CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196015_p7 (2538771)

Formula C₁₆H₂₃N₂O₃S

MW 323.43

InChIKey ILVZGHWCLOHZEE-AXRUTLDXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 4.4179

PSA 72.47

MR 88.0707

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.23727

PM7_Total_Energy_ev -3704.27391

PM7_Electronic_Energy_ev -29630.81191

PM7_Dipole_Debye 10.81082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.207

PM7_LUMO_Energy_ev -4.27

PM7_COSMO_Area_square_ang 326.01

PM7_COSMO_Volue_cubic_ang 391.26

PM7_Electron_Affinity_ev 4.27

PM7_Ionization_Energy_ev 12.207

PM7_Energy_Gap_ev 7.937

PM7_Global_Hardness_ev 3.9685

PM7_Global_Softness_ev 0.25198437696862797

PM7_Chemical_Potential_ev -8.2385

PM7_Electronigativity_ev 8.2385

PM7_Back_Donation_Energy_ev -0.992125

PM7_Electrophilicity_ev 8.551452973415648

OPENEYE_Name 2-ethyl-1-(5-isopropyl-2-methoxy-4-methyl-phenyl)sulfonyl-imidazol-3-ium

SMILES c1c(c(cc(c1OC)S(=O)(=O)n2cc[nH+]c2CC)C(C)C)C

Canonical_SMILES COc1cc(C)c(cc1S(=O)(=O)n1cc[nH]c1CC)C(C)C

InChI 1/C16H22N2O3S/c1-6-16-17-7-8-18(16)22(19,20)15-10-13(11(2)3)12(4)9-14(15)21-5/h7-11H,6H2,1-5H3/p+1/fC16H23N2O3S/h17H/q+1

InChI_3D 1S/C16H23N2O3S/c1-6-16-17-7-8-18(16)22(19,20)15-10-13(11(2)3)12(4)9-14(15)21-5/h7-11,17H,6H2,1-5H3

AuxInfo 1/1/N:11,12,13,10,14,15,3,4,1,2,16,5,6,7,8,9,17,18,19,20,21,22/E:(2,3)(19,20)/F:m/E:m/CRV:22.6/rA:45nCCCCCCCCCCCCCCCCN+NOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;d2s5;s1;s2d7;;s5;;;;;s9s11;s6s12s13;s3d9;s4s9;;;s7s14;s8s18d19d20;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;/rC:-.3722,5.0542,0;1.3644,4.0516,0;;-.3065,.9519,0;.4946,5.553,0;1.3628,5.0568,0;-.3706,4.049,0;.4976,3.5426,0;1.3131,.9519,0;.493,6.553,0;3.216,1.5674,0;2.7299,4.6949,0;3.0919,6.062,0;-2.1027,4.0514,0;2.2646,1.2597,0;2.2274,5.5594,0;1.0014,0,0;.5007,1.5426,0;-.5008,2.5411,0;1.4992,2.5441,0;-1.2374,3.5502,0;.4992,2.5426,0;-.8052,5.3041,0;1.7985,3.8036,0;-.2944,-.4041,0;-.7821,1.1062,0;.993,6.5538,0;-.007,6.5522,0;.4923,7.053,0;3.0622,2.0431,0;3.3699,1.0917,0;3.6918,1.7213,0;2.2977,4.4436,0;3.1622,4.9462,0;2.9812,4.2626,0;3.3432,5.6297,0;2.8406,6.4942,0;3.5242,6.3133,0;-1.8521,4.4841,0;-2.3533,3.6188,0;-2.5353,4.3021,0;2.1107,1.7354,0;2.4184,.7839,0;1.9761,5.9917,0;1.2948,-.4048,0;

Duplicates CHEMBL5196015_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196015_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196015_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196015_p7.sdf

Formula	C₁₆H₂₃N₂O₃S
MW	323.43
InChIKey	ILVZGHWCLOHZEE-AXRUTLDXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	4.4179
PSA	72.47
MR	88.0707
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.23727
PM7_Total_Energy_ev	-3704.27391
PM7_Electronic_Energy_ev	-29630.81191
PM7_Dipole_Debye	10.81082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.207
PM7_LUMO_Energy_ev	-4.27
PM7_COSMO_Area_square_ang	326.01
PM7_COSMO_Volue_cubic_ang	391.26
PM7_Electron_Affinity_ev	4.27
PM7_Ionization_Energy_ev	12.207
PM7_Energy_Gap_ev	7.937
PM7_Global_Hardness_ev	3.9685
PM7_Global_Softness_ev	0.25198437696862797
PM7_Chemical_Potential_ev	-8.2385
PM7_Electronigativity_ev	8.2385
PM7_Back_Donation_Energy_ev	-0.992125
PM7_Electrophilicity_ev	8.551452973415648
OPENEYE_Name	2-ethyl-1-(5-isopropyl-2-methoxy-4-methyl-phenyl)sulfonyl-imidazol-3-ium
SMILES	c1c(c(cc(c1OC)S(=O)(=O)n2cc[nH+]c2CC)C(C)C)C
Canonical_SMILES	COc1cc(C)c(cc1S(=O)(=O)n1cc[nH]c1CC)C(C)C
InChI	1/C16H22N2O3S/c1-6-16-17-7-8-18(16)22(19,20)15-10-13(11(2)3)12(4)9-14(15)21-5/h7-11H,6H2,1-5H3/p+1/fC16H23N2O3S/h17H/q+1
InChI_3D	1S/C16H23N2O3S/c1-6-16-17-7-8-18(16)22(19,20)15-10-13(11(2)3)12(4)9-14(15)21-5/h7-11,17H,6H2,1-5H3
AuxInfo	1/1/N:11,12,13,10,14,15,3,4,1,2,16,5,6,7,8,9,17,18,19,20,21,22/E:(2,3)(19,20)/F:m/E:m/CRV:22.6/rA:45nCCCCCCCCCCCCCCCCN+NOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;d2s5;s1;s2d7;;s5;;;;;s9s11;s6s12s13;s3d9;s4s9;;;s7s14;s8s18d19d20;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;/rC:-.3722,5.0542,0;1.3644,4.0516,0;;-.3065,.9519,0;.4946,5.553,0;1.3628,5.0568,0;-.3706,4.049,0;.4976,3.5426,0;1.3131,.9519,0;.493,6.553,0;3.216,1.5674,0;2.7299,4.6949,0;3.0919,6.062,0;-2.1027,4.0514,0;2.2646,1.2597,0;2.2274,5.5594,0;1.0014,0,0;.5007,1.5426,0;-.5008,2.5411,0;1.4992,2.5441,0;-1.2374,3.5502,0;.4992,2.5426,0;-.8052,5.3041,0;1.7985,3.8036,0;-.2944,-.4041,0;-.7821,1.1062,0;.993,6.5538,0;-.007,6.5522,0;.4923,7.053,0;3.0622,2.0431,0;3.3699,1.0917,0;3.6918,1.7213,0;2.2977,4.4436,0;3.1622,4.9462,0;2.9812,4.2626,0;3.3432,5.6297,0;2.8406,6.4942,0;3.5242,6.3133,0;-1.8521,4.4841,0;-2.3533,3.6188,0;-2.5353,4.3021,0;2.1107,1.7354,0;2.4184,.7839,0;1.9761,5.9917,0;1.2948,-.4048,0;
Duplicates	CHEMBL5196015_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196015_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196015_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196015_p7.sdf