CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111827_s0_p7 (12917)

Formula C₂₀H₂₂FN₄

MW 337.42

InChIKey ZZUYFGJTDRZRFQ-AWHWEUMSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.43

logP 4.0993

PSA 42.3

MR 103.632

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 165.65854

PM7_Total_Energy_ev -3957.43208

PM7_Electronic_Energy_ev -31073.55461

PM7_Dipole_Debye 3.40793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.772

PM7_LUMO_Energy_ev -4.574

PM7_COSMO_Area_square_ang 359.36

PM7_COSMO_Volue_cubic_ang 407.43

PM7_Electron_Affinity_ev 4.574

PM7_Ionization_Energy_ev 11.772

PM7_Energy_Gap_ev 7.198

PM7_Global_Hardness_ev 3.599

PM7_Global_Softness_ev 0.27785495971103086

PM7_Chemical_Potential_ev -8.173

PM7_Electronigativity_ev 8.173

PM7_Back_Donation_Energy_ev -0.89975

PM7_Electrophilicity_ev 9.28006793553765

OPENEYE_Name 6-fluoro-~{N}-[(1~{R})-1-phenylethyl]-7-pyrrolidin-1-yl-1,8-naphthyridin-1-ium-4-amine

SMILES c1ccc(cc1)C(C)Nc2cc[nH+]c3c2cc(c(n3)N4CCCC4)F

Canonical_SMILES C[C@H](c1ccccc1)Nc1cc[nH+]c2c1cc(F)c(n2)N1CCCC1

InChI 1/C20H21FN4/c1-14(15-7-3-2-4-8-15)23-18-9-10-22-19-16(18)13-17(21)20(24-19)25-11-5-6-12-25/h2-4,7-10,13-14H,5-6,11-12H2,1H3,(H,22,23,24)/p+1/fC20H22FN4/h22-23H/q+1

InChI_3D 1S/C20H21FN4/c1-14(15-7-3-2-4-8-15)23-18-9-10-22-19-16(18)13-17(21)20(24-19)25-11-5-6-12-25/h2-4,7-10,13-14H,5-6,11-12H2,1H3,(H,22,23,24)/p+1/t14-/m1/s1

AuxInfo 1/1/N:19,1,2,3,15,16,4,5,6,8,17,18,7,20,10,9,12,11,13,14,25,21,24,22,23/E:(3,4)(5,6)(7,8)(11,12)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCN+NNNFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d9;d7;s9;s12;;s15;s15;s16;;s10s19;s8d13;s13d14;s14s17s18;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s24;s21;/rC:3.2271,-3.9011,0;2.3597,-4.3988,0;3.2356,-2.9011,0;1.492,-3.8914,0;2.3679,-2.3937,0;;-2.6098,-.492,0;.0043,1.0087,0;-1.7434,.0073,0;1.4917,-2.8862,0;-.8766,-.498,0;-3.4805,.0073,0;-1.7391,1.0162,0;-3.4805,1.0162,0;-5.4353,2.7171,0;-5.9348,1.849,0;-4.4574,2.508,0;-5.2653,1.1041,0;-.5238,-2.866,0;-.019,-2.0028,0;-.868,1.5198,0;-2.6098,1.5258,0;-4.348,1.5136,0;-.8822,-1.498,0;-4.3458,-.494,0;3.6587,-4.1535,0;2.3577,-4.8988,0;3.6704,-2.6542,0;1.0584,-4.1402,0;2.3721,-1.8937,0;.4316,-.2524,0;-2.6093,-.992,0;.4386,1.2564,0;-5.8921,2.9202,0;-5.2806,3.1926,0;-6.2694,1.4775,0;-6.3395,2.1427,0;-4.4056,3.0053,0;-3.9574,2.5094,0;-5.0152,.6712,0;-5.6699,.8103,0;-.0922,-3.1184,0;-.9554,-2.6136,0;-.7762,-3.2976,0;.2335,-1.5712,0;-1.3166,-1.7456,0;-.8665,2.0198,0;

Duplicates CHEMBL111827_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111827_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111827_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111827_s0_p7.sdf

Formula	C₂₀H₂₂FN₄
MW	337.42
InChIKey	ZZUYFGJTDRZRFQ-AWHWEUMSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.43
logP	4.0993
PSA	42.3
MR	103.632
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	165.65854
PM7_Total_Energy_ev	-3957.43208
PM7_Electronic_Energy_ev	-31073.55461
PM7_Dipole_Debye	3.40793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.772
PM7_LUMO_Energy_ev	-4.574
PM7_COSMO_Area_square_ang	359.36
PM7_COSMO_Volue_cubic_ang	407.43
PM7_Electron_Affinity_ev	4.574
PM7_Ionization_Energy_ev	11.772
PM7_Energy_Gap_ev	7.198
PM7_Global_Hardness_ev	3.599
PM7_Global_Softness_ev	0.27785495971103086
PM7_Chemical_Potential_ev	-8.173
PM7_Electronigativity_ev	8.173
PM7_Back_Donation_Energy_ev	-0.89975
PM7_Electrophilicity_ev	9.28006793553765
OPENEYE_Name	6-fluoro-~{N}-[(1~{R})-1-phenylethyl]-7-pyrrolidin-1-yl-1,8-naphthyridin-1-ium-4-amine
SMILES	c1ccc(cc1)C(C)Nc2cc[nH+]c3c2cc(c(n3)N4CCCC4)F
Canonical_SMILES	C[C@H](c1ccccc1)Nc1cc[nH+]c2c1cc(F)c(n2)N1CCCC1
InChI	1/C20H21FN4/c1-14(15-7-3-2-4-8-15)23-18-9-10-22-19-16(18)13-17(21)20(24-19)25-11-5-6-12-25/h2-4,7-10,13-14H,5-6,11-12H2,1H3,(H,22,23,24)/p+1/fC20H22FN4/h22-23H/q+1
InChI_3D	1S/C20H21FN4/c1-14(15-7-3-2-4-8-15)23-18-9-10-22-19-16(18)13-17(21)20(24-19)25-11-5-6-12-25/h2-4,7-10,13-14H,5-6,11-12H2,1H3,(H,22,23,24)/p+1/t14-/m1/s1
AuxInfo	1/1/N:19,1,2,3,15,16,4,5,6,8,17,18,7,20,10,9,12,11,13,14,25,21,24,22,23/E:(3,4)(5,6)(7,8)(11,12)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCN+NNNFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d9;d7;s9;s12;;s15;s15;s16;;s10s19;s8d13;s13d14;s14s17s18;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s24;s21;/rC:3.2271,-3.9011,0;2.3597,-4.3988,0;3.2356,-2.9011,0;1.492,-3.8914,0;2.3679,-2.3937,0;;-2.6098,-.492,0;.0043,1.0087,0;-1.7434,.0073,0;1.4917,-2.8862,0;-.8766,-.498,0;-3.4805,.0073,0;-1.7391,1.0162,0;-3.4805,1.0162,0;-5.4353,2.7171,0;-5.9348,1.849,0;-4.4574,2.508,0;-5.2653,1.1041,0;-.5238,-2.866,0;-.019,-2.0028,0;-.868,1.5198,0;-2.6098,1.5258,0;-4.348,1.5136,0;-.8822,-1.498,0;-4.3458,-.494,0;3.6587,-4.1535,0;2.3577,-4.8988,0;3.6704,-2.6542,0;1.0584,-4.1402,0;2.3721,-1.8937,0;.4316,-.2524,0;-2.6093,-.992,0;.4386,1.2564,0;-5.8921,2.9202,0;-5.2806,3.1926,0;-6.2694,1.4775,0;-6.3395,2.1427,0;-4.4056,3.0053,0;-3.9574,2.5094,0;-5.0152,.6712,0;-5.6699,.8103,0;-.0922,-3.1184,0;-.9554,-2.6136,0;-.7762,-3.2976,0;.2335,-1.5712,0;-1.3166,-1.7456,0;-.8665,2.0198,0;
Duplicates	CHEMBL111827_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111827_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111827_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111827_s0_p7.sdf