CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197940 (2540846)

Formula C₂₅H₂₅FN₄O

MW 416.5

InChIKey BOLBXLPNJWXYMA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.69

logP 5.932

PSA 51.45

MR 120.587

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.9347

PM7_Total_Energy_ev -4911.96874

PM7_Electronic_Energy_ev -41480.14107

PM7_Dipole_Debye 7.87722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.004

PM7_LUMO_Energy_ev -0.655

PM7_COSMO_Area_square_ang 430.55

PM7_COSMO_Volue_cubic_ang 505.19

PM7_Electron_Affinity_ev 0.655

PM7_Ionization_Energy_ev 8.004

PM7_Energy_Gap_ev 7.349

PM7_Global_Hardness_ev 3.6745

PM7_Global_Softness_ev 0.27214587018641995

PM7_Chemical_Potential_ev -4.3295

PM7_Electronigativity_ev 4.3295

PM7_Back_Donation_Energy_ev -0.918625

PM7_Electrophilicity_ev 2.5506286909783644

OPENEYE_Name ~{N}-cyclohexyl-2-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,2-a]pyrimidin-3-amine

SMILES c1cc(ccc1c2c(n3c(n2)nccc3)NC4CCCCC4)OCc5ccc(cc5)F

Canonical_SMILES Fc1ccc(cc1)COc1ccc(cc1)c1nc2n(c1NC1CCCCC1)cccn2

InChI 1/C25H25FN4O/c26-20-11-7-18(8-12-20)17-31-22-13-9-19(10-14-22)23-24(28-21-5-2-1-3-6-21)30-16-4-15-27-25(30)29-23/h4,7-16,21,28H,1-3,5-6,17H2

InChI_3D 1S/C25H25FN4O/c26-20-11-7-18(8-12-20)17-31-22-13-9-19(10-14-22)23-24(28-21-5-2-1-3-6-21)30-16-4-15-27-25(30)29-23/h4,7-16,21,28H,1-3,5-6,17H2

AuxInfo 1/0/N:19,20,21,16,22,23,3,4,1,2,7,8,5,6,18,17,25,10,9,12,24,11,13,14,15,31,27,29,26,28,30/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;d13;;;d16;s16;;s19;s19;s20;s21;s22s23;s10;s13d15;s15d18;s14s15s17;s14s24;s11s25;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s29;/rC:4.7832,.364,0;4.7834,-1.371,0;7.7935,2.0933,0;9.2961,1.2259,0;5.7884,.364,0;5.7886,-1.371,0;8.2961,2.9639,0;9.7987,2.0965,0;4.2858,-.5035,0;8.2961,1.2287,0;6.2962,-.5034,0;9.3012,2.9699,0;3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;1.7658,4.5719,0;2.6492,4.1032,0;.9151,4.0461,0;2.6822,3.0986,0;.9482,3.0415,0;1.8319,2.5626,0;7.7961,.3627,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;3.0028,1.262,0;7.2962,-.5034,0;9.8011,3.8359,0;4.5326,.7966,0;4.5327,-1.8037,0;7.2935,2.0926,0;9.5455,.7925,0;6.0371,.7978,0;6.0373,-1.8047,0;8.0448,3.3961,0;10.2987,2.095,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;1.4323,4.9445,0;2.074,4.9656,0;2.8037,4.5787,0;3.1442,4.0331,0;.4257,3.9436,0;.7296,4.5105,0;3.1713,3.2025,0;2.8704,2.6353,0;.7909,2.5669,0;.4533,3.113,0;1.5225,2.1698,0;8.2292,.1127,0;7.3631,.6127,0;3.4919,1.366,0;

Duplicates CHEMBL5197940

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197940.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197940.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197940.sdf

Formula	C₂₅H₂₅FN₄O
MW	416.5
InChIKey	BOLBXLPNJWXYMA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.69
logP	5.932
PSA	51.45
MR	120.587
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.9347
PM7_Total_Energy_ev	-4911.96874
PM7_Electronic_Energy_ev	-41480.14107
PM7_Dipole_Debye	7.87722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.004
PM7_LUMO_Energy_ev	-0.655
PM7_COSMO_Area_square_ang	430.55
PM7_COSMO_Volue_cubic_ang	505.19
PM7_Electron_Affinity_ev	0.655
PM7_Ionization_Energy_ev	8.004
PM7_Energy_Gap_ev	7.349
PM7_Global_Hardness_ev	3.6745
PM7_Global_Softness_ev	0.27214587018641995
PM7_Chemical_Potential_ev	-4.3295
PM7_Electronigativity_ev	4.3295
PM7_Back_Donation_Energy_ev	-0.918625
PM7_Electrophilicity_ev	2.5506286909783644
OPENEYE_Name	~{N}-cyclohexyl-2-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,2-a]pyrimidin-3-amine
SMILES	c1cc(ccc1c2c(n3c(n2)nccc3)NC4CCCCC4)OCc5ccc(cc5)F
Canonical_SMILES	Fc1ccc(cc1)COc1ccc(cc1)c1nc2n(c1NC1CCCCC1)cccn2
InChI	1/C25H25FN4O/c26-20-11-7-18(8-12-20)17-31-22-13-9-19(10-14-22)23-24(28-21-5-2-1-3-6-21)30-16-4-15-27-25(30)29-23/h4,7-16,21,28H,1-3,5-6,17H2
InChI_3D	1S/C25H25FN4O/c26-20-11-7-18(8-12-20)17-31-22-13-9-19(10-14-22)23-24(28-21-5-2-1-3-6-21)30-16-4-15-27-25(30)29-23/h4,7-16,21,28H,1-3,5-6,17H2
AuxInfo	1/0/N:19,20,21,16,22,23,3,4,1,2,7,8,5,6,18,17,25,10,9,12,24,11,13,14,15,31,27,29,26,28,30/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;d13;;;d16;s16;;s19;s19;s20;s21;s22s23;s10;s13d15;s15d18;s14s15s17;s14s24;s11s25;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s29;/rC:4.7832,.364,0;4.7834,-1.371,0;7.7935,2.0933,0;9.2961,1.2259,0;5.7884,.364,0;5.7886,-1.371,0;8.2961,2.9639,0;9.7987,2.0965,0;4.2858,-.5035,0;8.2961,1.2287,0;6.2962,-.5034,0;9.3012,2.9699,0;3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;1.7658,4.5719,0;2.6492,4.1032,0;.9151,4.0461,0;2.6822,3.0986,0;.9482,3.0415,0;1.8319,2.5626,0;7.7961,.3627,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;3.0028,1.262,0;7.2962,-.5034,0;9.8011,3.8359,0;4.5326,.7966,0;4.5327,-1.8037,0;7.2935,2.0926,0;9.5455,.7925,0;6.0371,.7978,0;6.0373,-1.8047,0;8.0448,3.3961,0;10.2987,2.095,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;1.4323,4.9445,0;2.074,4.9656,0;2.8037,4.5787,0;3.1442,4.0331,0;.4257,3.9436,0;.7296,4.5105,0;3.1713,3.2025,0;2.8704,2.6353,0;.7909,2.5669,0;.4533,3.113,0;1.5225,2.1698,0;8.2292,.1127,0;7.3631,.6127,0;3.4919,1.366,0;
Duplicates	CHEMBL5197940
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197940.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197940.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197940.sdf