CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111644 (12700)

Formula C₂₈H₂₃FN₄S

MW 466.58

InChIKey PIVXVZXCGYSMHO-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.88

logP 7.2552

PSA 78.9

MR 137.213

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.23583

PM7_Total_Energy_ev -5135.41137

PM7_Electronic_Energy_ev -43871.46519

PM7_Dipole_Debye 3.61046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.317

PM7_LUMO_Energy_ev -0.677

PM7_COSMO_Area_square_ang 483.74

PM7_COSMO_Volue_cubic_ang 557.8

PM7_Electron_Affinity_ev 0.677

PM7_Ionization_Energy_ev 8.317

PM7_Energy_Gap_ev 7.64

PM7_Global_Hardness_ev 3.82

PM7_Global_Softness_ev 0.2617801047120419

PM7_Chemical_Potential_ev -4.497

PM7_Electronigativity_ev 4.497

PM7_Back_Donation_Energy_ev -0.955

PM7_Electrophilicity_ev 2.6469907068062826

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

SMILES c1ccc(cc1)CNc2cc(ccn2)c3c([nH]c(n3)SCc4ccccc4)c5ccc(cc5)F

Canonical_SMILES Fc1ccc(cc1)c1[nH]c(nc1c1ccnc(c1)NCc1ccccc1)SCc1ccccc1

InChI 1/C28H23FN4S/c29-24-13-11-22(12-14-24)26-27(33-28(32-26)34-19-21-9-5-2-6-10-21)23-15-16-30-25(17-23)31-18-20-7-3-1-4-8-20/h1-17H,18-19H2,(H,30,31)(H,32,33)/f/h31-32H

InChI_3D 1S/C28H23FN4S/c29-24-13-11-22(12-14-24)26-27(33-28(32-26)34-19-21-9-5-2-6-10-21)23-15-16-30-25(17-23)31-18-20-7-3-1-4-8-20/h1-17H,18-19H2,(H,30,31)(H,32,33)

AuxInfo 1/1/N:1,2,3,4,5,6,9,10,11,12,7,8,13,14,15,17,16,27,28,20,21,18,19,22,25,24,23,26,33,29,32,31,30,34/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNFSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;;;d15;s7d8;s15d16;d9s10;d11s12;s13d14;s19;s18d23;s16;;s20;s21;s17d25;s23d26;s24s26;s25s27;s22;s26s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s27;s27;s28;s28;s31;s32;/rC:1.7468,6.0105,0;.5426,-7.0153,0;2.6129,5.5105,0;.8779,5.5156,0;-.4522,-6.9136,0;1.1328,-6.208,0;2.6751,-.0661,0;3.2141,-1.7153,0;2.6099,4.5053,0;.8749,4.5104,0;-.8611,-5.9953,0;.7239,-5.2897,0;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;4.3826,-.4207,0;0,-1,0;.8083,-1.5889,0;.8675,1.5027,0;-.5008,-2.5426,0;1.7379,3.0001,0;-.6818,-4.2652,0;0,2.0104,0;-.8094,-1.5897,0;.5037,-2.5416,0;1.735,2.0001,0;5.3331,-.1101,0;-1.0885,-3.3516,0;1.7483,6.5105,0;.746,-7.4721,0;3.0462,5.7598,0;.446,5.7675,0;-.7455,-7.3186,0;1.63,-6.2609,0;2.3025,.2673,0;3.1102,-2.2044,0;3.0429,4.2553,0;.4404,4.263,0;-1.3585,-5.9446,0;1.019,-4.886,0;3.7322,.7357,0;4.5407,-1.738,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;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 CHEMBL111644

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111644.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111644.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111644.sdf

Formula	C₂₈H₂₃FN₄S
MW	466.58
InChIKey	PIVXVZXCGYSMHO-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.88
logP	7.2552
PSA	78.9
MR	137.213
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.23583
PM7_Total_Energy_ev	-5135.41137
PM7_Electronic_Energy_ev	-43871.46519
PM7_Dipole_Debye	3.61046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.317
PM7_LUMO_Energy_ev	-0.677
PM7_COSMO_Area_square_ang	483.74
PM7_COSMO_Volue_cubic_ang	557.8
PM7_Electron_Affinity_ev	0.677
PM7_Ionization_Energy_ev	8.317
PM7_Energy_Gap_ev	7.64
PM7_Global_Hardness_ev	3.82
PM7_Global_Softness_ev	0.2617801047120419
PM7_Chemical_Potential_ev	-4.497
PM7_Electronigativity_ev	4.497
PM7_Back_Donation_Energy_ev	-0.955
PM7_Electrophilicity_ev	2.6469907068062826
OPENEYE_Name	~{N}-benzyl-4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1~{H}-imidazol-4-yl]pyridin-2-amine
SMILES	c1ccc(cc1)CNc2cc(ccn2)c3c([nH]c(n3)SCc4ccccc4)c5ccc(cc5)F
Canonical_SMILES	Fc1ccc(cc1)c1[nH]c(nc1c1ccnc(c1)NCc1ccccc1)SCc1ccccc1
InChI	1/C28H23FN4S/c29-24-13-11-22(12-14-24)26-27(33-28(32-26)34-19-21-9-5-2-6-10-21)23-15-16-30-25(17-23)31-18-20-7-3-1-4-8-20/h1-17H,18-19H2,(H,30,31)(H,32,33)/f/h31-32H
InChI_3D	1S/C28H23FN4S/c29-24-13-11-22(12-14-24)26-27(33-28(32-26)34-19-21-9-5-2-6-10-21)23-15-16-30-25(17-23)31-18-20-7-3-1-4-8-20/h1-17H,18-19H2,(H,30,31)(H,32,33)
AuxInfo	1/1/N:1,2,3,4,5,6,9,10,11,12,7,8,13,14,15,17,16,27,28,20,21,18,19,22,25,24,23,26,33,29,32,31,30,34/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNFSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;;;d15;s7d8;s15d16;d9s10;d11s12;s13d14;s19;s18d23;s16;;s20;s21;s17d25;s23d26;s24s26;s25s27;s22;s26s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s27;s27;s28;s28;s31;s32;/rC:1.7468,6.0105,0;.5426,-7.0153,0;2.6129,5.5105,0;.8779,5.5156,0;-.4522,-6.9136,0;1.1328,-6.208,0;2.6751,-.0661,0;3.2141,-1.7153,0;2.6099,4.5053,0;.8749,4.5104,0;-.8611,-5.9953,0;.7239,-5.2897,0;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;4.3826,-.4207,0;0,-1,0;.8083,-1.5889,0;.8675,1.5027,0;-.5008,-2.5426,0;1.7379,3.0001,0;-.6818,-4.2652,0;0,2.0104,0;-.8094,-1.5897,0;.5037,-2.5416,0;1.735,2.0001,0;5.3331,-.1101,0;-1.0885,-3.3516,0;1.7483,6.5105,0;.746,-7.4721,0;3.0462,5.7598,0;.446,5.7675,0;-.7455,-7.3186,0;1.63,-6.2609,0;2.3025,.2673,0;3.1102,-2.2044,0;3.0429,4.2553,0;.4404,4.263,0;-1.3585,-5.9446,0;1.019,-4.886,0;3.7322,.7357,0;4.5407,-1.738,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;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	CHEMBL111644
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111644.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111644.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111644.sdf