CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197544 (2540421)

Formula C₂₂H₂₁FN₄O

MW 376.43

InChIKey LBBDLBUANOAGRZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 5

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 0

XLogP3 0

XLogP 4.5

logP 5.5309

PSA 51.45

MR 108.838

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.38029

PM7_Total_Energy_ev -4489.30434

PM7_Electronic_Energy_ev -35641.05581

PM7_Dipole_Debye 6.6187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.216

PM7_LUMO_Energy_ev -0.953

PM7_COSMO_Area_square_ang 394.26

PM7_COSMO_Volue_cubic_ang 451.48

PM7_Electron_Affinity_ev 0.953

PM7_Ionization_Energy_ev 8.216

PM7_Energy_Gap_ev 7.263

PM7_Global_Hardness_ev 3.6315

PM7_Global_Softness_ev 0.2753683051080821

PM7_Chemical_Potential_ev -4.5845

PM7_Electronigativity_ev 4.5845

PM7_Back_Donation_Energy_ev -0.907875

PM7_Electrophilicity_ev 2.893795986506953

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

SMILES c1cc(ccc1c2c(n3c(n2)nccc3)Nc4ccc(cc4)F)OCCCC

Canonical_SMILES CCCCOc1ccc(cc1)c1nc2n(c1Nc1ccc(cc1)F)cccn2

InChI 1/C22H21FN4O/c1-2-3-15-28-19-11-5-16(6-12-19)20-21(25-18-9-7-17(23)8-10-18)27-14-4-13-24-22(27)26-20/h4-14,25H,2-3,15H2,1H3

InChI_3D 1S/C22H21FN4O/c1-2-3-15-28-19-11-5-16(6-12-19)20-21(25-18-9-7-17(23)8-10-18)27-14-4-13-24-22(27)26-20/h4-14,25H,2-3,15H2,1H3

AuxInfo 1/0/N:19,20,21,16,1,2,7,8,3,4,5,6,18,17,22,9,12,10,11,13,14,15,28,24,26,23,25,27/E:(5,6)(7,8)(9,10)(11,12)/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;d13;;;d16;s16;;s19;s20;s21;s13d15;s15d18;s14s15s17;s10s14;s11s22;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s26;/rC:4.7832,.364,0;4.7834,-1.371,0;2.8774,3.6687,0;1.588,2.5078,0;5.7884,.364,0;5.7886,-1.371,0;2.2048,4.4157,0;.9154,3.2548,0;4.2858,-.5035,0;2.5655,2.7185,0;6.2962,-.5034,0;1.2204,4.2126,0;3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;6.564,2.2286,0;7.43,1.7287,0;8.2961,1.2287,0;7.7961,.3627,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;3.2346,1.9753,0;7.2962,-.5034,0;.5513,4.9557,0;4.5326,.7966,0;4.5327,-1.8037,0;3.3666,3.7719,0;1.4341,2.032,0;6.0371,.7978,0;6.0373,-1.8047,0;2.3607,4.8908,0;.4266,3.1494,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;6.314,1.7956,0;6.814,2.6617,0;6.131,2.4786,0;7.68,2.1617,0;7.1801,1.2957,0;8.7291,.9788,0;8.5461,1.6618,0;8.2292,.1127,0;7.3631,.6127,0;3.7237,2.0793,0;

Duplicates CHEMBL5197544

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197544.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197544.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197544.sdf

Formula	C₂₂H₂₁FN₄O
MW	376.43
InChIKey	LBBDLBUANOAGRZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	5
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	0
XLogP3	0
XLogP	4.5
logP	5.5309
PSA	51.45
MR	108.838
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.38029
PM7_Total_Energy_ev	-4489.30434
PM7_Electronic_Energy_ev	-35641.05581
PM7_Dipole_Debye	6.6187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.216
PM7_LUMO_Energy_ev	-0.953
PM7_COSMO_Area_square_ang	394.26
PM7_COSMO_Volue_cubic_ang	451.48
PM7_Electron_Affinity_ev	0.953
PM7_Ionization_Energy_ev	8.216
PM7_Energy_Gap_ev	7.263
PM7_Global_Hardness_ev	3.6315
PM7_Global_Softness_ev	0.2753683051080821
PM7_Chemical_Potential_ev	-4.5845
PM7_Electronigativity_ev	4.5845
PM7_Back_Donation_Energy_ev	-0.907875
PM7_Electrophilicity_ev	2.893795986506953
OPENEYE_Name	2-(4-butoxyphenyl)-~{N}-(4-fluorophenyl)imidazo[1,2-a]pyrimidin-3-amine
SMILES	c1cc(ccc1c2c(n3c(n2)nccc3)Nc4ccc(cc4)F)OCCCC
Canonical_SMILES	CCCCOc1ccc(cc1)c1nc2n(c1Nc1ccc(cc1)F)cccn2
InChI	1/C22H21FN4O/c1-2-3-15-28-19-11-5-16(6-12-19)20-21(25-18-9-7-17(23)8-10-18)27-14-4-13-24-22(27)26-20/h4-14,25H,2-3,15H2,1H3
InChI_3D	1S/C22H21FN4O/c1-2-3-15-28-19-11-5-16(6-12-19)20-21(25-18-9-7-17(23)8-10-18)27-14-4-13-24-22(27)26-20/h4-14,25H,2-3,15H2,1H3
AuxInfo	1/0/N:19,20,21,16,1,2,7,8,3,4,5,6,18,17,22,9,12,10,11,13,14,15,28,24,26,23,25,27/E:(5,6)(7,8)(9,10)(11,12)/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;d13;;;d16;s16;;s19;s20;s21;s13d15;s15d18;s14s15s17;s10s14;s11s22;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s26;/rC:4.7832,.364,0;4.7834,-1.371,0;2.8774,3.6687,0;1.588,2.5078,0;5.7884,.364,0;5.7886,-1.371,0;2.2048,4.4157,0;.9154,3.2548,0;4.2858,-.5035,0;2.5655,2.7185,0;6.2962,-.5034,0;1.2204,4.2126,0;3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;6.564,2.2286,0;7.43,1.7287,0;8.2961,1.2287,0;7.7961,.3627,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;3.2346,1.9753,0;7.2962,-.5034,0;.5513,4.9557,0;4.5326,.7966,0;4.5327,-1.8037,0;3.3666,3.7719,0;1.4341,2.032,0;6.0371,.7978,0;6.0373,-1.8047,0;2.3607,4.8908,0;.4266,3.1494,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;6.314,1.7956,0;6.814,2.6617,0;6.131,2.4786,0;7.68,2.1617,0;7.1801,1.2957,0;8.7291,.9788,0;8.5461,1.6618,0;8.2292,.1127,0;7.3631,.6127,0;3.7237,2.0793,0;
Duplicates	CHEMBL5197544
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197544.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197544.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197544.sdf