CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104582_p7 (4762)

Formula C₂₁H₂₆FN₆O

MW 397.48

InChIKey ODBDDZDDXAXMDJ-XBLPRHTNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 3.1353

PSA 69.3

MR 114.801

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 150.88956

PM7_Total_Energy_ev -4800.73336

PM7_Electronic_Energy_ev -42506.05731

PM7_Dipole_Debye 18.39495

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.339

PM7_LUMO_Energy_ev -3.825

PM7_COSMO_Area_square_ang 378.22

PM7_COSMO_Volue_cubic_ang 482.22

PM7_Electron_Affinity_ev 3.825

PM7_Ionization_Energy_ev 11.339

PM7_Energy_Gap_ev 7.514

PM7_Global_Hardness_ev 3.757

PM7_Global_Softness_ev 0.2661698163428267

PM7_Chemical_Potential_ev -7.582

PM7_Electronigativity_ev 7.582

PM7_Back_Donation_Energy_ev -0.93925

PM7_Electrophilicity_ev 7.650615384615385

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

SMILES c1cc(ccc1c2c(n(cn2)CCC[NH+]3CCOCC3)c4ccnc(n4)NC)F

Canonical_SMILES CNc1nccc(n1)c1n(CCC[NH+]2CCOCC2)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)/p+1/fC21H26FN6O/h23,27H/q+1

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)/p+1

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:55nCCCCCCCCCCCCCCCCCCCCCNNNNN+NOFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;-5.2444,.0095,0;-4.5978,-1.6005,0;-6.1772,-.365,0;-5.5306,-1.9751,0;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;-4.4594,-.6101,0;2.6023,1.5026,0;-6.325,-1.3592,0;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;-4.8715,.3426,0;-5.508,.4344,0;-4.4944,-2.0897,0;-4.0981,-1.5831,0;-6.2791,.1245,0;-6.677,-.3795,0;-5.9016,-2.3103,0;-5.2657,-2.3991,0;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;-4.2233,-.1693,0;

Duplicates CHEMBL104582_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104582_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104582_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104582_p7.sdf

Formula	C₂₁H₂₆FN₆O
MW	397.48
InChIKey	ODBDDZDDXAXMDJ-XBLPRHTNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	3.1353
PSA	69.3
MR	114.801
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	150.88956
PM7_Total_Energy_ev	-4800.73336
PM7_Electronic_Energy_ev	-42506.05731
PM7_Dipole_Debye	18.39495
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.339
PM7_LUMO_Energy_ev	-3.825
PM7_COSMO_Area_square_ang	378.22
PM7_COSMO_Volue_cubic_ang	482.22
PM7_Electron_Affinity_ev	3.825
PM7_Ionization_Energy_ev	11.339
PM7_Energy_Gap_ev	7.514
PM7_Global_Hardness_ev	3.757
PM7_Global_Softness_ev	0.2661698163428267
PM7_Chemical_Potential_ev	-7.582
PM7_Electronigativity_ev	7.582
PM7_Back_Donation_Energy_ev	-0.93925
PM7_Electrophilicity_ev	7.650615384615385
OPENEYE_Name	4-[5-(4-fluorophenyl)-3-(3-morpholin-4-ium-4-ylpropyl)imidazol-4-yl]-~{N}-methyl-pyrimidin-2-amine
SMILES	c1cc(ccc1c2c(n(cn2)CCC[NH+]3CCOCC3)c4ccnc(n4)NC)F
Canonical_SMILES	CNc1nccc(n1)c1n(CCC[NH+]2CCOCC2)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)/p+1/fC21H26FN6O/h23,27H/q+1
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)/p+1
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:55nCCCCCCCCCCCCCCCCCCCCCNNNNN+NOFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;-5.2444,.0095,0;-4.5978,-1.6005,0;-6.1772,-.365,0;-5.5306,-1.9751,0;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;-4.4594,-.6101,0;2.6023,1.5026,0;-6.325,-1.3592,0;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;-4.8715,.3426,0;-5.508,.4344,0;-4.4944,-2.0897,0;-4.0981,-1.5831,0;-6.2791,.1245,0;-6.677,-.3795,0;-5.9016,-2.3103,0;-5.2657,-2.3991,0;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;-4.2233,-.1693,0;
Duplicates	CHEMBL104582_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104582_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104582_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104582_p7.sdf