CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194952 (2537612)

Formula C₁₉H₂₄N₄O

MW 324.42

InChIKey RHYZYBUCMJIBRU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

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 4.11

logP 4.4701

PSA 51.45

MR 98.2557

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.45109

PM7_Total_Energy_ev -3696.21086

PM7_Electronic_Energy_ev -28820.03487

PM7_Dipole_Debye 7.38237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.904

PM7_LUMO_Energy_ev -0.602

PM7_COSMO_Area_square_ang 374.04

PM7_COSMO_Volue_cubic_ang 414.45

PM7_Electron_Affinity_ev 0.602

PM7_Ionization_Energy_ev 7.904

PM7_Energy_Gap_ev 7.302

PM7_Global_Hardness_ev 3.651

PM7_Global_Softness_ev 0.27389756231169543

PM7_Chemical_Potential_ev -4.253

PM7_Electronigativity_ev 4.253

PM7_Back_Donation_Energy_ev -0.91275

PM7_Electrophilicity_ev 2.4771307860860037

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

SMILES c1cc(ccc1c2c(n3c(n2)nccc3)NCCC)OCCCC

Canonical_SMILES CCCCOc1ccc(cc1)c1nc2n(c1NCCC)cccn2

InChI 1/C19H24N4O/c1-3-5-14-24-16-9-7-15(8-10-16)17-18(20-11-4-2)23-13-6-12-21-19(23)22-17/h6-10,12-13,20H,3-5,11,14H2,1-2H3

InChI_3D 1S/C19H24N4O/c1-3-5-14-24-16-9-7-15(8-10-16)17-18(20-11-4-2)23-13-6-12-21-19(23)22-17/h6-10,12-13,20H,3-5,11,14H2,1-2H3

AuxInfo 1/0/N:13,14,15,16,17,10,1,2,3,4,18,12,11,19,5,6,7,8,9,23,21,20,22,24/E:(7,8)(9,10)/rA:48nCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;d10;s10;;;s13;s14;s15;s16;s17;s7d9;s9d12;s8s9s11;s8s18;s6s19;s1;s2;s3;s4;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;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;.9955,3.4915,0;7.43,1.7287,0;1.6646,2.7484,0;8.2961,1.2287,0;2.3337,2.0052,0;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;4.5327,-1.8037,0;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;1.3671,3.8261,0;.624,3.157,0;.661,3.8631,0;7.68,2.1617,0;7.1801,1.2957,0;2.0362,3.0829,0;1.2931,2.4138,0;8.7291,.9788,0;8.5461,1.6618,0;2.7053,2.3398,0;1.9622,1.6707,0;8.2292,.1127,0;7.3631,.6127,0;3.4919,1.366,0;

Duplicates CHEMBL5194952

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194952.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194952.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194952.sdf

Formula	C₁₉H₂₄N₄O
MW	324.42
InChIKey	RHYZYBUCMJIBRU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
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	4.11
logP	4.4701
PSA	51.45
MR	98.2557
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.45109
PM7_Total_Energy_ev	-3696.21086
PM7_Electronic_Energy_ev	-28820.03487
PM7_Dipole_Debye	7.38237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.904
PM7_LUMO_Energy_ev	-0.602
PM7_COSMO_Area_square_ang	374.04
PM7_COSMO_Volue_cubic_ang	414.45
PM7_Electron_Affinity_ev	0.602
PM7_Ionization_Energy_ev	7.904
PM7_Energy_Gap_ev	7.302
PM7_Global_Hardness_ev	3.651
PM7_Global_Softness_ev	0.27389756231169543
PM7_Chemical_Potential_ev	-4.253
PM7_Electronigativity_ev	4.253
PM7_Back_Donation_Energy_ev	-0.91275
PM7_Electrophilicity_ev	2.4771307860860037
OPENEYE_Name	2-(4-butoxyphenyl)-~{N}-propyl-imidazo[1,2-a]pyrimidin-3-amine
SMILES	c1cc(ccc1c2c(n3c(n2)nccc3)NCCC)OCCCC
Canonical_SMILES	CCCCOc1ccc(cc1)c1nc2n(c1NCCC)cccn2
InChI	1/C19H24N4O/c1-3-5-14-24-16-9-7-15(8-10-16)17-18(20-11-4-2)23-13-6-12-21-19(23)22-17/h6-10,12-13,20H,3-5,11,14H2,1-2H3
InChI_3D	1S/C19H24N4O/c1-3-5-14-24-16-9-7-15(8-10-16)17-18(20-11-4-2)23-13-6-12-21-19(23)22-17/h6-10,12-13,20H,3-5,11,14H2,1-2H3
AuxInfo	1/0/N:13,14,15,16,17,10,1,2,3,4,18,12,11,19,5,6,7,8,9,23,21,20,22,24/E:(7,8)(9,10)/rA:48nCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;d10;s10;;;s13;s14;s15;s16;s17;s7d9;s9d12;s8s9s11;s8s18;s6s19;s1;s2;s3;s4;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;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;.9955,3.4915,0;7.43,1.7287,0;1.6646,2.7484,0;8.2961,1.2287,0;2.3337,2.0052,0;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;4.5327,-1.8037,0;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;1.3671,3.8261,0;.624,3.157,0;.661,3.8631,0;7.68,2.1617,0;7.1801,1.2957,0;2.0362,3.0829,0;1.2931,2.4138,0;8.7291,.9788,0;8.5461,1.6618,0;2.7053,2.3398,0;1.9622,1.6707,0;8.2292,.1127,0;7.3631,.6127,0;3.4919,1.366,0;
Duplicates	CHEMBL5194952
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194952.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194952.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194952.sdf