CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192139_p0_t1 (2534502)

Formula C₁₈H₂₀FN₄O

MW 327.38

InChIKey TVMZZSJLZWCJEU-BPPZXORENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.01

logP 3.7826

PSA 67.41

MR 95.5341

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.48353

PM7_Total_Energy_ev -3978.8435

PM7_Electronic_Energy_ev -30280.50075

PM7_Dipole_Debye 21.91717

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.543

PM7_LUMO_Energy_ev -3.741

PM7_COSMO_Area_square_ang 338.14

PM7_COSMO_Volue_cubic_ang 384.26

PM7_Electron_Affinity_ev 3.741

PM7_Ionization_Energy_ev 11.543

PM7_Energy_Gap_ev 7.802

PM7_Global_Hardness_ev 3.901

PM7_Global_Softness_ev 0.2563445270443476

PM7_Chemical_Potential_ev -7.642

PM7_Electronigativity_ev 7.642

PM7_Back_Donation_Energy_ev -0.97525

PM7_Electrophilicity_ev 7.485281209946168

OPENEYE_Name 7-(4-fluoro-2-methoxy-phenyl)-2-piperidin-1-ium-4-yl-1~{H}-imidazo[4,5-b]pyridine

SMILES c1cc(cc(c1c2ccnc3c2[nH]c(n3)C4CC[NH2+]CC4)OC)F

Canonical_SMILES COc1cc(F)ccc1c1ccnc2c1[nH]c(n2)C1CC[NH2+]CC1

InChI 1/C18H19FN4O/c1-24-15-10-12(19)2-3-13(15)14-6-9-21-18-16(14)22-17(23-18)11-4-7-20-8-5-11/h2-3,6,9-11,20H,4-5,7-8H2,1H3,(H,21,22,23)/p+1/fC18H20FN4O/h20,22H/q+1

InChI_3D 1S/C18H19FN4O/c1-24-15-10-12(19)2-3-13(15)14-6-9-21-18-16(14)22-17(23-18)11-4-7-20-8-5-11/h2-3,6,9-11,20H,4-5,7-8H2,1H3,(H,21,22,23)/p+1

AuxInfo 1/1/N:18,2,1,13,14,3,15,16,5,4,17,10,6,7,9,8,12,11,24,22,19,21,20,23/E:(4,5)(7,8)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNN+OFHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s3s6;d7;s4d6;s2d4;s8;;;;s13;s14;s12s13s14;;s5d11;s11d12;s8s12;s15s16;s9s18;s10;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s21;s22;s22;/rC:.0005,2.0054,0;.0005,3.0106,0;;1.7355,3.0106,0;0,-1.0058,0;.868,1.5079,0;.868,.5079,0;1.736,0,0;1.7355,2.0054,0;.868,3.5183,0;1.736,-1.0071,0;3.2858,-.5036,0;5.9742,-.1578,0;4.8603,-1.488,0;6.7449,-.8031,0;5.631,-2.1333,0;5.0358,-.5035,0;3.4676,2.0029,0;.868,-1.5037,0;2.6938,-1.3184,0;2.6938,.311,0;6.5772,-1.7942,0;2.6008,1.5041,0;.868,4.5183,0;-.4321,1.7548,0;-.4332,3.2593,0;-.4337,.2487,0;2.1692,3.2593,0;-.4327,-1.2564,0;5.7229,.2745,0;6.3566,.1644,0;4.6103,-1.921,0;4.3906,-1.3166,0;6.9936,-.3694,0;7.2156,-.9718,0;5.8797,-2.5671,0;5.2477,-2.4544,0;4.948,-.0113,0;3.2182,2.4363,0;3.7169,1.5695,0;3.9009,2.2523,0;2.8483,.7865,0;7.0772,-1.7927,0;6.6635,-2.2867,0;

Duplicates CHEMBL5192139_p0_t1;CHEMBL5192139_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192139_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192139_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192139_p0_t1.sdf

Formula	C₁₈H₂₀FN₄O
MW	327.38
InChIKey	TVMZZSJLZWCJEU-BPPZXORENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.01
logP	3.7826
PSA	67.41
MR	95.5341
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.48353
PM7_Total_Energy_ev	-3978.8435
PM7_Electronic_Energy_ev	-30280.50075
PM7_Dipole_Debye	21.91717
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.543
PM7_LUMO_Energy_ev	-3.741
PM7_COSMO_Area_square_ang	338.14
PM7_COSMO_Volue_cubic_ang	384.26
PM7_Electron_Affinity_ev	3.741
PM7_Ionization_Energy_ev	11.543
PM7_Energy_Gap_ev	7.802
PM7_Global_Hardness_ev	3.901
PM7_Global_Softness_ev	0.2563445270443476
PM7_Chemical_Potential_ev	-7.642
PM7_Electronigativity_ev	7.642
PM7_Back_Donation_Energy_ev	-0.97525
PM7_Electrophilicity_ev	7.485281209946168
OPENEYE_Name	7-(4-fluoro-2-methoxy-phenyl)-2-piperidin-1-ium-4-yl-1~{H}-imidazo[4,5-b]pyridine
SMILES	c1cc(cc(c1c2ccnc3c2[nH]c(n3)C4CC[NH2+]CC4)OC)F
Canonical_SMILES	COc1cc(F)ccc1c1ccnc2c1[nH]c(n2)C1CC[NH2+]CC1
InChI	1/C18H19FN4O/c1-24-15-10-12(19)2-3-13(15)14-6-9-21-18-16(14)22-17(23-18)11-4-7-20-8-5-11/h2-3,6,9-11,20H,4-5,7-8H2,1H3,(H,21,22,23)/p+1/fC18H20FN4O/h20,22H/q+1
InChI_3D	1S/C18H19FN4O/c1-24-15-10-12(19)2-3-13(15)14-6-9-21-18-16(14)22-17(23-18)11-4-7-20-8-5-11/h2-3,6,9-11,20H,4-5,7-8H2,1H3,(H,21,22,23)/p+1
AuxInfo	1/1/N:18,2,1,13,14,3,15,16,5,4,17,10,6,7,9,8,12,11,24,22,19,21,20,23/E:(4,5)(7,8)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNN+OFHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s3s6;d7;s4d6;s2d4;s8;;;;s13;s14;s12s13s14;;s5d11;s11d12;s8s12;s15s16;s9s18;s10;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s21;s22;s22;/rC:.0005,2.0054,0;.0005,3.0106,0;;1.7355,3.0106,0;0,-1.0058,0;.868,1.5079,0;.868,.5079,0;1.736,0,0;1.7355,2.0054,0;.868,3.5183,0;1.736,-1.0071,0;3.2858,-.5036,0;5.9742,-.1578,0;4.8603,-1.488,0;6.7449,-.8031,0;5.631,-2.1333,0;5.0358,-.5035,0;3.4676,2.0029,0;.868,-1.5037,0;2.6938,-1.3184,0;2.6938,.311,0;6.5772,-1.7942,0;2.6008,1.5041,0;.868,4.5183,0;-.4321,1.7548,0;-.4332,3.2593,0;-.4337,.2487,0;2.1692,3.2593,0;-.4327,-1.2564,0;5.7229,.2745,0;6.3566,.1644,0;4.6103,-1.921,0;4.3906,-1.3166,0;6.9936,-.3694,0;7.2156,-.9718,0;5.8797,-2.5671,0;5.2477,-2.4544,0;4.948,-.0113,0;3.2182,2.4363,0;3.7169,1.5695,0;3.9009,2.2523,0;2.8483,.7865,0;7.0772,-1.7927,0;6.6635,-2.2867,0;
Duplicates	CHEMBL5192139_p0_t1;CHEMBL5192139_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192139_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192139_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192139_p0_t1.sdf