CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196552 (2539353)

Formula C₂₂H₂₂N₄O

MW 358.44

InChIKey YWJAQRDTUWCEQB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

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 4.36

logP 5.3918

PSA 51.45

MR 108.88

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.77338

PM7_Total_Energy_ev -4037.11835

PM7_Electronic_Energy_ev -33080.25142

PM7_Dipole_Debye 7.03217

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.1

PM7_LUMO_Energy_ev -0.853

PM7_COSMO_Area_square_ang 387.2

PM7_COSMO_Volue_cubic_ang 441.88

PM7_Electron_Affinity_ev 0.853

PM7_Ionization_Energy_ev 8.1

PM7_Energy_Gap_ev 7.247

PM7_Global_Hardness_ev 3.6235

PM7_Global_Softness_ev 0.27597626604112047

PM7_Chemical_Potential_ev -4.4765

PM7_Electronigativity_ev 4.4765

PM7_Back_Donation_Energy_ev -0.905875

PM7_Electrophilicity_ev 2.7651514074789567

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

SMILES c1ccc(cc1)Nc2c(nc3n2cccn3)c4ccc(cc4)OCCCC

Canonical_SMILES CCCCOc1ccc(cc1)c1nc2n(c1Nc1ccccc1)cccn2

InChI 1/C22H22N4O/c1-2-3-16-27-19-12-10-17(11-13-19)20-21(24-18-8-5-4-6-9-18)26-15-7-14-23-22(26)25-20/h4-15,24H,2-3,16H2,1H3

InChI_3D 1S/C22H22N4O/c1-2-3-16-27-19-12-10-17(11-13-19)20-21(24-18-8-5-4-6-9-18)26-15-7-14-23-22(26)25-20/h4-15,24H,2-3,16H2,1H3

AuxInfo 1/0/N:19,20,21,1,2,3,16,6,7,4,5,8,9,18,17,22,10,11,12,13,14,15,24,26,23,25,27/E:(5,6)(8,9)(10,11)(12,13)/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;d13;;;d16;s16;;s19;s20;s21;s13d15;s15d18;s14s15s17;s11s14;s12s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s26;/rC:1.2204,4.2126,0;.9085,3.2624,0;2.1979,4.4233,0;4.7832,.364,0;4.7834,-1.371,0;1.5811,2.5154,0;2.8705,3.6763,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;2.5655,2.7185,0;6.2962,-.5034,0;3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;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;.8858,4.5841,0;.4193,3.1592,0;2.3518,4.899,0;4.5326,.7966,0;4.5327,-1.8037,0;1.4252,2.0403,0;3.3593,3.7816,0;6.0371,.7978,0;6.0373,-1.8047,0;-.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 CHEMBL5196552

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196552.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196552.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196552.sdf

Formula	C₂₂H₂₂N₄O
MW	358.44
InChIKey	YWJAQRDTUWCEQB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
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	4.36
logP	5.3918
PSA	51.45
MR	108.88
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.77338
PM7_Total_Energy_ev	-4037.11835
PM7_Electronic_Energy_ev	-33080.25142
PM7_Dipole_Debye	7.03217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.1
PM7_LUMO_Energy_ev	-0.853
PM7_COSMO_Area_square_ang	387.2
PM7_COSMO_Volue_cubic_ang	441.88
PM7_Electron_Affinity_ev	0.853
PM7_Ionization_Energy_ev	8.1
PM7_Energy_Gap_ev	7.247
PM7_Global_Hardness_ev	3.6235
PM7_Global_Softness_ev	0.27597626604112047
PM7_Chemical_Potential_ev	-4.4765
PM7_Electronigativity_ev	4.4765
PM7_Back_Donation_Energy_ev	-0.905875
PM7_Electrophilicity_ev	2.7651514074789567
OPENEYE_Name	2-(4-butoxyphenyl)-~{N}-phenyl-imidazo[1,2-a]pyrimidin-3-amine
SMILES	c1ccc(cc1)Nc2c(nc3n2cccn3)c4ccc(cc4)OCCCC
Canonical_SMILES	CCCCOc1ccc(cc1)c1nc2n(c1Nc1ccccc1)cccn2
InChI	1/C22H22N4O/c1-2-3-16-27-19-12-10-17(11-13-19)20-21(24-18-8-5-4-6-9-18)26-15-7-14-23-22(26)25-20/h4-15,24H,2-3,16H2,1H3
InChI_3D	1S/C22H22N4O/c1-2-3-16-27-19-12-10-17(11-13-19)20-21(24-18-8-5-4-6-9-18)26-15-7-14-23-22(26)25-20/h4-15,24H,2-3,16H2,1H3
AuxInfo	1/0/N:19,20,21,1,2,3,16,6,7,4,5,8,9,18,17,22,10,11,12,13,14,15,24,26,23,25,27/E:(5,6)(8,9)(10,11)(12,13)/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;d13;;;d16;s16;;s19;s20;s21;s13d15;s15d18;s14s15s17;s11s14;s12s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s26;/rC:1.2204,4.2126,0;.9085,3.2624,0;2.1979,4.4233,0;4.7832,.364,0;4.7834,-1.371,0;1.5811,2.5154,0;2.8705,3.6763,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;2.5655,2.7185,0;6.2962,-.5034,0;3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;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;.8858,4.5841,0;.4193,3.1592,0;2.3518,4.899,0;4.5326,.7966,0;4.5327,-1.8037,0;1.4252,2.0403,0;3.3593,3.7816,0;6.0371,.7978,0;6.0373,-1.8047,0;-.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	CHEMBL5196552
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196552.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196552.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196552.sdf