CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106661_t1 (7049)

Formula C₂₄H₁₉ClN₂O₂S

MW 434.94

InChIKey CFFFHVMLJMFGFZ-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.48

logP 5.4507

PSA 88.12

MR 123.229

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.90286

PM7_Total_Energy_ev -4610.40003

PM7_Electronic_Energy_ev -41512.24468

PM7_Dipole_Debye 3.91996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.606

PM7_LUMO_Energy_ev -1.101

PM7_COSMO_Area_square_ang 369.98

PM7_COSMO_Volue_cubic_ang 510.24

PM7_Electron_Affinity_ev 1.101

PM7_Ionization_Energy_ev 8.606

PM7_Energy_Gap_ev 7.505

PM7_Global_Hardness_ev 3.7525

PM7_Global_Softness_ev 0.2664890073284477

PM7_Chemical_Potential_ev -4.8535

PM7_Electronigativity_ev 4.8535

PM7_Back_Donation_Energy_ev -0.938125

PM7_Electrophilicity_ev 3.138769120586276

OPENEYE_Name 2-[2-(4-chlorophenyl)-2-oxo-ethyl]sulfanyl-5-methyl-4-(1-naphthylmethyl)-1~{H}-pyrimidin-6-one

SMILES c1ccc2c(c1)cccc2Cc3c(c(=O)[nH]c(n3)SCC(=O)c4ccc(cc4)Cl)C

Canonical_SMILES Clc1ccc(cc1)C(=O)CSc1nc(Cc2cccc3c2cccc3)c(c(=O)[nH]1)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/h27H

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;s19s20;d21;d19;s20s24;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s24;s24;s26;/rC:-1.7378,-4.003,0;-1.7351,-2.9973,0;1.737,-4.0101,0;-.8713,-4.5032,0;-.8659,-2.4919,0;.8646,-4.5089,0;3.4755,5.0001,0;4.3387,3.4951,0;1.7383,-3.0044,0;4.3475,5.5002,0;5.2106,3.9951,0;-.0007,-4.0077,0;.0006,-3.002,0;3.4755,4.0001,0;.8674,-2.4976,0;;5.2195,5.0002,0;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;2.608,3.5026,0;-.8653,-.5012,0;.8674,-1.4976,0;2.6052,2.5026,0;1.7348,0,0;.8674,1.5126,0;1.7435,4.0051,0;-.8675,1.5026,0;2.6023,1.5026,0;6.0869,5.4977,0;-2.1712,-4.2525,0;-2.1682,-2.7474,0;2.1693,-4.2613,0;-.8728,-5.0032,0;-.8646,-1.9919,0;.8632,-5.0089,0;3.0428,5.2507,0;4.3365,2.9951,0;2.172,-2.7555,0;4.3474,6.0002,0;5.6422,3.7426,0;-.6147,-.9339,0;-1.298,-.7518,0;-1.1159,-.0685,0;.3674,-1.4976,0;1.3674,-1.4976,0;3.1052,2.5011,0;2.1052,2.504,0;.8674,2.0126,0;

Duplicates CHEMBL106661_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106661_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106661_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106661_t1.sdf

Formula	C₂₄H₁₉ClN₂O₂S
MW	434.94
InChIKey	CFFFHVMLJMFGFZ-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.48
logP	5.4507
PSA	88.12
MR	123.229
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.90286
PM7_Total_Energy_ev	-4610.40003
PM7_Electronic_Energy_ev	-41512.24468
PM7_Dipole_Debye	3.91996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.606
PM7_LUMO_Energy_ev	-1.101
PM7_COSMO_Area_square_ang	369.98
PM7_COSMO_Volue_cubic_ang	510.24
PM7_Electron_Affinity_ev	1.101
PM7_Ionization_Energy_ev	8.606
PM7_Energy_Gap_ev	7.505
PM7_Global_Hardness_ev	3.7525
PM7_Global_Softness_ev	0.2664890073284477
PM7_Chemical_Potential_ev	-4.8535
PM7_Electronigativity_ev	4.8535
PM7_Back_Donation_Energy_ev	-0.938125
PM7_Electrophilicity_ev	3.138769120586276
OPENEYE_Name	2-[2-(4-chlorophenyl)-2-oxo-ethyl]sulfanyl-5-methyl-4-(1-naphthylmethyl)-1~{H}-pyrimidin-6-one
SMILES	c1ccc2c(c1)cccc2Cc3c(c(=O)[nH]c(n3)SCC(=O)c4ccc(cc4)Cl)C
Canonical_SMILES	Clc1ccc(cc1)C(=O)CSc1nc(Cc2cccc3c2cccc3)c(c(=O)[nH]1)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/h27H
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;s19s20;d21;d19;s20s24;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s24;s24;s26;/rC:-1.7378,-4.003,0;-1.7351,-2.9973,0;1.737,-4.0101,0;-.8713,-4.5032,0;-.8659,-2.4919,0;.8646,-4.5089,0;3.4755,5.0001,0;4.3387,3.4951,0;1.7383,-3.0044,0;4.3475,5.5002,0;5.2106,3.9951,0;-.0007,-4.0077,0;.0006,-3.002,0;3.4755,4.0001,0;.8674,-2.4976,0;;5.2195,5.0002,0;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;2.608,3.5026,0;-.8653,-.5012,0;.8674,-1.4976,0;2.6052,2.5026,0;1.7348,0,0;.8674,1.5126,0;1.7435,4.0051,0;-.8675,1.5026,0;2.6023,1.5026,0;6.0869,5.4977,0;-2.1712,-4.2525,0;-2.1682,-2.7474,0;2.1693,-4.2613,0;-.8728,-5.0032,0;-.8646,-1.9919,0;.8632,-5.0089,0;3.0428,5.2507,0;4.3365,2.9951,0;2.172,-2.7555,0;4.3474,6.0002,0;5.6422,3.7426,0;-.6147,-.9339,0;-1.298,-.7518,0;-1.1159,-.0685,0;.3674,-1.4976,0;1.3674,-1.4976,0;3.1052,2.5011,0;2.1052,2.504,0;.8674,2.0126,0;
Duplicates	CHEMBL106661_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106661_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106661_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106661_t1.sdf