CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104582_p0 (4761)

Formula C₂₁H₂₅FN₆O

MW 396.47

InChIKey ODBDDZDDXAXMDJ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 2.9211

PSA 68.1

MR 113.839

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.81389

PM7_Total_Energy_ev -4793.42048

PM7_Electronic_Energy_ev -41308.31075

PM7_Dipole_Debye 5.8721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.914

PM7_LUMO_Energy_ev -0.635

PM7_COSMO_Area_square_ang 387.15

PM7_COSMO_Volue_cubic_ang 483.76

PM7_Electron_Affinity_ev 0.635

PM7_Ionization_Energy_ev 8.914

PM7_Energy_Gap_ev 8.279

PM7_Global_Hardness_ev 4.1395

PM7_Global_Softness_ev 0.24157506945283247

PM7_Chemical_Potential_ev -4.7745

PM7_Electronigativity_ev 4.7745

PM7_Back_Donation_Energy_ev -1.034875

PM7_Electrophilicity_ev 2.753454553690059

OPENEYE_Name 4-[5-(4-fluorophenyl)-3-(3-morpholinopropyl)imidazol-4-yl]-~{N}-methyl-pyrimidin-2-amine

SMILES c1cc(ccc1c2c(n(cn2)CCCN3CCOCC3)c4ccnc(n4)NC)F

Canonical_SMILES CNc1nccc(n1)c1n(CCCN2CCOCC2)cnc1c1ccc(cc1)F

InChI 1/C21H25FN6O/c1-23-21-24-8-7-18(26-21)20-19(16-3-5-17(22)6-4-16)25-15-28(20)10-2-9-27-11-13-29-14-12-27/h3-8,15H,2,9-14H2,1H3,(H,23,24,26)/f/h23H

InChI_3D 1S/C21H25FN6O/c1-23-21-24-8-7-18(26-21)20-19(16-3-5-17(22)6-4-16)25-15-28(20)10-2-9-27-11-13-29-14-12-27/h3-8,15H,2,9-14H2,1H3,(H,23,24,26)

AuxInfo 1/1/N:18,19,1,2,3,4,5,6,21,20,14,15,16,17,7,8,9,10,11,12,13,29,27,22,23,24,26,25,28/E:(3,4)(5,6)(11,12)(13,14)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5;s8;s10d11;;;;s14;s15;;;s19;s19;s6d13;d7s11;d10s13;s7s12s20;s14s15s21;s13s18;s16s17;s9;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s27;/rC:4.084,-2.2093,0;3.545,-.5602,0;5.0395,-1.8971,0;4.5005,-.2479,0;;0,1.0051,0;.3675,-3.0381,0;3.3416,-1.5393,0;5.2526,-.9148,0;.8674,-.4976,0;1.6782,-2.0829,0;.8674,-1.4976,0;1.7348,1.0051,0;-3.9504,.1364,0;-4.4884,-1.5131,0;-4.906,.4481,0;-5.4441,-1.2014,0;2.6052,2.5026,0;-1.845,-1.4629,0;-.8943,-1.773,0;-2.7957,-1.1528,0;.8674,1.5126,0;1.3691,-3.0354,0;1.7348,0,0;.0564,-2.0831,0;-3.7464,-.8427,0;2.6023,1.5026,0;-5.6577,-.2192,0;6.2031,-.6041,0;3.9802,-2.6984,0;3.1724,-.2268,0;5.4106,-2.2321,0;4.6022,.2416,0;-.4327,-.2506,0;-.4337,1.2538,0;.0743,-3.4431,0;-3.4506,.1523,0;-3.8797,.6313,0;-4.7232,-1.9545,0;-4.0942,-1.8206,0;-4.6699,.8888,0;-5.2985,.7579,0;-5.9437,-1.2202,0;-5.5132,-1.6966,0;3.1052,2.5011,0;2.1052,2.504,0;2.6066,3.0026,0;-1.69,-.9875,0;-2.0001,-1.9382,0;-1.0494,-2.2483,0;-.7393,-1.2976,0;-2.6407,-.6774,0;-2.9508,-1.6281,0;3.0346,1.2513,0;

Duplicates CHEMBL104582_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104582_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104582_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104582_p0.sdf

Formula	C₂₁H₂₅FN₆O
MW	396.47
InChIKey	ODBDDZDDXAXMDJ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	2.9211
PSA	68.1
MR	113.839
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.81389
PM7_Total_Energy_ev	-4793.42048
PM7_Electronic_Energy_ev	-41308.31075
PM7_Dipole_Debye	5.8721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.914
PM7_LUMO_Energy_ev	-0.635
PM7_COSMO_Area_square_ang	387.15
PM7_COSMO_Volue_cubic_ang	483.76
PM7_Electron_Affinity_ev	0.635
PM7_Ionization_Energy_ev	8.914
PM7_Energy_Gap_ev	8.279
PM7_Global_Hardness_ev	4.1395
PM7_Global_Softness_ev	0.24157506945283247
PM7_Chemical_Potential_ev	-4.7745
PM7_Electronigativity_ev	4.7745
PM7_Back_Donation_Energy_ev	-1.034875
PM7_Electrophilicity_ev	2.753454553690059
OPENEYE_Name	4-[5-(4-fluorophenyl)-3-(3-morpholinopropyl)imidazol-4-yl]-~{N}-methyl-pyrimidin-2-amine
SMILES	c1cc(ccc1c2c(n(cn2)CCCN3CCOCC3)c4ccnc(n4)NC)F
Canonical_SMILES	CNc1nccc(n1)c1n(CCCN2CCOCC2)cnc1c1ccc(cc1)F
InChI	1/C21H25FN6O/c1-23-21-24-8-7-18(26-21)20-19(16-3-5-17(22)6-4-16)25-15-28(20)10-2-9-27-11-13-29-14-12-27/h3-8,15H,2,9-14H2,1H3,(H,23,24,26)/f/h23H
InChI_3D	1S/C21H25FN6O/c1-23-21-24-8-7-18(26-21)20-19(16-3-5-17(22)6-4-16)25-15-28(20)10-2-9-27-11-13-29-14-12-27/h3-8,15H,2,9-14H2,1H3,(H,23,24,26)
AuxInfo	1/1/N:18,19,1,2,3,4,5,6,21,20,14,15,16,17,7,8,9,10,11,12,13,29,27,22,23,24,26,25,28/E:(3,4)(5,6)(11,12)(13,14)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5;s8;s10d11;;;;s14;s15;;;s19;s19;s6d13;d7s11;d10s13;s7s12s20;s14s15s21;s13s18;s16s17;s9;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s27;/rC:4.084,-2.2093,0;3.545,-.5602,0;5.0395,-1.8971,0;4.5005,-.2479,0;;0,1.0051,0;.3675,-3.0381,0;3.3416,-1.5393,0;5.2526,-.9148,0;.8674,-.4976,0;1.6782,-2.0829,0;.8674,-1.4976,0;1.7348,1.0051,0;-3.9504,.1364,0;-4.4884,-1.5131,0;-4.906,.4481,0;-5.4441,-1.2014,0;2.6052,2.5026,0;-1.845,-1.4629,0;-.8943,-1.773,0;-2.7957,-1.1528,0;.8674,1.5126,0;1.3691,-3.0354,0;1.7348,0,0;.0564,-2.0831,0;-3.7464,-.8427,0;2.6023,1.5026,0;-5.6577,-.2192,0;6.2031,-.6041,0;3.9802,-2.6984,0;3.1724,-.2268,0;5.4106,-2.2321,0;4.6022,.2416,0;-.4327,-.2506,0;-.4337,1.2538,0;.0743,-3.4431,0;-3.4506,.1523,0;-3.8797,.6313,0;-4.7232,-1.9545,0;-4.0942,-1.8206,0;-4.6699,.8888,0;-5.2985,.7579,0;-5.9437,-1.2202,0;-5.5132,-1.6966,0;3.1052,2.5011,0;2.1052,2.504,0;2.6066,3.0026,0;-1.69,-.9875,0;-2.0001,-1.9382,0;-1.0494,-2.2483,0;-.7393,-1.2976,0;-2.6407,-.6774,0;-2.9508,-1.6281,0;3.0346,1.2513,0;
Duplicates	CHEMBL104582_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104582_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104582_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104582_p0.sdf