CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110263_t1 (11091)

Formula C₂₃H₂₁FN₄S

MW 404.51

InChIKey GVGLHMXYNVASQP-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

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 5.49

logP 5.9932

PSA 78.9

MR 117.692

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.18096

PM7_Total_Energy_ev -4494.84223

PM7_Electronic_Energy_ev -36412.98684

PM7_Dipole_Debye 3.38335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.263

PM7_LUMO_Energy_ev -0.643

PM7_COSMO_Area_square_ang 421.57

PM7_COSMO_Volue_cubic_ang 477.21

PM7_Electron_Affinity_ev 0.643

PM7_Ionization_Energy_ev 8.263

PM7_Energy_Gap_ev 7.62

PM7_Global_Hardness_ev 3.81

PM7_Global_Softness_ev 0.26246719160104987

PM7_Chemical_Potential_ev -4.453

PM7_Electronigativity_ev 4.453

PM7_Back_Donation_Energy_ev -0.9525

PM7_Electrophilicity_ev 2.602258398950131

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

SMILES c1cc(ccc1c2c(nc([nH]2)SC)c3ccnc(c3)NCc4ccc(cc4)C)F

Canonical_SMILES CSc1[nH]c(c(n1)c1ccnc(c1)NCc1ccc(cc1)C)c1ccc(cc1)F

InChI 1/C23H21FN4S/c1-15-3-5-16(6-4-15)14-26-20-13-18(11-12-25-20)22-21(27-23(28-22)29-2)17-7-9-19(24)10-8-17/h3-13H,14H2,1-2H3,(H,25,26)(H,27,28)/f/h26-27H

InChI_3D 1S/C23H21FN4S/c1-15-3-5-16(6-4-15)14-26-20-13-18(11-12-25-20)22-21(27-23(28-22)29-2)17-7-9-19(24)10-8-17/h3-13H,14H2,1-2H3,(H,25,26)(H,27,28)

AuxInfo 1/1/N:21,22,3,4,5,6,1,2,7,8,9,11,10,23,14,15,12,13,16,19,17,18,20,28,24,27,25,26,29/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNFSHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;;d9;s1d2;s9d10;s3d4;s5d6;s7d8;s12;s13d17;s10;;s14;;s15;s11d19;s17s20;s18d20;s19s23;s16;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s25;s27;/rC:-2.6751,-.0661,0;-3.2141,-1.7153,0;4.3361,-.5153,0;5.208,.9847,0;3.4671,-.0101,0;4.339,1.4899,0;-3.6305,.2461,0;-4.1695,-1.403,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-2.4717,-1.0452,0;;5.2022,-.0153,0;3.4641,.995,0;-4.3826,-.4207,0;-.8083,-1.5889,0;0,-1,0;.8675,1.5027,0;.5008,-2.5426,0;6.0667,-.5178,0;.6818,-4.2652,0;2.5995,1.4976,0;0,2.0104,0;-.5037,-2.5416,0;.8094,-1.5897,0;1.735,2.0001,0;-5.3331,-.1101,0;1.0885,-3.3516,0;-2.3025,.2673,0;-3.1102,-2.2044,0;4.3353,-1.0153,0;5.6421,1.2328,0;3.034,-.2601,0;4.3419,1.9899,0;-3.7322,.7357,0;-4.5407,-1.738,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;6.318,-.0856,0;5.8154,-.9501,0;6.499,-.7691,0;.225,-4.0618,0;.4784,-4.7219,0;1.1386,-4.4685,0;2.3483,1.0653,0;2.8508,1.9299,0;-.7987,-2.9453,0;1.7365,2.5001,0;

Duplicates CHEMBL110263_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110263_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110263_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110263_t1.sdf

Formula	C₂₃H₂₁FN₄S
MW	404.51
InChIKey	GVGLHMXYNVASQP-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
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	5.49
logP	5.9932
PSA	78.9
MR	117.692
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.18096
PM7_Total_Energy_ev	-4494.84223
PM7_Electronic_Energy_ev	-36412.98684
PM7_Dipole_Debye	3.38335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.263
PM7_LUMO_Energy_ev	-0.643
PM7_COSMO_Area_square_ang	421.57
PM7_COSMO_Volue_cubic_ang	477.21
PM7_Electron_Affinity_ev	0.643
PM7_Ionization_Energy_ev	8.263
PM7_Energy_Gap_ev	7.62
PM7_Global_Hardness_ev	3.81
PM7_Global_Softness_ev	0.26246719160104987
PM7_Chemical_Potential_ev	-4.453
PM7_Electronigativity_ev	4.453
PM7_Back_Donation_Energy_ev	-0.9525
PM7_Electrophilicity_ev	2.602258398950131
OPENEYE_Name	4-[5-(4-fluorophenyl)-2-methylsulfanyl-1~{H}-imidazol-4-yl]-~{N}-(p-tolylmethyl)pyridin-2-amine
SMILES	c1cc(ccc1c2c(nc([nH]2)SC)c3ccnc(c3)NCc4ccc(cc4)C)F
Canonical_SMILES	CSc1[nH]c(c(n1)c1ccnc(c1)NCc1ccc(cc1)C)c1ccc(cc1)F
InChI	1/C23H21FN4S/c1-15-3-5-16(6-4-15)14-26-20-13-18(11-12-25-20)22-21(27-23(28-22)29-2)17-7-9-19(24)10-8-17/h3-13H,14H2,1-2H3,(H,25,26)(H,27,28)/f/h26-27H
InChI_3D	1S/C23H21FN4S/c1-15-3-5-16(6-4-15)14-26-20-13-18(11-12-25-20)22-21(27-23(28-22)29-2)17-7-9-19(24)10-8-17/h3-13H,14H2,1-2H3,(H,25,26)(H,27,28)
AuxInfo	1/1/N:21,22,3,4,5,6,1,2,7,8,9,11,10,23,14,15,12,13,16,19,17,18,20,28,24,27,25,26,29/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNNFSHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;;d9;s1d2;s9d10;s3d4;s5d6;s7d8;s12;s13d17;s10;;s14;;s15;s11d19;s17s20;s18d20;s19s23;s16;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s25;s27;/rC:-2.6751,-.0661,0;-3.2141,-1.7153,0;4.3361,-.5153,0;5.208,.9847,0;3.4671,-.0101,0;4.339,1.4899,0;-3.6305,.2461,0;-4.1695,-1.403,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-2.4717,-1.0452,0;;5.2022,-.0153,0;3.4641,.995,0;-4.3826,-.4207,0;-.8083,-1.5889,0;0,-1,0;.8675,1.5027,0;.5008,-2.5426,0;6.0667,-.5178,0;.6818,-4.2652,0;2.5995,1.4976,0;0,2.0104,0;-.5037,-2.5416,0;.8094,-1.5897,0;1.735,2.0001,0;-5.3331,-.1101,0;1.0885,-3.3516,0;-2.3025,.2673,0;-3.1102,-2.2044,0;4.3353,-1.0153,0;5.6421,1.2328,0;3.034,-.2601,0;4.3419,1.9899,0;-3.7322,.7357,0;-4.5407,-1.738,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;6.318,-.0856,0;5.8154,-.9501,0;6.499,-.7691,0;.225,-4.0618,0;.4784,-4.7219,0;1.1386,-4.4685,0;2.3483,1.0653,0;2.8508,1.9299,0;-.7987,-2.9453,0;1.7365,2.5001,0;
Duplicates	CHEMBL110263_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110263_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110263_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110263_t1.sdf