CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196614 (2539425)

Formula C₁₈H₁₈N₂O₄S₂

MW 390.47

InChIKey MDQGUAJCUYKRST-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 4.4179

PSA 104.07

MR 103.444

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.2763

PM7_Total_Energy_ev -4359.95591

PM7_Electronic_Energy_ev -33764.57861

PM7_Dipole_Debye 9.45178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.613

PM7_LUMO_Energy_ev -1.183

PM7_COSMO_Area_square_ang 366.06

PM7_COSMO_Volue_cubic_ang 421.12

PM7_Electron_Affinity_ev 1.183

PM7_Ionization_Energy_ev 8.613

PM7_Energy_Gap_ev 7.43

PM7_Global_Hardness_ev 3.715

PM7_Global_Softness_ev 0.2691790040376851

PM7_Chemical_Potential_ev -4.898

PM7_Electronigativity_ev 4.898

PM7_Back_Donation_Energy_ev -0.92875

PM7_Electrophilicity_ev 3.228856527590848

OPENEYE_Name (2~{S})-2-(4-methylsulfonylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole

SMILES c1ccc2c(c1)c3c([nH]2)CCN(C3)S(=O)(=O)c4ccc(cc4)S(=O)(=O)C

Canonical_SMILES O=S(=O)(N1CCc2c(C1)c1ccccc1[nH]2)c1ccc(cc1)S(=O)(=O)C

InChI 1/C18H18N2O4S2/c1-25(21,22)13-6-8-14(9-7-13)26(23,24)20-11-10-18-16(12-20)15-4-2-3-5-17(15)19-18/h2-9,19H,10-12H2,1H3

InChI_3D 1S/C18H18N2O4S2/c1-25(21,22)13-6-8-14(9-7-13)26(23,24)20-11-10-18-16(12-20)15-4-2-3-5-17(15)19-18/h2-9,19H,10-12H2,1H3

AuxInfo 1/0/N:18,1,2,3,4,5,6,7,8,16,17,15,12,13,9,10,11,14,19,20,21,22,23,24,25,26/E:(6,7)(8,9)(21,22)(23,24)/CRV:25.6,26.6/rA:44cCCCCCCCCCCCCCCCCCCNNOOOOSSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;s9;d4s9;s5d6;s7d8;d10;s10;s14;s16;;s11s14;s15s17;;;;;s12s18d21d22;s13s20d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;6.2993,-4.193,0;7.5993,-3.044,0;5.6336,-3.4398,0;6.9336,-2.2908,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;7.2787,-3.9913,0;5.9474,-2.4849,0;3.2835,.528,0;3.631,-1.1862,0;4.2719,.7349,0;4.9434,-.0258,0;9.0999,-6.0518,0;2.4666,1.122,0;4.6229,-.9863,0;9.1869,-4.6403,0;7.6884,-5.9648,0;4.5358,-2.3978,0;6.0344,-1.0734,0;8.4377,-5.3025,0;5.2851,-1.7356,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;6.1411,-4.6673,0;8.0894,-2.9453,0;5.1439,-3.5407,0;7.0939,-1.8172,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;5.2548,.3654,0;5.3829,-.2643,0;9.4745,-5.7207,0;8.7252,-6.3829,0;9.431,-6.4265,0;2.4659,1.622,0;

Duplicates CHEMBL5196614

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196614.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196614.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196614.sdf

Formula	C₁₈H₁₈N₂O₄S₂
MW	390.47
InChIKey	MDQGUAJCUYKRST-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	4.4179
PSA	104.07
MR	103.444
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.2763
PM7_Total_Energy_ev	-4359.95591
PM7_Electronic_Energy_ev	-33764.57861
PM7_Dipole_Debye	9.45178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.613
PM7_LUMO_Energy_ev	-1.183
PM7_COSMO_Area_square_ang	366.06
PM7_COSMO_Volue_cubic_ang	421.12
PM7_Electron_Affinity_ev	1.183
PM7_Ionization_Energy_ev	8.613
PM7_Energy_Gap_ev	7.43
PM7_Global_Hardness_ev	3.715
PM7_Global_Softness_ev	0.2691790040376851
PM7_Chemical_Potential_ev	-4.898
PM7_Electronigativity_ev	4.898
PM7_Back_Donation_Energy_ev	-0.92875
PM7_Electrophilicity_ev	3.228856527590848
OPENEYE_Name	(2~{S})-2-(4-methylsulfonylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILES	c1ccc2c(c1)c3c([nH]2)CCN(C3)S(=O)(=O)c4ccc(cc4)S(=O)(=O)C
Canonical_SMILES	O=S(=O)(N1CCc2c(C1)c1ccccc1[nH]2)c1ccc(cc1)S(=O)(=O)C
InChI	1/C18H18N2O4S2/c1-25(21,22)13-6-8-14(9-7-13)26(23,24)20-11-10-18-16(12-20)15-4-2-3-5-17(15)19-18/h2-9,19H,10-12H2,1H3
InChI_3D	1S/C18H18N2O4S2/c1-25(21,22)13-6-8-14(9-7-13)26(23,24)20-11-10-18-16(12-20)15-4-2-3-5-17(15)19-18/h2-9,19H,10-12H2,1H3
AuxInfo	1/0/N:18,1,2,3,4,5,6,7,8,16,17,15,12,13,9,10,11,14,19,20,21,22,23,24,25,26/E:(6,7)(8,9)(21,22)(23,24)/CRV:25.6,26.6/rA:44cCCCCCCCCCCCCCCCCCCNNOOOOSSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;s9;d4s9;s5d6;s7d8;d10;s10;s14;s16;;s11s14;s15s17;;;;;s12s18d21d22;s13s20d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;6.2993,-4.193,0;7.5993,-3.044,0;5.6336,-3.4398,0;6.9336,-2.2908,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;7.2787,-3.9913,0;5.9474,-2.4849,0;3.2835,.528,0;3.631,-1.1862,0;4.2719,.7349,0;4.9434,-.0258,0;9.0999,-6.0518,0;2.4666,1.122,0;4.6229,-.9863,0;9.1869,-4.6403,0;7.6884,-5.9648,0;4.5358,-2.3978,0;6.0344,-1.0734,0;8.4377,-5.3025,0;5.2851,-1.7356,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;6.1411,-4.6673,0;8.0894,-2.9453,0;5.1439,-3.5407,0;7.0939,-1.8172,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;5.2548,.3654,0;5.3829,-.2643,0;9.4745,-5.7207,0;8.7252,-6.3829,0;9.431,-6.4265,0;2.4659,1.622,0;
Duplicates	CHEMBL5196614
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196614.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196614.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196614.sdf