CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197597 (2540474)

Formula C₁₅H₁₅N₃O₃S

MW 317.36

InChIKey VELTTYCDBDMDJR-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 2.9722

PSA 103.46

MR 83.3942

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.1196

PM7_Total_Energy_ev -3665.10202

PM7_Electronic_Energy_ev -25347.86958

PM7_Dipole_Debye 7.10561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.152

PM7_LUMO_Energy_ev -0.973

PM7_COSMO_Area_square_ang 320.79

PM7_COSMO_Volue_cubic_ang 353.64

PM7_Electron_Affinity_ev 0.973

PM7_Ionization_Energy_ev 9.152

PM7_Energy_Gap_ev 8.179

PM7_Global_Hardness_ev 4.0895

PM7_Global_Softness_ev 0.2445286709866732

PM7_Chemical_Potential_ev -5.0625

PM7_Electronigativity_ev 5.0625

PM7_Back_Donation_Energy_ev -1.022375

PM7_Electrophilicity_ev 3.133501192077271

OPENEYE_Name ~{N}-(2-hydroxyethyl)-4-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide

SMILES c1cc(ccc1c2ccnc3c2cc[nH]3)S(=O)(=O)NCCO

Canonical_SMILES OCCNS(=O)(=O)c1ccc(cc1)c1ccnc2c1cc[nH]2

InChI 1/C15H15N3O3S/c19-10-9-18-22(20,21)12-3-1-11(2-4-12)13-5-7-16-15-14(13)6-8-17-15/h1-8,18-19H,9-10H2,(H,16,17)/f/h17H

InChI_3D 1S/C15H15N3O3S/c19-10-9-18-22(20,21)12-3-1-11(2-4-12)13-5-7-16-15-14(13)6-8-17-15/h1-8,18-19H,9-10H2,(H,16,17)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,14,15,10,12,11,9,13,16,17,18,21,19,20,22/E:(1,2)(3,4)(20,21)/F:m/E:m/CRV:22.6/rA:37nCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6;s6;s1d2;s5d9s10;s3d4;s9;;s14;s7d13;s8s13;s14;;;s15;s12s18d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s17;s18;s21;/rC:.0005,2.0054,0;1.7355,2.0054,0;.0005,3.0106,0;1.7355,3.0106,0;;2.6938,.311,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;.868,1.5079,0;.868,.5079,0;.868,3.5183,0;1.736,-1.0071,0;1.734,6.0183,0;2.6001,6.5183,0;.868,-1.5037,0;2.6938,-1.3184,0;.868,5.5183,0;-.132,4.5183,0;1.868,4.5183,0;3.4661,7.0183,0;.868,4.5183,0;-.4321,1.7548,0;2.1682,1.7548,0;-.4332,3.2593,0;2.1692,3.2593,0;-.4337,.2487,0;2.8483,.7865,0;-.4327,-1.2564,0;3.7858,-.5036,0;1.984,5.5853,0;1.484,6.4513,0;2.3501,6.9513,0;2.8501,6.0853,0;2.8483,-1.7939,0;.435,5.7683,0;3.4661,7.5183,0;

Duplicates CHEMBL5197597

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197597.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197597.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197597.sdf

Formula	C₁₅H₁₅N₃O₃S
MW	317.36
InChIKey	VELTTYCDBDMDJR-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	2.9722
PSA	103.46
MR	83.3942
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.1196
PM7_Total_Energy_ev	-3665.10202
PM7_Electronic_Energy_ev	-25347.86958
PM7_Dipole_Debye	7.10561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.152
PM7_LUMO_Energy_ev	-0.973
PM7_COSMO_Area_square_ang	320.79
PM7_COSMO_Volue_cubic_ang	353.64
PM7_Electron_Affinity_ev	0.973
PM7_Ionization_Energy_ev	9.152
PM7_Energy_Gap_ev	8.179
PM7_Global_Hardness_ev	4.0895
PM7_Global_Softness_ev	0.2445286709866732
PM7_Chemical_Potential_ev	-5.0625
PM7_Electronigativity_ev	5.0625
PM7_Back_Donation_Energy_ev	-1.022375
PM7_Electrophilicity_ev	3.133501192077271
OPENEYE_Name	~{N}-(2-hydroxyethyl)-4-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
SMILES	c1cc(ccc1c2ccnc3c2cc[nH]3)S(=O)(=O)NCCO
Canonical_SMILES	OCCNS(=O)(=O)c1ccc(cc1)c1ccnc2c1cc[nH]2
InChI	1/C15H15N3O3S/c19-10-9-18-22(20,21)12-3-1-11(2-4-12)13-5-7-16-15-14(13)6-8-17-15/h1-8,18-19H,9-10H2,(H,16,17)/f/h17H
InChI_3D	1S/C15H15N3O3S/c19-10-9-18-22(20,21)12-3-1-11(2-4-12)13-5-7-16-15-14(13)6-8-17-15/h1-8,18-19H,9-10H2,(H,16,17)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,14,15,10,12,11,9,13,16,17,18,21,19,20,22/E:(1,2)(3,4)(20,21)/F:m/E:m/CRV:22.6/rA:37nCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6;s6;s1d2;s5d9s10;s3d4;s9;;s14;s7d13;s8s13;s14;;;s15;s12s18d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s17;s18;s21;/rC:.0005,2.0054,0;1.7355,2.0054,0;.0005,3.0106,0;1.7355,3.0106,0;;2.6938,.311,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;.868,1.5079,0;.868,.5079,0;.868,3.5183,0;1.736,-1.0071,0;1.734,6.0183,0;2.6001,6.5183,0;.868,-1.5037,0;2.6938,-1.3184,0;.868,5.5183,0;-.132,4.5183,0;1.868,4.5183,0;3.4661,7.0183,0;.868,4.5183,0;-.4321,1.7548,0;2.1682,1.7548,0;-.4332,3.2593,0;2.1692,3.2593,0;-.4337,.2487,0;2.8483,.7865,0;-.4327,-1.2564,0;3.7858,-.5036,0;1.984,5.5853,0;1.484,6.4513,0;2.3501,6.9513,0;2.8501,6.0853,0;2.8483,-1.7939,0;.435,5.7683,0;3.4661,7.5183,0;
Duplicates	CHEMBL5197597
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197597.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197597.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197597.sdf