEMBL106669_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106669_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106669_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106669_p0.sdf