CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111422_t1 (12438)

Formula C₂₉H₂₅FN₄OS

MW 496.6

InChIKey ATDCPRWAKIBWOH-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.74

logP 7.2638

PSA 88.13

MR 143.705

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.06491

PM7_Total_Energy_ev -5580.34572

PM7_Electronic_Energy_ev -48297.54497

PM7_Dipole_Debye 3.94025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.275

PM7_LUMO_Energy_ev -0.67

PM7_COSMO_Area_square_ang 512.61

PM7_COSMO_Volue_cubic_ang 590.76

PM7_Electron_Affinity_ev 0.67

PM7_Ionization_Energy_ev 8.275

PM7_Energy_Gap_ev 7.605

PM7_Global_Hardness_ev 3.8025

PM7_Global_Softness_ev 0.26298487836949375

PM7_Chemical_Potential_ev -4.4725

PM7_Electronigativity_ev 4.4725

PM7_Back_Donation_Energy_ev -0.950625

PM7_Electrophilicity_ev 2.6302769559500327

OPENEYE_Name 4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1~{H}-imidazol-4-yl]-~{N}-[(4-methoxyphenyl)methyl]pyridin-2-amine

SMILES c1ccc(cc1)CSc2[nH]c(c(n2)c3ccnc(c3)NCc4ccc(cc4)OC)c5ccc(cc5)F

Canonical_SMILES COc1ccc(cc1)CNc1nccc(c1)c1nc([nH]c1c1ccc(cc1)F)SCc1ccccc1

InChI 1/C29H25FN4OS/c1-35-25-13-7-20(8-14-25)18-32-26-17-23(15-16-31-26)28-27(22-9-11-24(30)12-10-22)33-29(34-28)36-19-21-5-3-2-4-6-21/h2-17H,18-19H2,1H3,(H,31,32)(H,33,34)/f/h32-33H

InChI_3D 1S/C29H25FN4OS/c1-35-25-13-7-20(8-14-25)18-32-26-17-23(15-16-31-26)28-27(22-9-11-24(30)12-10-22)33-29(34-28)36-19-21-5-3-2-4-6-21/h2-17H,18-19H2,1H3,(H,31,32)(H,33,34)

AuxInfo 1/1/N:27,1,2,3,6,7,8,9,4,5,12,13,10,11,14,16,15,28,29,19,20,17,18,22,21,25,23,24,26,35,30,33,31,32,34,36/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;;d8;s9;d4;s5;;;d14;s4d5;s14d15;s8d9;d6s7;s10d11;s12d13;s17;s18d23;s15;;;s19;s20;s16d25;s23s26;s24d26;s25s28;s21s27;s22;s26s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s27;s28;s28;s29;s29;s31;s33;/rC:.5426,-7.0153,0;-.4522,-6.9136,0;1.1328,-6.208,0;2.6751,-.0661,0;3.2141,-1.7153,0;-.8611,-5.9953,0;.7239,-5.2897,0;2.6099,4.4951,0;.8749,4.5002,0;2.6128,5.5003,0;.8778,5.5054,0;3.6305,.2461,0;4.1695,-1.403,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;2.4717,-1.0452,0;;1.7409,4.0001,0;-.2751,-5.1787,0;1.7468,6.0105,0;4.3826,-.4207,0;.8083,-1.5889,0;0,-1,0;.8675,1.5027,0;-.5008,-2.5426,0;.8852,7.5131,0;1.7379,3.0001,0;-.6818,-4.2652,0;0,2.0104,0;.5037,-2.5416,0;-.8094,-1.5897,0;1.735,2.0001,0;1.7498,7.0105,0;5.3331,-.1101,0;-1.0885,-3.3516,0;.746,-7.4721,0;-.7455,-7.3186,0;1.63,-6.2609,0;2.3025,.2673,0;3.1102,-2.2044,0;-1.3585,-5.9446,0;1.019,-4.886,0;3.0418,4.2432,0;.4415,4.2508,0;3.0473,5.7477,0;.4448,5.7554,0;3.7322,.7357,0;4.5407,-1.738,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;.634,7.0808,0;1.1365,7.9453,0;.453,7.7644,0;2.2379,2.9987,0;1.2379,3.0016,0;-1.1386,-4.4685,0;-.225,-4.0618,0;.7987,-2.9453,0;2.1673,1.7489,0;

Duplicates CHEMBL111422_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111422_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111422_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111422_t1.sdf

Formula	C₂₉H₂₅FN₄OS
MW	496.6
InChIKey	ATDCPRWAKIBWOH-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.74
logP	7.2638
PSA	88.13
MR	143.705
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.06491
PM7_Total_Energy_ev	-5580.34572
PM7_Electronic_Energy_ev	-48297.54497
PM7_Dipole_Debye	3.94025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.275
PM7_LUMO_Energy_ev	-0.67
PM7_COSMO_Area_square_ang	512.61
PM7_COSMO_Volue_cubic_ang	590.76
PM7_Electron_Affinity_ev	0.67
PM7_Ionization_Energy_ev	8.275
PM7_Energy_Gap_ev	7.605
PM7_Global_Hardness_ev	3.8025
PM7_Global_Softness_ev	0.26298487836949375
PM7_Chemical_Potential_ev	-4.4725
PM7_Electronigativity_ev	4.4725
PM7_Back_Donation_Energy_ev	-0.950625
PM7_Electrophilicity_ev	2.6302769559500327
OPENEYE_Name	4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1~{H}-imidazol-4-yl]-~{N}-[(4-methoxyphenyl)methyl]pyridin-2-amine
SMILES	c1ccc(cc1)CSc2[nH]c(c(n2)c3ccnc(c3)NCc4ccc(cc4)OC)c5ccc(cc5)F
Canonical_SMILES	COc1ccc(cc1)CNc1nccc(c1)c1nc([nH]c1c1ccc(cc1)F)SCc1ccccc1
InChI	1/C29H25FN4OS/c1-35-25-13-7-20(8-14-25)18-32-26-17-23(15-16-31-26)28-27(22-9-11-24(30)12-10-22)33-29(34-28)36-19-21-5-3-2-4-6-21/h2-17H,18-19H2,1H3,(H,31,32)(H,33,34)/f/h32-33H
InChI_3D	1S/C29H25FN4OS/c1-35-25-13-7-20(8-14-25)18-32-26-17-23(15-16-31-26)28-27(22-9-11-24(30)12-10-22)33-29(34-28)36-19-21-5-3-2-4-6-21/h2-17H,18-19H2,1H3,(H,31,32)(H,33,34)
AuxInfo	1/1/N:27,1,2,3,6,7,8,9,4,5,12,13,10,11,14,16,15,28,29,19,20,17,18,22,21,25,23,24,26,35,30,33,31,32,34,36/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;;d8;s9;d4;s5;;;d14;s4d5;s14d15;s8d9;d6s7;s10d11;s12d13;s17;s18d23;s15;;;s19;s20;s16d25;s23s26;s24d26;s25s28;s21s27;s22;s26s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s27;s28;s28;s29;s29;s31;s33;/rC:.5426,-7.0153,0;-.4522,-6.9136,0;1.1328,-6.208,0;2.6751,-.0661,0;3.2141,-1.7153,0;-.8611,-5.9953,0;.7239,-5.2897,0;2.6099,4.4951,0;.8749,4.5002,0;2.6128,5.5003,0;.8778,5.5054,0;3.6305,.2461,0;4.1695,-1.403,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;2.4717,-1.0452,0;;1.7409,4.0001,0;-.2751,-5.1787,0;1.7468,6.0105,0;4.3826,-.4207,0;.8083,-1.5889,0;0,-1,0;.8675,1.5027,0;-.5008,-2.5426,0;.8852,7.5131,0;1.7379,3.0001,0;-.6818,-4.2652,0;0,2.0104,0;.5037,-2.5416,0;-.8094,-1.5897,0;1.735,2.0001,0;1.7498,7.0105,0;5.3331,-.1101,0;-1.0885,-3.3516,0;.746,-7.4721,0;-.7455,-7.3186,0;1.63,-6.2609,0;2.3025,.2673,0;3.1102,-2.2044,0;-1.3585,-5.9446,0;1.019,-4.886,0;3.0418,4.2432,0;.4415,4.2508,0;3.0473,5.7477,0;.4448,5.7554,0;3.7322,.7357,0;4.5407,-1.738,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;.634,7.0808,0;1.1365,7.9453,0;.453,7.7644,0;2.2379,2.9987,0;1.2379,3.0016,0;-1.1386,-4.4685,0;-.225,-4.0618,0;.7987,-2.9453,0;2.1673,1.7489,0;
Duplicates	CHEMBL111422_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111422_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111422_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111422_t1.sdf