CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111279_s0_t1 (12272)

Formula C₂₄H₂₃FN₄S

MW 418.53

InChIKey LGTNIMDKAPAENR-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.88

logP 6.2562

PSA 68.04

MR 122.435

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.14466

PM7_Total_Energy_ev -4644.49767

PM7_Electronic_Energy_ev -39333.66626

PM7_Dipole_Debye 3.82471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.377

PM7_LUMO_Energy_ev -0.481

PM7_COSMO_Area_square_ang 428.96

PM7_COSMO_Volue_cubic_ang 500.39

PM7_Electron_Affinity_ev 0.481

PM7_Ionization_Energy_ev 8.377

PM7_Energy_Gap_ev 7.896

PM7_Global_Hardness_ev 3.948

PM7_Global_Softness_ev 0.25329280648429586

PM7_Chemical_Potential_ev -4.429

PM7_Electronigativity_ev 4.429

PM7_Back_Donation_Energy_ev -0.987

PM7_Electrophilicity_ev 2.4843010385005067

OPENEYE_Name 4-[5-(4-fluorophenyl)-1-methyl-2-methylsulfanyl-imidazol-4-yl]-~{N}-[(1~{R})-1-phenylethyl]pyridin-2-amine

SMILES c1ccc(cc1)C(C)Nc2cc(ccn2)c3c(n(c(n3)SC)C)c4ccc(cc4)F

Canonical_SMILES CSc1nc(c(n1C)c1ccc(cc1)F)c1ccnc(c1)N[C@@H](c1ccccc1)C

InChI 1/C24H23FN4S/c1-16(17-7-5-4-6-8-17)27-21-15-19(13-14-26-21)22-23(29(2)24(28-22)30-3)18-9-11-20(25)12-10-18/h4-16H,1-3H3,(H,26,27)/f/h27H

InChI_3D 1S/C24H23FN4S/c1-16(17-7-5-4-6-8-17)27-21-15-19(13-14-26-21)22-23(29(2)24(28-22)30-3)18-9-11-20(25)12-10-18/h4-16H,1-3H3,(H,26,27)/t16-/m1/s1

AuxInfo 1/1/N:21,22,23,1,2,3,6,7,4,5,8,9,10,12,11,24,15,13,14,16,17,20,18,19,29,25,28,26,27,30/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNNNNFSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;d10;s4d5;s10d11;d6s7;s8d9;s11;s13;;s14d18;;;;s15s21;s12d17;d19s20;s18s19s22;s17s24;s16;s19s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s28;/rC:6.149,3.3621,0;5.6489,2.4961,0;5.654,4.2311,0;2.6751,-.0661,0;3.2141,-1.7153,0;4.6437,2.4991,0;4.6488,4.2341,0;3.6305,.2461,0;4.1695,-1.403,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;2.4717,-1.0452,0;;4.1386,3.3681,0;4.3826,-.4207,0;.8675,1.5027,0;.8083,-1.5889,0;-.5008,-2.5426,0;0,-1,0;1.3886,3.3762,0;1.0938,-3.349,0;-.6818,-4.2652,0;2.3886,3.3732,0;0,2.0104,0;-.8094,-1.5897,0;.5037,-2.5416,0;2.3856,2.3732,0;5.3331,-.1101,0;-1.0885,-3.3516,0;6.649,3.3607,0;5.8982,2.0627,0;5.9059,4.663,0;2.3025,.2673,0;3.1102,-2.2044,0;4.3937,2.0661,0;4.4014,4.6685,0;3.7322,.7357,0;4.5407,-1.738,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3871,2.8762,0;.8886,3.3776,0;1.39,3.8762,0;.6901,-3.644,0;1.4975,-3.0539,0;1.3888,-3.7526,0;-1.1386,-4.4685,0;-.4784,-4.7219,0;-.225,-4.0618,0;2.39,3.8732,0;2.8179,2.1219,0;

Duplicates CHEMBL111279_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111279_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111279_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111279_s0_t1.sdf

Formula	C₂₄H₂₃FN₄S
MW	418.53
InChIKey	LGTNIMDKAPAENR-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.88
logP	6.2562
PSA	68.04
MR	122.435
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.14466
PM7_Total_Energy_ev	-4644.49767
PM7_Electronic_Energy_ev	-39333.66626
PM7_Dipole_Debye	3.82471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.377
PM7_LUMO_Energy_ev	-0.481
PM7_COSMO_Area_square_ang	428.96
PM7_COSMO_Volue_cubic_ang	500.39
PM7_Electron_Affinity_ev	0.481
PM7_Ionization_Energy_ev	8.377
PM7_Energy_Gap_ev	7.896
PM7_Global_Hardness_ev	3.948
PM7_Global_Softness_ev	0.25329280648429586
PM7_Chemical_Potential_ev	-4.429
PM7_Electronigativity_ev	4.429
PM7_Back_Donation_Energy_ev	-0.987
PM7_Electrophilicity_ev	2.4843010385005067
OPENEYE_Name	4-[5-(4-fluorophenyl)-1-methyl-2-methylsulfanyl-imidazol-4-yl]-~{N}-[(1~{R})-1-phenylethyl]pyridin-2-amine
SMILES	c1ccc(cc1)C(C)Nc2cc(ccn2)c3c(n(c(n3)SC)C)c4ccc(cc4)F
Canonical_SMILES	CSc1nc(c(n1C)c1ccc(cc1)F)c1ccnc(c1)N[C@@H](c1ccccc1)C
InChI	1/C24H23FN4S/c1-16(17-7-5-4-6-8-17)27-21-15-19(13-14-26-21)22-23(29(2)24(28-22)30-3)18-9-11-20(25)12-10-18/h4-16H,1-3H3,(H,26,27)/f/h27H
InChI_3D	1S/C24H23FN4S/c1-16(17-7-5-4-6-8-17)27-21-15-19(13-14-26-21)22-23(29(2)24(28-22)30-3)18-9-11-20(25)12-10-18/h4-16H,1-3H3,(H,26,27)/t16-/m1/s1
AuxInfo	1/1/N:21,22,23,1,2,3,6,7,4,5,8,9,10,12,11,24,15,13,14,16,17,20,18,19,29,25,28,26,27,30/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNNNNFSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;d10;s4d5;s10d11;d6s7;s8d9;s11;s13;;s14d18;;;;s15s21;s12d17;d19s20;s18s19s22;s17s24;s16;s19s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s28;/rC:6.149,3.3621,0;5.6489,2.4961,0;5.654,4.2311,0;2.6751,-.0661,0;3.2141,-1.7153,0;4.6437,2.4991,0;4.6488,4.2341,0;3.6305,.2461,0;4.1695,-1.403,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;2.4717,-1.0452,0;;4.1386,3.3681,0;4.3826,-.4207,0;.8675,1.5027,0;.8083,-1.5889,0;-.5008,-2.5426,0;0,-1,0;1.3886,3.3762,0;1.0938,-3.349,0;-.6818,-4.2652,0;2.3886,3.3732,0;0,2.0104,0;-.8094,-1.5897,0;.5037,-2.5416,0;2.3856,2.3732,0;5.3331,-.1101,0;-1.0885,-3.3516,0;6.649,3.3607,0;5.8982,2.0627,0;5.9059,4.663,0;2.3025,.2673,0;3.1102,-2.2044,0;4.3937,2.0661,0;4.4014,4.6685,0;3.7322,.7357,0;4.5407,-1.738,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3871,2.8762,0;.8886,3.3776,0;1.39,3.8762,0;.6901,-3.644,0;1.4975,-3.0539,0;1.3888,-3.7526,0;-1.1386,-4.4685,0;-.4784,-4.7219,0;-.225,-4.0618,0;2.39,3.8732,0;2.8179,2.1219,0;
Duplicates	CHEMBL111279_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111279_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111279_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111279_s0_t1.sdf