CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197697_p7 (2540599)

Formula C₂₁H₂₅FN₃O₂

MW 370.45

InChIKey LKLDBZGCNTWFJM-UZFAUXCDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.56

logP 3.3369

PSA 66.13

MR 108.198

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.63399

PM7_Total_Energy_ev -4524.10922

PM7_Electronic_Energy_ev -33327.87603

PM7_Dipole_Debye 24.19002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.921

PM7_LUMO_Energy_ev -4.258

PM7_COSMO_Area_square_ang 410.67

PM7_COSMO_Volue_cubic_ang 458.26

PM7_Electron_Affinity_ev 4.258

PM7_Ionization_Energy_ev 10.921

PM7_Energy_Gap_ev 6.663

PM7_Global_Hardness_ev 3.3315

PM7_Global_Softness_ev 0.30016509079993997

PM7_Chemical_Potential_ev -7.5895

PM7_Electronigativity_ev 7.5895

PM7_Back_Donation_Energy_ev -0.832875

PM7_Electrophilicity_ev 8.644831194657062

OPENEYE_Name ~{N}-[(~{E})-(4-fluorophenyl)methyleneamino]-4-[[4-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]benzamide

SMILES c1cc(ccc1C(=O)NN=Cc2ccc(cc2)F)C[NH+]3CCC(CC3)CO

Canonical_SMILES OC[C@@H]1CC[N@H+](CC1)Cc1ccc(cc1)C(=O)N/N=C/c1ccc(cc1)F

InChI 1/C21H24FN3O2/c22-20-7-3-16(4-8-20)13-23-24-21(27)19-5-1-17(2-6-19)14-25-11-9-18(15-26)10-12-25/h1-8,13,18,26H,9-12,14-15H2,(H,24,27)/p+1/fC21H25FN3O2/h24-25H/q+1

InChI_3D 1S/C21H24FN3O2/c22-20-7-3-16(4-8-20)13-23-24-21(27)19-5-1-17(2-6-19)14-25-11-9-18(15-26)10-12-25/h1-8,13,18,26H,9-12,14-15H2,(H,24,27)/p+1/b23-13+

AuxInfo 1/1/N:5,6,3,4,1,2,7,8,15,16,17,18,13,20,21,9,11,19,10,12,14,27,22,24,23,26,25/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s3d4;s1d2;s5d6;s7d8;s9;s10;;;s15;s16;s15s16;s11;s19;w13;s17s18s20;s14s22;d14;s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s24;s26;s23;/rC:-2.0831,5.8295,0;-3.41,4.7117,0;-7.9529,7.4158,0;-6.626,8.5336,0;-1.4355,5.0607,0;-2.7624,3.9429,0;-8.6005,8.1845,0;-7.2736,9.3024,0;-6.9689,7.5942,0;-3.0671,5.6511,0;-1.7718,4.1135,0;-8.2642,9.1317,0;-6.3246,6.8294,0;-3.7114,6.4158,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;1.1236,-1.3417,0;-5.3401,7.005,0;0,2.0104,0;-4.6959,6.2402,0;-3.3712,7.3562,0;1.7656,-2.1083,0;-8.9085,9.8965,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-8.1223,6.9453,0;-6.1336,8.6207,0;-.9435,5.15,0;-2.9338,3.4732,0;-9.0925,8.0953,0;-7.1022,9.7721,0;-6.4947,6.3593,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.7451,3.6709,0;-1.5099,3.0266,0;1.5069,-1.0206,0;.7402,-1.6627,0;-4.8659,5.7701,0;2.2581,-2.022,0;.3221,2.3928,0;

Duplicates CHEMBL5197697_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197697_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197697_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197697_p7.sdf

Formula	C₂₁H₂₅FN₃O₂
MW	370.45
InChIKey	LKLDBZGCNTWFJM-UZFAUXCDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.56
logP	3.3369
PSA	66.13
MR	108.198
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.63399
PM7_Total_Energy_ev	-4524.10922
PM7_Electronic_Energy_ev	-33327.87603
PM7_Dipole_Debye	24.19002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.921
PM7_LUMO_Energy_ev	-4.258
PM7_COSMO_Area_square_ang	410.67
PM7_COSMO_Volue_cubic_ang	458.26
PM7_Electron_Affinity_ev	4.258
PM7_Ionization_Energy_ev	10.921
PM7_Energy_Gap_ev	6.663
PM7_Global_Hardness_ev	3.3315
PM7_Global_Softness_ev	0.30016509079993997
PM7_Chemical_Potential_ev	-7.5895
PM7_Electronigativity_ev	7.5895
PM7_Back_Donation_Energy_ev	-0.832875
PM7_Electrophilicity_ev	8.644831194657062
OPENEYE_Name	~{N}-[(~{E})-(4-fluorophenyl)methyleneamino]-4-[[4-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]benzamide
SMILES	c1cc(ccc1C(=O)NN=Cc2ccc(cc2)F)C[NH+]3CCC(CC3)CO
Canonical_SMILES	OC[C@@H]1CC[N@H+](CC1)Cc1ccc(cc1)C(=O)N/N=C/c1ccc(cc1)F
InChI	1/C21H24FN3O2/c22-20-7-3-16(4-8-20)13-23-24-21(27)19-5-1-17(2-6-19)14-25-11-9-18(15-26)10-12-25/h1-8,13,18,26H,9-12,14-15H2,(H,24,27)/p+1/fC21H25FN3O2/h24-25H/q+1
InChI_3D	1S/C21H24FN3O2/c22-20-7-3-16(4-8-20)13-23-24-21(27)19-5-1-17(2-6-19)14-25-11-9-18(15-26)10-12-25/h1-8,13,18,26H,9-12,14-15H2,(H,24,27)/p+1/b23-13+
AuxInfo	1/1/N:5,6,3,4,1,2,7,8,15,16,17,18,13,20,21,9,11,19,10,12,14,27,22,24,23,26,25/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s3d4;s1d2;s5d6;s7d8;s9;s10;;;s15;s16;s15s16;s11;s19;w13;s17s18s20;s14s22;d14;s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s24;s26;s23;/rC:-2.0831,5.8295,0;-3.41,4.7117,0;-7.9529,7.4158,0;-6.626,8.5336,0;-1.4355,5.0607,0;-2.7624,3.9429,0;-8.6005,8.1845,0;-7.2736,9.3024,0;-6.9689,7.5942,0;-3.0671,5.6511,0;-1.7718,4.1135,0;-8.2642,9.1317,0;-6.3246,6.8294,0;-3.7114,6.4158,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;1.1236,-1.3417,0;-5.3401,7.005,0;0,2.0104,0;-4.6959,6.2402,0;-3.3712,7.3562,0;1.7656,-2.1083,0;-8.9085,9.8965,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-8.1223,6.9453,0;-6.1336,8.6207,0;-.9435,5.15,0;-2.9338,3.4732,0;-9.0925,8.0953,0;-7.1022,9.7721,0;-6.4947,6.3593,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.7451,3.6709,0;-1.5099,3.0266,0;1.5069,-1.0206,0;.7402,-1.6627,0;-4.8659,5.7701,0;2.2581,-2.022,0;.3221,2.3928,0;
Duplicates	CHEMBL5197697_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197697_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197697_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197697_p7.sdf