CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107180_t0 (7638)

Formula C₂₅H₂₁FN₂O₂S

MW 432.51

InChIKey CVFAKKRGDBITIT-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.34

logP 5.6027

PSA 88.38

MR 122.182

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.77078

PM7_Total_Energy_ev -4958.85531

PM7_Electronic_Energy_ev -44069.5266

PM7_Dipole_Debye 2.88432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.593

PM7_LUMO_Energy_ev -0.714

PM7_COSMO_Area_square_ang 381.7

PM7_COSMO_Volue_cubic_ang 517.08

PM7_Electron_Affinity_ev 0.714

PM7_Ionization_Energy_ev 8.593

PM7_Energy_Gap_ev 7.879

PM7_Global_Hardness_ev 3.9395

PM7_Global_Softness_ev 0.2538393197106232

PM7_Chemical_Potential_ev -4.6535

PM7_Electronigativity_ev 4.6535

PM7_Back_Donation_Energy_ev -0.984875

PM7_Electrophilicity_ev 2.7484531349155983

OPENEYE_Name 2-[5-ethyl-4-hydroxy-6-(1-naphthylmethyl)pyrimidin-2-yl]sulfanyl-1-(4-fluorophenyl)ethanone

SMILES c1ccc2c(c1)cccc2Cc3c(c(nc(n3)SCC(=O)c4ccc(cc4)F)O)CC

Canonical_SMILES CCc1c(O)nc(nc1Cc1cccc2c1cccc2)SCC(=O)c1ccc(cc1)F

InChI 1/C25H21FN2O2S/c1-2-20-22(14-18-8-5-7-16-6-3-4-9-21(16)18)27-25(28-24(20)30)31-15-23(29)17-10-12-19(26)13-11-17/h3-13H,2,14-15H2,1H3,(H,27,28,30)/f/h30H

InChI_3D 1S/C25H21FN2O2S/c1-2-20-22(14-18-8-5-7-16-6-3-4-9-21(16)18)27-25(28-24(20)30)31-15-23(29)17-10-12-19(26)13-11-17/h3-13H,2,14-15H2,1H3,(H,27,28,30)

AuxInfo 1/1/N:22,24,1,2,3,4,6,9,5,7,8,10,11,23,25,12,14,15,17,16,13,18,21,19,20,30,26,27,28,29,31/E:(10,11)(12,13)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d7;s8;d4s6;d5s12;s7d8;d9s13;;s10d11;d16;s16;;s14;;s15s18;s16s22;s21;s18d20;d19s20;d21;s19;s17;s20s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s24;s24;s25;s25;s29;/rC:-1.7448,5.009,0;-.8737,4.5063,0;-3.4796,1.9983,0;-2.6097,4.5061,0;-.8677,3.5008,0;-3.4783,3.0031,0;3.4755,5.0001,0;4.3387,3.4951,0;-2.6079,1.4967,0;4.3475,5.5002,0;5.2106,3.9951,0;-2.613,3.5044,0;-1.7413,3.0029,0;3.4755,4.0001,0;-1.7349,2.0001,0;;5.2195,5.0002,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.608,3.5026,0;-.3641,-1.3665,0;-.8675,1.5026,0;-.8653,-.5012,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;1.7435,4.0051,0;.8674,-2.2476,0;6.0869,5.4977,0;2.6023,1.5026,0;-1.7456,5.509,0;-.4415,4.7577,0;-3.9126,1.7482,0;-3.0427,4.7561,0;-.4346,3.2509,0;-3.9113,3.2531,0;3.0428,5.2507,0;4.3365,2.9951,0;-2.6076,.9967,0;4.3474,6.0002,0;5.6422,3.7426,0;.0685,-1.1159,0;-.7968,-1.6171,0;-.1135,-1.7992,0;-.6187,1.9363,0;-1.1162,1.0689,0;-1.1159,-.0685,0;-1.298,-.7518,0;3.1052,2.5011,0;2.1052,2.504,0;1.3004,-2.4976,0;

Duplicates CHEMBL107180_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107180_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107180_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107180_t0.sdf

Formula	C₂₅H₂₁FN₂O₂S
MW	432.51
InChIKey	CVFAKKRGDBITIT-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.34
logP	5.6027
PSA	88.38
MR	122.182
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.77078
PM7_Total_Energy_ev	-4958.85531
PM7_Electronic_Energy_ev	-44069.5266
PM7_Dipole_Debye	2.88432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.593
PM7_LUMO_Energy_ev	-0.714
PM7_COSMO_Area_square_ang	381.7
PM7_COSMO_Volue_cubic_ang	517.08
PM7_Electron_Affinity_ev	0.714
PM7_Ionization_Energy_ev	8.593
PM7_Energy_Gap_ev	7.879
PM7_Global_Hardness_ev	3.9395
PM7_Global_Softness_ev	0.2538393197106232
PM7_Chemical_Potential_ev	-4.6535
PM7_Electronigativity_ev	4.6535
PM7_Back_Donation_Energy_ev	-0.984875
PM7_Electrophilicity_ev	2.7484531349155983
OPENEYE_Name	2-[5-ethyl-4-hydroxy-6-(1-naphthylmethyl)pyrimidin-2-yl]sulfanyl-1-(4-fluorophenyl)ethanone
SMILES	c1ccc2c(c1)cccc2Cc3c(c(nc(n3)SCC(=O)c4ccc(cc4)F)O)CC
Canonical_SMILES	CCc1c(O)nc(nc1Cc1cccc2c1cccc2)SCC(=O)c1ccc(cc1)F
InChI	1/C25H21FN2O2S/c1-2-20-22(14-18-8-5-7-16-6-3-4-9-21(16)18)27-25(28-24(20)30)31-15-23(29)17-10-12-19(26)13-11-17/h3-13H,2,14-15H2,1H3,(H,27,28,30)/f/h30H
InChI_3D	1S/C25H21FN2O2S/c1-2-20-22(14-18-8-5-7-16-6-3-4-9-21(16)18)27-25(28-24(20)30)31-15-23(29)17-10-12-19(26)13-11-17/h3-13H,2,14-15H2,1H3,(H,27,28,30)
AuxInfo	1/1/N:22,24,1,2,3,4,6,9,5,7,8,10,11,23,25,12,14,15,17,16,13,18,21,19,20,30,26,27,28,29,31/E:(10,11)(12,13)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d7;s8;d4s6;d5s12;s7d8;d9s13;;s10d11;d16;s16;;s14;;s15s18;s16s22;s21;s18d20;d19s20;d21;s19;s17;s20s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s24;s24;s25;s25;s29;/rC:-1.7448,5.009,0;-.8737,4.5063,0;-3.4796,1.9983,0;-2.6097,4.5061,0;-.8677,3.5008,0;-3.4783,3.0031,0;3.4755,5.0001,0;4.3387,3.4951,0;-2.6079,1.4967,0;4.3475,5.5002,0;5.2106,3.9951,0;-2.613,3.5044,0;-1.7413,3.0029,0;3.4755,4.0001,0;-1.7349,2.0001,0;;5.2195,5.0002,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.608,3.5026,0;-.3641,-1.3665,0;-.8675,1.5026,0;-.8653,-.5012,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;1.7435,4.0051,0;.8674,-2.2476,0;6.0869,5.4977,0;2.6023,1.5026,0;-1.7456,5.509,0;-.4415,4.7577,0;-3.9126,1.7482,0;-3.0427,4.7561,0;-.4346,3.2509,0;-3.9113,3.2531,0;3.0428,5.2507,0;4.3365,2.9951,0;-2.6076,.9967,0;4.3474,6.0002,0;5.6422,3.7426,0;.0685,-1.1159,0;-.7968,-1.6171,0;-.1135,-1.7992,0;-.6187,1.9363,0;-1.1162,1.0689,0;-1.1159,-.0685,0;-1.298,-.7518,0;3.1052,2.5011,0;2.1052,2.504,0;1.3004,-2.4976,0;
Duplicates	CHEMBL107180_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107180_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107180_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107180_t0.sdf