CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185719 (2527516)

Formula C₁₈H₂₀N₄O

MW 308.38

InChIKey PXDOWORJQOOZKP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 3.9195

PSA 62.45

MR 91.6727

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.09012

PM7_Total_Energy_ev -3519.62607

PM7_Electronic_Energy_ev -27880.05207

PM7_Dipole_Debye 7.72673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.024

PM7_LUMO_Energy_ev -0.668

PM7_COSMO_Area_square_ang 320.72

PM7_COSMO_Volue_cubic_ang 379.25

PM7_Electron_Affinity_ev 0.668

PM7_Ionization_Energy_ev 8.024

PM7_Energy_Gap_ev 7.356

PM7_Global_Hardness_ev 3.678

PM7_Global_Softness_ev 0.27188689505165853

PM7_Chemical_Potential_ev -4.346

PM7_Electronigativity_ev 4.346

PM7_Back_Donation_Energy_ev -0.9195

PM7_Electrophilicity_ev 2.5676612289287655

OPENEYE_Name 4-[3-(cyclohexylamino)imidazo[1,2-a]pyrimidin-2-yl]phenol

SMILES c1cc(ccc1c2c(n3c(n2)nccc3)NC4CCCCC4)O

Canonical_SMILES Oc1ccc(cc1)c1nc2n(c1NC1CCCCC1)cccn2

InChI 1/C18H20N4O/c23-15-9-7-13(8-10-15)16-17(20-14-5-2-1-3-6-14)22-12-4-11-19-18(22)21-16/h4,7-12,14,20,23H,1-3,5-6H2

InChI_3D 1S/C18H20N4O/c23-15-9-7-13(8-10-15)16-17(20-14-5-2-1-3-6-14)22-12-4-11-19-18(22)21-16/h4,7-12,14,20,23H,1-3,5-6H2

AuxInfo 1/0/N:13,14,15,10,16,17,1,2,3,4,12,11,5,18,6,7,8,9,20,22,19,21,23/E:(2,3)(5,6)(7,8)(9,10)/rA:43nCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;d10;s10;;s13;s13;s14;s15;s16s17;s7d9;s9d12;s8s9s11;s8s18;s6;s1;s2;s3;s4;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;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;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;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;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;3.4919,1.366,0;7.5462,-.0703,0;

Duplicates CHEMBL5185719

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185719.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185719.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185719.sdf

Formula	C₁₈H₂₀N₄O
MW	308.38
InChIKey	PXDOWORJQOOZKP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	3.9195
PSA	62.45
MR	91.6727
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.09012
PM7_Total_Energy_ev	-3519.62607
PM7_Electronic_Energy_ev	-27880.05207
PM7_Dipole_Debye	7.72673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.024
PM7_LUMO_Energy_ev	-0.668
PM7_COSMO_Area_square_ang	320.72
PM7_COSMO_Volue_cubic_ang	379.25
PM7_Electron_Affinity_ev	0.668
PM7_Ionization_Energy_ev	8.024
PM7_Energy_Gap_ev	7.356
PM7_Global_Hardness_ev	3.678
PM7_Global_Softness_ev	0.27188689505165853
PM7_Chemical_Potential_ev	-4.346
PM7_Electronigativity_ev	4.346
PM7_Back_Donation_Energy_ev	-0.9195
PM7_Electrophilicity_ev	2.5676612289287655
OPENEYE_Name	4-[3-(cyclohexylamino)imidazo[1,2-a]pyrimidin-2-yl]phenol
SMILES	c1cc(ccc1c2c(n3c(n2)nccc3)NC4CCCCC4)O
Canonical_SMILES	Oc1ccc(cc1)c1nc2n(c1NC1CCCCC1)cccn2
InChI	1/C18H20N4O/c23-15-9-7-13(8-10-15)16-17(20-14-5-2-1-3-6-14)22-12-4-11-19-18(22)21-16/h4,7-12,14,20,23H,1-3,5-6H2
InChI_3D	1S/C18H20N4O/c23-15-9-7-13(8-10-15)16-17(20-14-5-2-1-3-6-14)22-12-4-11-19-18(22)21-16/h4,7-12,14,20,23H,1-3,5-6H2
AuxInfo	1/0/N:13,14,15,10,16,17,1,2,3,4,12,11,5,18,6,7,8,9,20,22,19,21,23/E:(2,3)(5,6)(7,8)(9,10)/rA:43nCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;d10;s10;;s13;s13;s14;s15;s16s17;s7d9;s9d12;s8s9s11;s8s18;s6;s1;s2;s3;s4;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;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;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;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;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;3.4919,1.366,0;7.5462,-.0703,0;
Duplicates	CHEMBL5185719
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185719.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185719.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185719.sdf