CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107988 (8549)

Formula C₂₃H₁₉ClN₂O₂S

MW 422.93

InChIKey NBZXLCUOSZMWEC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.25

logP 5.8169

PSA 69.42

MR 117.98

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.1358

PM7_Total_Energy_ev -4487.22894

PM7_Electronic_Energy_ev -39245.9801

PM7_Dipole_Debye 3.32963

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.706

PM7_LUMO_Energy_ev -0.714

PM7_COSMO_Area_square_ang 369.67

PM7_COSMO_Volue_cubic_ang 495.51

PM7_Electron_Affinity_ev 0.714

PM7_Ionization_Energy_ev 8.706

PM7_Energy_Gap_ev 7.992

PM7_Global_Hardness_ev 3.996

PM7_Global_Softness_ev 0.2502502502502503

PM7_Chemical_Potential_ev -4.71

PM7_Electronigativity_ev 4.71

PM7_Back_Donation_Energy_ev -0.999

PM7_Electrophilicity_ev 2.7757882882882883

OPENEYE_Name methyl 3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]benzoate

SMILES c1ccc2c(c1)nc(n2Cc3ccc(cc3)Cl)SCc4cccc(c4)C(=O)OC

Canonical_SMILES COC(=O)c1cccc(c1)CSc1nc2c(n1Cc1ccc(cc1)Cl)cccc2

InChI 1/C23H19ClN2O2S/c1-28-22(27)18-6-4-5-17(13-18)15-29-23-25-20-7-2-3-8-21(20)26(23)14-16-9-11-19(24)12-10-16/h2-13H,14-15H2,1H3

InChI_3D 1S/C23H19ClN2O2S/c1-28-22(27)18-6-4-5-17(13-18)15-29-23-25-20-7-2-3-8-21(20)26(23)14-16-9-11-19(24)12-10-16/h2-13H,14-15H2,1H3

AuxInfo 1/0/N:21,1,2,3,5,4,8,9,6,7,10,11,12,22,23,14,15,13,18,16,17,20,19,29,24,25,26,27,28/E:(9,10)(11,12)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;;;s1;s2;d6;s7;;s4d12;s6d7;d5s12;d8;d9s16;s10d11;;s13;;s14;s15;s16d19;s17s19s22;d20;s20s21;s19s23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;/rC:;0,1.0058,0;5.2912,-2.9737,0;6.2912,-2.9707,0;4.7885,-2.1032,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;2.9513,4.9161,0;4.6013,4.3799,0;6.291,-1.2356,0;6.7937,-2.1061,0;3.3119,3.2189,0;5.2859,-1.2297,0;1.736,-.0013,0;1.736,1.0058,0;3.9332,5.1309,0;3.2858,.5022,0;7.7937,-2.1075,0;9.2949,-1.2436,0;3.0029,2.2678,0;4.7858,-.3637,0;2.6938,-.3126,0;2.6938,1.3168,0;8.2925,-2.9742,0;8.2949,-1.2422,0;4.2858,.5023,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;5.0418,-3.4071,0;6.5412,-3.4037,0;4.2885,-2.1047,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;2.6156,5.2867,0;5.0907,4.4824,0;6.5423,-.8033,0;9.2956,-.7436,0;9.2942,-1.7436,0;9.7949,-1.2443,0;3.4784,2.1133,0;2.5273,2.4224,0;5.2188,-.1137,0;4.3529,-.6138,0;

Duplicates CHEMBL107988

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107988.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107988.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107988.sdf

Formula	C₂₃H₁₉ClN₂O₂S
MW	422.93
InChIKey	NBZXLCUOSZMWEC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.25
logP	5.8169
PSA	69.42
MR	117.98
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.1358
PM7_Total_Energy_ev	-4487.22894
PM7_Electronic_Energy_ev	-39245.9801
PM7_Dipole_Debye	3.32963
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.706
PM7_LUMO_Energy_ev	-0.714
PM7_COSMO_Area_square_ang	369.67
PM7_COSMO_Volue_cubic_ang	495.51
PM7_Electron_Affinity_ev	0.714
PM7_Ionization_Energy_ev	8.706
PM7_Energy_Gap_ev	7.992
PM7_Global_Hardness_ev	3.996
PM7_Global_Softness_ev	0.2502502502502503
PM7_Chemical_Potential_ev	-4.71
PM7_Electronigativity_ev	4.71
PM7_Back_Donation_Energy_ev	-0.999
PM7_Electrophilicity_ev	2.7757882882882883
OPENEYE_Name	methyl 3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]benzoate
SMILES	c1ccc2c(c1)nc(n2Cc3ccc(cc3)Cl)SCc4cccc(c4)C(=O)OC
Canonical_SMILES	COC(=O)c1cccc(c1)CSc1nc2c(n1Cc1ccc(cc1)Cl)cccc2
InChI	1/C23H19ClN2O2S/c1-28-22(27)18-6-4-5-17(13-18)15-29-23-25-20-7-2-3-8-21(20)26(23)14-16-9-11-19(24)12-10-16/h2-13H,14-15H2,1H3
InChI_3D	1S/C23H19ClN2O2S/c1-28-22(27)18-6-4-5-17(13-18)15-29-23-25-20-7-2-3-8-21(20)26(23)14-16-9-11-19(24)12-10-16/h2-13H,14-15H2,1H3
AuxInfo	1/0/N:21,1,2,3,5,4,8,9,6,7,10,11,12,22,23,14,15,13,18,16,17,20,19,29,24,25,26,27,28/E:(9,10)(11,12)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;;;s1;s2;d6;s7;;s4d12;s6d7;d5s12;d8;d9s16;s10d11;;s13;;s14;s15;s16d19;s17s19s22;d20;s20s21;s19s23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;/rC:;0,1.0058,0;5.2912,-2.9737,0;6.2912,-2.9707,0;4.7885,-2.1032,0;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;.868,1.5137,0;2.9513,4.9161,0;4.6013,4.3799,0;6.291,-1.2356,0;6.7937,-2.1061,0;3.3119,3.2189,0;5.2859,-1.2297,0;1.736,-.0013,0;1.736,1.0058,0;3.9332,5.1309,0;3.2858,.5022,0;7.7937,-2.1075,0;9.2949,-1.2436,0;3.0029,2.2678,0;4.7858,-.3637,0;2.6938,-.3126,0;2.6938,1.3168,0;8.2925,-2.9742,0;8.2949,-1.2422,0;4.2858,.5023,0;4.2423,6.0819,0;-.4327,-.2506,0;-.4337,1.2545,0;5.0418,-3.4071,0;6.5412,-3.4037,0;4.2885,-2.1047,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;.868,2.0137,0;2.6156,5.2867,0;5.0907,4.4824,0;6.5423,-.8033,0;9.2956,-.7436,0;9.2942,-1.7436,0;9.7949,-1.2443,0;3.4784,2.1133,0;2.5273,2.4224,0;5.2188,-.1137,0;4.3529,-.6138,0;
Duplicates	CHEMBL107988
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107988.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107988.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107988.sdf