CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198656 (2541584)

Formula C₂₃H₃₀N₄O

MW 378.52

InChIKey FUKIJCGUZXJLEF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 61

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 1

XLogP3 0

XLogP 5.55

logP 5.7012

PSA 51.45

MR 115.529

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.51402

PM7_Total_Energy_ev -4269.20138

PM7_Electronic_Energy_ev -38348.46763

PM7_Dipole_Debye 7.61001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.906

PM7_LUMO_Energy_ev -0.561

PM7_COSMO_Area_square_ang 411.01

PM7_COSMO_Volue_cubic_ang 485.37

PM7_Electron_Affinity_ev 0.561

PM7_Ionization_Energy_ev 7.906

PM7_Energy_Gap_ev 7.345

PM7_Global_Hardness_ev 3.6725

PM7_Global_Softness_ev 0.27229407760381213

PM7_Chemical_Potential_ev -4.2335

PM7_Electronigativity_ev 4.2335

PM7_Back_Donation_Energy_ev -0.918125

PM7_Electrophilicity_ev 2.4400983321987746

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

SMILES c1cc(cc(c1c2c(n3c(n2)nccc3)NC4CCCCC4)C)OCCCC

Canonical_SMILES CCCCOc1ccc(c(c1)C)c1nc2n(c1NC1CCCCC1)cccn2

InChI 1/C23H30N4O/c1-3-4-15-28-19-11-12-20(17(2)16-19)21-22(25-18-9-6-5-7-10-18)27-14-8-13-24-23(27)26-21/h8,11-14,16,18,25H,3-7,9-10,15H2,1-2H3

InChI_3D 1S/C23H30N4O/c1-3-4-15-28-19-11-12-20(17(2)16-19)21-22(25-18-9-6-5-7-10-18)27-14-8-13-24-23(27)26-21/h8,11-14,16,18,25H,3-7,9-10,15H2,1-2H3

AuxInfo 1/0/N:20,19,21,22,13,14,15,10,16,17,2,1,12,11,23,3,5,18,6,4,7,8,9,25,27,24,26,28/E:(6,7)(9,10)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;;;d10;s10;;s13;s13;s14;s15;s16s17;s5;;s20;s21;s22;s7d9;s9d12;s8s9s11;s8s18;s6s23;s1;s2;s3;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s27;/rC:4.7832,.364,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;4.7834,-1.371,0;6.2962,-.5034,0;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;4.2821,-2.2363,0;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;3.0028,1.262,0;7.2962,-.5034,0;4.5326,.7966,0;6.0371,.7978,0;6.0373,-1.8047,0;-.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;3.8495,-1.9857,0;4.7148,-2.4869,0;4.0315,-2.669,0;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;3.4919,1.366,0;

Duplicates CHEMBL5198656

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198656.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198656.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198656.sdf

Formula	C₂₃H₃₀N₄O
MW	378.52
InChIKey	FUKIJCGUZXJLEF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	61
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	1
XLogP3	0
XLogP	5.55
logP	5.7012
PSA	51.45
MR	115.529
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.51402
PM7_Total_Energy_ev	-4269.20138
PM7_Electronic_Energy_ev	-38348.46763
PM7_Dipole_Debye	7.61001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.906
PM7_LUMO_Energy_ev	-0.561
PM7_COSMO_Area_square_ang	411.01
PM7_COSMO_Volue_cubic_ang	485.37
PM7_Electron_Affinity_ev	0.561
PM7_Ionization_Energy_ev	7.906
PM7_Energy_Gap_ev	7.345
PM7_Global_Hardness_ev	3.6725
PM7_Global_Softness_ev	0.27229407760381213
PM7_Chemical_Potential_ev	-4.2335
PM7_Electronigativity_ev	4.2335
PM7_Back_Donation_Energy_ev	-0.918125
PM7_Electrophilicity_ev	2.4400983321987746
OPENEYE_Name	2-(4-butoxy-2-methyl-phenyl)-~{N}-cyclohexyl-imidazo[1,2-a]pyrimidin-3-amine
SMILES	c1cc(cc(c1c2c(n3c(n2)nccc3)NC4CCCCC4)C)OCCCC
Canonical_SMILES	CCCCOc1ccc(c(c1)C)c1nc2n(c1NC1CCCCC1)cccn2
InChI	1/C23H30N4O/c1-3-4-15-28-19-11-12-20(17(2)16-19)21-22(25-18-9-6-5-7-10-18)27-14-8-13-24-23(27)26-21/h8,11-14,16,18,25H,3-7,9-10,15H2,1-2H3
InChI_3D	1S/C23H30N4O/c1-3-4-15-28-19-11-12-20(17(2)16-19)21-22(25-18-9-6-5-7-10-18)27-14-8-13-24-23(27)26-21/h8,11-14,16,18,25H,3-7,9-10,15H2,1-2H3
AuxInfo	1/0/N:20,19,21,22,13,14,15,10,16,17,2,1,12,11,23,3,5,18,6,4,7,8,9,25,27,24,26,28/E:(6,7)(9,10)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;;;d10;s10;;s13;s13;s14;s15;s16s17;s5;;s20;s21;s22;s7d9;s9d12;s8s9s11;s8s18;s6s23;s1;s2;s3;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s27;/rC:4.7832,.364,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;4.7834,-1.371,0;6.2962,-.5034,0;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;4.2821,-2.2363,0;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;3.0028,1.262,0;7.2962,-.5034,0;4.5326,.7966,0;6.0371,.7978,0;6.0373,-1.8047,0;-.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;3.8495,-1.9857,0;4.7148,-2.4869,0;4.0315,-2.669,0;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;3.4919,1.366,0;
Duplicates	CHEMBL5198656
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198656.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198656.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198656.sdf