CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183383_p0 (98194)

Formula C₂₀H₂₁FN₄

MW 336.41

InChIKey SRWILTVPDQCSNV-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 3.5409

PSA 35.16

MR 104.729

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.96392

PM7_Total_Energy_ev -3948.96632

PM7_Electronic_Energy_ev -29472.77798

PM7_Dipole_Debye 2.45991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.309

PM7_LUMO_Energy_ev -0.361

PM7_COSMO_Area_square_ang 367.69

PM7_COSMO_Volue_cubic_ang 408.24

PM7_Electron_Affinity_ev 0.361

PM7_Ionization_Energy_ev 8.309

PM7_Energy_Gap_ev 7.948

PM7_Global_Hardness_ev 3.974

PM7_Global_Softness_ev 0.25163563160543534

PM7_Chemical_Potential_ev -4.335

PM7_Electronigativity_ev 4.335

PM7_Back_Donation_Energy_ev -0.9935

PM7_Electrophilicity_ev 2.364396703573226

OPENEYE_Name 1-(4-fluorophenyl)-4-[(2-phenyl-1~{H}-imidazol-5-yl)methyl]piperazine

SMILES c1ccc(cc1)c2ncc([nH]2)CN3CCN(CC3)c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)N1CCN(CC1)Cc1cnc([nH]1)c1ccccc1

InChI 1/C20H21FN4/c21-17-6-8-19(9-7-17)25-12-10-24(11-13-25)15-18-14-22-20(23-18)16-4-2-1-3-5-16/h1-9,14H,10-13,15H2,(H,22,23)/f/h23H

InChI_3D 1S/C20H21FN4/c21-17-6-8-19(9-7-17)25-12-10-24(11-13-25)15-18-14-22-20(23-18)16-4-2-1-3-5-16/h1-9,14H,10-13,15H2,(H,22,23)

AuxInfo 1/1/N:1,2,3,4,5,8,9,6,7,18,19,16,17,10,20,11,13,14,12,15,25,21,22,24,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;s8d9;d10;s11;;;s16;s17;s14;s10d15;s14s15;s12s16s17;s18s19s20;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:-1.3978,7.4916,0;-.4034,7.5973,0;-1.8087,6.5799,0;.1861,6.7831,0;-1.2193,5.7657,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;1.6782,4.0979,0;-.2189,5.8631,0;.8674,-1.4976,0;.8674,-3.508,0;.8674,3.5126,0;.3675,5.0531,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;1.3691,5.0504,0;.0564,4.0981,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.508,0;-1.691,7.8966,0;-.1999,8.0541,0;-2.3062,6.5292,0;.6833,6.836,0;-1.4248,5.3099,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4338,-3.249,0;2.1535,3.9426,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,2.5126,0;.3674,2.5126,0;-.419,3.943,0;

Duplicates ChEBI183383_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183383_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183383_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183383_p0.sdf

Formula	C₂₀H₂₁FN₄
MW	336.41
InChIKey	SRWILTVPDQCSNV-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	3.5409
PSA	35.16
MR	104.729
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.96392
PM7_Total_Energy_ev	-3948.96632
PM7_Electronic_Energy_ev	-29472.77798
PM7_Dipole_Debye	2.45991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.309
PM7_LUMO_Energy_ev	-0.361
PM7_COSMO_Area_square_ang	367.69
PM7_COSMO_Volue_cubic_ang	408.24
PM7_Electron_Affinity_ev	0.361
PM7_Ionization_Energy_ev	8.309
PM7_Energy_Gap_ev	7.948
PM7_Global_Hardness_ev	3.974
PM7_Global_Softness_ev	0.25163563160543534
PM7_Chemical_Potential_ev	-4.335
PM7_Electronigativity_ev	4.335
PM7_Back_Donation_Energy_ev	-0.9935
PM7_Electrophilicity_ev	2.364396703573226
OPENEYE_Name	1-(4-fluorophenyl)-4-[(2-phenyl-1~{H}-imidazol-5-yl)methyl]piperazine
SMILES	c1ccc(cc1)c2ncc([nH]2)CN3CCN(CC3)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)N1CCN(CC1)Cc1cnc([nH]1)c1ccccc1
InChI	1/C20H21FN4/c21-17-6-8-19(9-7-17)25-12-10-24(11-13-25)15-18-14-22-20(23-18)16-4-2-1-3-5-16/h1-9,14H,10-13,15H2,(H,22,23)/f/h23H
InChI_3D	1S/C20H21FN4/c21-17-6-8-19(9-7-17)25-12-10-24(11-13-25)15-18-14-22-20(23-18)16-4-2-1-3-5-16/h1-9,14H,10-13,15H2,(H,22,23)
AuxInfo	1/1/N:1,2,3,4,5,8,9,6,7,18,19,16,17,10,20,11,13,14,12,15,25,21,22,24,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;s8d9;d10;s11;;;s16;s17;s14;s10d15;s14s15;s12s16s17;s18s19s20;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:-1.3978,7.4916,0;-.4034,7.5973,0;-1.8087,6.5799,0;.1861,6.7831,0;-1.2193,5.7657,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;1.6782,4.0979,0;-.2189,5.8631,0;.8674,-1.4976,0;.8674,-3.508,0;.8674,3.5126,0;.3675,5.0531,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;1.3691,5.0504,0;.0564,4.0981,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.508,0;-1.691,7.8966,0;-.1999,8.0541,0;-2.3062,6.5292,0;.6833,6.836,0;-1.4248,5.3099,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4338,-3.249,0;2.1535,3.9426,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,2.5126,0;.3674,2.5126,0;-.419,3.943,0;
Duplicates	ChEBI183383_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183383_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183383_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183383_p0.sdf