CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106661_t0 (7048)

Formula C₂₄H₁₉ClN₂O₂S

MW 434.94

InChIKey CFFFHVMLJMFGFZ-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 7

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 5.47

logP 5.863

PSA 88.38

MR 122.427

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.52319

PM7_Total_Energy_ev -4610.25319

PM7_Electronic_Energy_ev -41214.9028

PM7_Dipole_Debye 2.7678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.601

PM7_LUMO_Energy_ev -0.825

PM7_COSMO_Area_square_ang 374.7

PM7_COSMO_Volue_cubic_ang 509.41

PM7_Electron_Affinity_ev 0.825

PM7_Ionization_Energy_ev 8.601

PM7_Energy_Gap_ev 7.776

PM7_Global_Hardness_ev 3.888

PM7_Global_Softness_ev 0.257201646090535

PM7_Chemical_Potential_ev -4.713

PM7_Electronigativity_ev 4.713

PM7_Back_Donation_Energy_ev -0.972

PM7_Electrophilicity_ev 2.8565289351851852

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

SMILES c1ccc2c(c1)cccc2Cc3c(c(nc(n3)SCC(=O)c4ccc(cc4)Cl)O)C

Canonical_SMILES Clc1ccc(cc1)C(=O)CSc1nc(O)c(c(n1)Cc1cccc2c1cccc2)C

InChI 1/C24H19ClN2O2S/c1-15-21(13-18-7-4-6-16-5-2-3-8-20(16)18)26-24(27-23(15)29)30-14-22(28)17-9-11-19(25)12-10-17/h2-12H,13-14H2,1H3,(H,26,27,29)/f/h29H

InChI_3D 1S/C24H19ClN2O2S/c1-15-21(13-18-7-4-6-16-5-2-3-8-20(16)18)26-24(27-23(15)29)30-14-22(28)17-9-11-19(25)12-10-17/h2-12H,13-14H2,1H3,(H,26,27,29)

AuxInfo 1/1/N:22,1,2,3,4,6,9,5,7,8,10,11,23,24,16,12,14,15,17,13,18,21,19,20,30,25,26,27,28,29/E:(9,10)(11,12)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d7;s8;d4s6;d5s12;s7d8;d9s13;;s10d11;d16;s16;;s14;s16;s15s18;s21;s18d20;d19s20;d21;s19;s20s24;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s24;s24;s28;/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;-.8653,-.5012,0;-.8675,1.5026,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;1.7435,4.0051,0;.8674,-1.4976,0;2.6023,1.5026,0;6.0869,5.4977,0;-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;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-.6187,1.9363,0;-1.1162,1.0689,0;3.1052,2.5011,0;2.1052,2.504,0;1.3004,-1.7476,0;

Duplicates CHEMBL106661_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106661_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106661_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106661_t0.sdf

Formula	C₂₄H₁₉ClN₂O₂S
MW	434.94
InChIKey	CFFFHVMLJMFGFZ-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	7
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	5.47
logP	5.863
PSA	88.38
MR	122.427
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.52319
PM7_Total_Energy_ev	-4610.25319
PM7_Electronic_Energy_ev	-41214.9028
PM7_Dipole_Debye	2.7678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.601
PM7_LUMO_Energy_ev	-0.825
PM7_COSMO_Area_square_ang	374.7
PM7_COSMO_Volue_cubic_ang	509.41
PM7_Electron_Affinity_ev	0.825
PM7_Ionization_Energy_ev	8.601
PM7_Energy_Gap_ev	7.776
PM7_Global_Hardness_ev	3.888
PM7_Global_Softness_ev	0.257201646090535
PM7_Chemical_Potential_ev	-4.713
PM7_Electronigativity_ev	4.713
PM7_Back_Donation_Energy_ev	-0.972
PM7_Electrophilicity_ev	2.8565289351851852
OPENEYE_Name	1-(4-chlorophenyl)-2-[4-hydroxy-5-methyl-6-(1-naphthylmethyl)pyrimidin-2-yl]sulfanyl-ethanone
SMILES	c1ccc2c(c1)cccc2Cc3c(c(nc(n3)SCC(=O)c4ccc(cc4)Cl)O)C
Canonical_SMILES	Clc1ccc(cc1)C(=O)CSc1nc(O)c(c(n1)Cc1cccc2c1cccc2)C
InChI	1/C24H19ClN2O2S/c1-15-21(13-18-7-4-6-16-5-2-3-8-20(16)18)26-24(27-23(15)29)30-14-22(28)17-9-11-19(25)12-10-17/h2-12H,13-14H2,1H3,(H,26,27,29)/f/h29H
InChI_3D	1S/C24H19ClN2O2S/c1-15-21(13-18-7-4-6-16-5-2-3-8-20(16)18)26-24(27-23(15)29)30-14-22(28)17-9-11-19(25)12-10-17/h2-12H,13-14H2,1H3,(H,26,27,29)
AuxInfo	1/1/N:22,1,2,3,4,6,9,5,7,8,10,11,23,24,16,12,14,15,17,13,18,21,19,20,30,25,26,27,28,29/E:(9,10)(11,12)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d7;s8;d4s6;d5s12;s7d8;d9s13;;s10d11;d16;s16;;s14;s16;s15s18;s21;s18d20;d19s20;d21;s19;s20s24;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s24;s24;s28;/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;-.8653,-.5012,0;-.8675,1.5026,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;1.7435,4.0051,0;.8674,-1.4976,0;2.6023,1.5026,0;6.0869,5.4977,0;-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;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-.6187,1.9363,0;-1.1162,1.0689,0;3.1052,2.5011,0;2.1052,2.504,0;1.3004,-1.7476,0;
Duplicates	CHEMBL106661_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106661_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106661_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106661_t0.sdf