CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198120 (2541024)

Formula C₁₆H₂₀N₂O₃S

MW 320.41

InChIKey HIQAELJBUUDAOG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 3.0535

PSA 70.78

MR 89.7047

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.44987

PM7_Total_Energy_ev -3669.77675

PM7_Electronic_Energy_ev -27876.66784

PM7_Dipole_Debye 4.58024

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.509

PM7_LUMO_Energy_ev -0.25

PM7_COSMO_Area_square_ang 315.55

PM7_COSMO_Volue_cubic_ang 361.32

PM7_Electron_Affinity_ev 0.25

PM7_Ionization_Energy_ev 8.509

PM7_Energy_Gap_ev 8.259

PM7_Global_Hardness_ev 4.1295

PM7_Global_Softness_ev 0.242160067804819

PM7_Chemical_Potential_ev -4.3795

PM7_Electronigativity_ev 4.3795

PM7_Back_Donation_Energy_ev -1.032375

PM7_Electrophilicity_ev 2.3223175021189006

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

SMILES c1ccc2c(c1)c3c([nH]2)CCN(C3)S(=O)(=O)C4CCOCC4

Canonical_SMILES O=S(=O)(N1CCc2c(C1)c1ccccc1[nH]2)C1CCOCC1

InChI 1/C16H20N2O3S/c19-22(20,12-6-9-21-10-7-12)18-8-5-16-14(11-18)13-3-1-2-4-15(13)17-16/h1-4,12,17H,5-11H2

InChI_3D 1S/C16H20N2O3S/c19-22(20,12-6-9-21-10-7-12)18-8-5-16-14(11-18)13-3-1-2-4-15(13)17-16/h1-4,12,17H,5-11H2

AuxInfo 1/0/N:1,2,3,4,10,11,12,13,14,15,9,16,5,6,7,8,17,18,19,20,21,22/E:(6,7)(9,10)(19,20)/CRV:22.6/rA:42cCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;s8;;;s10;s11;s12;s11s12;s7s8;s9s13;;;s14s15;s16s18d19d20;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;3.631,-1.1862,0;4.2719,.7349,0;7.3245,-3.5211,0;5.5901,-3.5673,0;4.9434,-.0258,0;7.3513,-4.5259,0;5.6169,-4.5721,0;6.4441,-3.0469,0;2.4666,1.122,0;4.6229,-.9863,0;4.5358,-2.3978,0;6.0344,-1.0734,0;6.4976,-5.0565,0;5.2851,-1.7356,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;7.482,-3.0465,0;7.8191,-3.5943,0;5.1001,-3.6667,0;5.4075,-3.1018,0;5.2548,.3654,0;5.3829,-.2643,0;7.841,-4.425,0;7.5366,-4.9903,0;5.4566,-5.0457,0;5.1225,-4.4975,0;6.7548,-2.6551,0;2.4659,1.622,0;

Duplicates CHEMBL5198120

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198120.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198120.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198120.sdf

Formula	C₁₆H₂₀N₂O₃S
MW	320.41
InChIKey	HIQAELJBUUDAOG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	3.0535
PSA	70.78
MR	89.7047
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.44987
PM7_Total_Energy_ev	-3669.77675
PM7_Electronic_Energy_ev	-27876.66784
PM7_Dipole_Debye	4.58024
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.509
PM7_LUMO_Energy_ev	-0.25
PM7_COSMO_Area_square_ang	315.55
PM7_COSMO_Volue_cubic_ang	361.32
PM7_Electron_Affinity_ev	0.25
PM7_Ionization_Energy_ev	8.509
PM7_Energy_Gap_ev	8.259
PM7_Global_Hardness_ev	4.1295
PM7_Global_Softness_ev	0.242160067804819
PM7_Chemical_Potential_ev	-4.3795
PM7_Electronigativity_ev	4.3795
PM7_Back_Donation_Energy_ev	-1.032375
PM7_Electrophilicity_ev	2.3223175021189006
OPENEYE_Name	(2~{S})-2-tetrahydropyran-4-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILES	c1ccc2c(c1)c3c([nH]2)CCN(C3)S(=O)(=O)C4CCOCC4
Canonical_SMILES	O=S(=O)(N1CCc2c(C1)c1ccccc1[nH]2)C1CCOCC1
InChI	1/C16H20N2O3S/c19-22(20,12-6-9-21-10-7-12)18-8-5-16-14(11-18)13-3-1-2-4-15(13)17-16/h1-4,12,17H,5-11H2
InChI_3D	1S/C16H20N2O3S/c19-22(20,12-6-9-21-10-7-12)18-8-5-16-14(11-18)13-3-1-2-4-15(13)17-16/h1-4,12,17H,5-11H2
AuxInfo	1/0/N:1,2,3,4,10,11,12,13,14,15,9,16,5,6,7,8,17,18,19,20,21,22/E:(6,7)(9,10)(19,20)/CRV:22.6/rA:42cCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;s8;;;s10;s11;s12;s11s12;s7s8;s9s13;;;s14s15;s16s18d19d20;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;/rC:.3065,-.9587,0;;1.2916,-1.175,0;.6786,.7423,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;3.631,-1.1862,0;4.2719,.7349,0;7.3245,-3.5211,0;5.5901,-3.5673,0;4.9434,-.0258,0;7.3513,-4.5259,0;5.6169,-4.5721,0;6.4441,-3.0469,0;2.4666,1.122,0;4.6229,-.9863,0;4.5358,-2.3978,0;6.0344,-1.0734,0;6.4976,-5.0565,0;5.2851,-1.7356,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;.527,1.2188,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;7.482,-3.0465,0;7.8191,-3.5943,0;5.1001,-3.6667,0;5.4075,-3.1018,0;5.2548,.3654,0;5.3829,-.2643,0;7.841,-4.425,0;7.5366,-4.9903,0;5.4566,-5.0457,0;5.1225,-4.4975,0;6.7548,-2.6551,0;2.4659,1.622,0;
Duplicates	CHEMBL5198120
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198120.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198120.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198120.sdf