CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199208 (2542158)

Formula C₁₆H₁₅N₃O₂S

MW 313.37

InChIKey ZZFUAINGWBBEPT-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP 3.3286

PSA 74.44

MR 88.1447

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.58761

PM7_Total_Energy_ev -3492.51857

PM7_Electronic_Energy_ev -25563.24707

PM7_Dipole_Debye 7.19467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.467

PM7_LUMO_Energy_ev -0.94

PM7_COSMO_Area_square_ang 306.77

PM7_COSMO_Volue_cubic_ang 346.56

PM7_Electron_Affinity_ev 0.94

PM7_Ionization_Energy_ev 8.467

PM7_Energy_Gap_ev 7.527

PM7_Global_Hardness_ev 3.7635

PM7_Global_Softness_ev 0.26571011026969577

PM7_Chemical_Potential_ev -4.7035

PM7_Electronigativity_ev 4.7035

PM7_Back_Donation_Energy_ev -0.940875

PM7_Electrophilicity_ev 2.9391407267171514

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

SMILES c1ccc2c(c1)c3c([nH]2)CCN(C3)S(=O)(=O)c4cccnc4

Canonical_SMILES O=S(=O)(c1cccnc1)N1CCc2c(C1)c1ccccc1[nH]2

InChI 1/C16H15N3O2S/c20-22(21,12-4-3-8-17-10-12)19-9-7-16-14(11-19)13-5-1-2-6-15(13)18-16/h1-6,8,10,18H,7,9,11H2

InChI_3D 1S/C16H15N3O2S/c20-22(21,12-4-3-8-17-10-12)19-9-7-16-14(11-19)13-5-1-2-6-15(13)18-16/h1-6,8,10,18H,7,9,11H2

AuxInfo 1/0/N:1,2,3,6,4,5,15,7,16,8,14,12,9,10,11,13,17,18,19,20,21,22/E:(20,21)/CRV:22.6/rA:37cCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;s9;d5s9;s6d8;d10;s10;s13;s15;d7s8;s11s13;s14s16;;;s12s19d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s18;/rC:.3065,-.9587,0;;7.5932,-3.0339,0;1.2916,-1.175,0;.6786,.7423,0;6.9277,-2.2874,0;7.2752,-3.9874,0;5.6293,-3.4384,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;5.9474,-2.4849,0;3.2835,.528,0;3.631,-1.1862,0;4.2719,.7349,0;4.9434,-.0258,0;6.2916,-4.1945,0;2.4666,1.122,0;4.6229,-.9863,0;4.5358,-2.3978,0;6.0344,-1.0734,0;5.2851,-1.7356,0;-.0302,-1.3284,0;-.4884,.107,0;8.083,-2.933,0;1.4445,-1.651,0;.527,1.2188,0;7.0859,-1.8131,0;7.6079,-4.3606,0;5.1392,-3.5371,0;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;2.4659,1.622,0;

Duplicates CHEMBL5199208

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199208.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199208.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199208.sdf

Formula	C₁₆H₁₅N₃O₂S
MW	313.37
InChIKey	ZZFUAINGWBBEPT-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	3.3286
PSA	74.44
MR	88.1447
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.58761
PM7_Total_Energy_ev	-3492.51857
PM7_Electronic_Energy_ev	-25563.24707
PM7_Dipole_Debye	7.19467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.467
PM7_LUMO_Energy_ev	-0.94
PM7_COSMO_Area_square_ang	306.77
PM7_COSMO_Volue_cubic_ang	346.56
PM7_Electron_Affinity_ev	0.94
PM7_Ionization_Energy_ev	8.467
PM7_Energy_Gap_ev	7.527
PM7_Global_Hardness_ev	3.7635
PM7_Global_Softness_ev	0.26571011026969577
PM7_Chemical_Potential_ev	-4.7035
PM7_Electronigativity_ev	4.7035
PM7_Back_Donation_Energy_ev	-0.940875
PM7_Electrophilicity_ev	2.9391407267171514
OPENEYE_Name	(2~{S})-2-(3-pyridylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILES	c1ccc2c(c1)c3c([nH]2)CCN(C3)S(=O)(=O)c4cccnc4
Canonical_SMILES	O=S(=O)(c1cccnc1)N1CCc2c(C1)c1ccccc1[nH]2
InChI	1/C16H15N3O2S/c20-22(21,12-4-3-8-17-10-12)19-9-7-16-14(11-19)13-5-1-2-6-15(13)18-16/h1-6,8,10,18H,7,9,11H2
InChI_3D	1S/C16H15N3O2S/c20-22(21,12-4-3-8-17-10-12)19-9-7-16-14(11-19)13-5-1-2-6-15(13)18-16/h1-6,8,10,18H,7,9,11H2
AuxInfo	1/0/N:1,2,3,6,4,5,15,7,16,8,14,12,9,10,11,13,17,18,19,20,21,22/E:(20,21)/CRV:22.6/rA:37cCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;s9;d5s9;s6d8;d10;s10;s13;s15;d7s8;s11s13;s14s16;;;s12s19d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s18;/rC:.3065,-.9587,0;;7.5932,-3.0339,0;1.2916,-1.175,0;.6786,.7423,0;6.9277,-2.2874,0;7.2752,-3.9874,0;5.6293,-3.4384,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;5.9474,-2.4849,0;3.2835,.528,0;3.631,-1.1862,0;4.2719,.7349,0;4.9434,-.0258,0;6.2916,-4.1945,0;2.4666,1.122,0;4.6229,-.9863,0;4.5358,-2.3978,0;6.0344,-1.0734,0;5.2851,-1.7356,0;-.0302,-1.3284,0;-.4884,.107,0;8.083,-2.933,0;1.4445,-1.651,0;.527,1.2188,0;7.0859,-1.8131,0;7.6079,-4.3606,0;5.1392,-3.5371,0;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;2.4659,1.622,0;
Duplicates	CHEMBL5199208
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199208.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199208.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199208.sdf