CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197360 (2540230)

Formula C₁₇H₁₇N₃O₄S

MW 359.4

InChIKey IONJGLRMLNKQBY-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.61

logP 3.543

PSA 109.53

MR 93.1314

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.46571

PM7_Total_Energy_ev -4233.26513

PM7_Electronic_Energy_ev -30543.07717

PM7_Dipole_Debye 5.32458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.216

PM7_LUMO_Energy_ev -1.079

PM7_COSMO_Area_square_ang 363.79

PM7_COSMO_Volue_cubic_ang 404.56

PM7_Electron_Affinity_ev 1.079

PM7_Ionization_Energy_ev 9.216

PM7_Energy_Gap_ev 8.137

PM7_Global_Hardness_ev 4.0685

PM7_Global_Softness_ev 0.24579083200196633

PM7_Chemical_Potential_ev -5.1475

PM7_Electronigativity_ev 5.1475

PM7_Back_Donation_Energy_ev -1.017125

PM7_Electrophilicity_ev 3.2563298820204007

OPENEYE_Name 2-[[4-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylamino]ethyl acetate

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

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

InChI 1/C17H17N3O4S/c1-12(21)24-11-10-20-25(22,23)14-4-2-13(3-5-14)15-6-8-18-17-16(15)7-9-19-17/h2-9,20H,10-11H2,1H3,(H,18,19)/f/h19H

InChI_3D 1S/C17H17N3O4S/c1-12(21)24-11-10-20-25(22,23)14-4-2-13(3-5-14)15-6-8-18-17-16(15)7-9-19-17/h2-9,20H,10-11H2,1H3,(H,18,19)

AuxInfo 1/1/N:15,1,2,3,4,5,6,7,8,16,17,14,10,12,11,9,13,18,19,20,21,22,23,24,25/E:(2,3)(4,5)(22,23)/F:m/E:m/CRV:25.6/rA:42nCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6;s6;s1d2;s5d9s10;s3d4;s9;;s14;;s16;s7d13;s8s13;s16;d14;;;s14s17;s12s20d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s19;s20;/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;3.4661,8.0183,0;4.3321,8.5183,0;1.734,6.0183,0;2.6001,6.5183,0;.868,-1.5037,0;2.6938,-1.3184,0;.868,5.5183,0;2.6001,8.5183,0;-.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;4.0821,8.9513,0;4.5821,8.0853,0;4.7651,8.7683,0;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;

Duplicates CHEMBL5197360

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197360.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197360.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197360.sdf

Formula	C₁₇H₁₇N₃O₄S
MW	359.4
InChIKey	IONJGLRMLNKQBY-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.61
logP	3.543
PSA	109.53
MR	93.1314
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.46571
PM7_Total_Energy_ev	-4233.26513
PM7_Electronic_Energy_ev	-30543.07717
PM7_Dipole_Debye	5.32458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.216
PM7_LUMO_Energy_ev	-1.079
PM7_COSMO_Area_square_ang	363.79
PM7_COSMO_Volue_cubic_ang	404.56
PM7_Electron_Affinity_ev	1.079
PM7_Ionization_Energy_ev	9.216
PM7_Energy_Gap_ev	8.137
PM7_Global_Hardness_ev	4.0685
PM7_Global_Softness_ev	0.24579083200196633
PM7_Chemical_Potential_ev	-5.1475
PM7_Electronigativity_ev	5.1475
PM7_Back_Donation_Energy_ev	-1.017125
PM7_Electrophilicity_ev	3.2563298820204007
OPENEYE_Name	2-[[4-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylamino]ethyl acetate
SMILES	c1cc(ccc1c2ccnc3c2cc[nH]3)S(=O)(=O)NCCOC(=O)C
Canonical_SMILES	CC(=O)OCCNS(=O)(=O)c1ccc(cc1)c1ccnc2c1cc[nH]2
InChI	1/C17H17N3O4S/c1-12(21)24-11-10-20-25(22,23)14-4-2-13(3-5-14)15-6-8-18-17-16(15)7-9-19-17/h2-9,20H,10-11H2,1H3,(H,18,19)/f/h19H
InChI_3D	1S/C17H17N3O4S/c1-12(21)24-11-10-20-25(22,23)14-4-2-13(3-5-14)15-6-8-18-17-16(15)7-9-19-17/h2-9,20H,10-11H2,1H3,(H,18,19)
AuxInfo	1/1/N:15,1,2,3,4,5,6,7,8,16,17,14,10,12,11,9,13,18,19,20,21,22,23,24,25/E:(2,3)(4,5)(22,23)/F:m/E:m/CRV:25.6/rA:42nCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6;s6;s1d2;s5d9s10;s3d4;s9;;s14;;s16;s7d13;s8s13;s16;d14;;;s14s17;s12s20d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s19;s20;/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;3.4661,8.0183,0;4.3321,8.5183,0;1.734,6.0183,0;2.6001,6.5183,0;.868,-1.5037,0;2.6938,-1.3184,0;.868,5.5183,0;2.6001,8.5183,0;-.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;4.0821,8.9513,0;4.5821,8.0853,0;4.7651,8.7683,0;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;
Duplicates	CHEMBL5197360
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197360.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197360.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197360.sdf