CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186629 (2528486)

Formula C₁₇H₁₈N₄O₃S

MW 358.41

InChIKey AVQPVPOYFNQPRU-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 4.0677

PSA 94.49

MR 96.0967

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.85956

PM7_Total_Energy_ev -4135.35569

PM7_Electronic_Energy_ev -31807.71742

PM7_Dipole_Debye 2.89872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.951

PM7_LUMO_Energy_ev -0.799

PM7_COSMO_Area_square_ang 362.75

PM7_COSMO_Volue_cubic_ang 405.28

PM7_Electron_Affinity_ev 0.799

PM7_Ionization_Energy_ev 7.951

PM7_Energy_Gap_ev 7.152

PM7_Global_Hardness_ev 3.576

PM7_Global_Softness_ev 0.2796420581655481

PM7_Chemical_Potential_ev -4.375

PM7_Electronigativity_ev 4.375

PM7_Back_Donation_Energy_ev -0.894

PM7_Electrophilicity_ev 2.676261884787472

OPENEYE_Name 1-cyclopropylsulfonyl-~{N}-(2-ethoxyphenyl)pyrazolo[4,3-b]pyridin-3-amine

SMILES c1ccc(c(c1)Nc2c3c(cccn3)n(n2)S(=O)(=O)C4CC4)OCC

Canonical_SMILES CCOc1ccccc1Nc1nn(c2c1nccc2)S(=O)(=O)C1CC1

InChI 1/C17H18N4O3S/c1-2-24-15-8-4-3-6-13(15)19-17-16-14(7-5-11-18-16)21(20-17)25(22,23)12-9-10-12/h3-8,11-12H,2,9-10H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C17H18N4O3S/c1-2-24-15-8-4-3-6-13(15)19-17-16-14(7-5-11-18-16)21(20-17)25(22,23)12-9-10-12/h3-8,11-12H,2,9-10H2,1H3,(H,19,20)

AuxInfo 1/1/N:16,17,1,2,3,5,4,6,13,14,7,15,10,9,11,8,12,18,21,19,20,22,23,24,25/E:(9,10)(22,23)/F:m/E:m/CRV:25.6/rA:43nCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4d8;d5;d6s10;s8;;s13;s13s14;;s16;d7s8;d12;s9s19;s10s12;;;s11s17;s15s20d22d23;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s21;/rC:5.6295,-1.9364,0;5.9441,-2.8857,0;;.868,.5079,0;4.6513,-1.7285,0;5.2736,-3.6346,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;3.9809,-2.4774,0;4.2886,-3.4343,0;2.6938,-1.3184,0;4.5359,2.7876,0;4.1617,3.715,0;3.5437,2.9264,0;1.164,-4.3281,0;2.1427,-4.5331,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,.311,0;3.0028,-2.2695,0;3.9539,.953,0;2.0518,1.5711,0;3.1214,-4.7382,0;3.0029,1.262,0;5.963,-1.5638,0;6.4336,-2.9875,0;-.4337,.2487,0;.868,1.0079,0;4.4961,-1.2532,0;5.4309,-4.1092,0;-.4327,-1.2564,0;5.025,2.8916,0;4.5535,2.2879,0;3.8275,4.0869,0;4.5859,3.9796,0;3.1024,3.1614,0;1.2665,-3.8387,0;1.0614,-4.8174,0;.6746,-4.2255,0;2.2452,-4.0438,0;2.0402,-5.0225,0;2.6682,-2.641,0;

Duplicates CHEMBL5186629

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186629.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186629.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186629.sdf

Formula	C₁₇H₁₈N₄O₃S
MW	358.41
InChIKey	AVQPVPOYFNQPRU-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	4.0677
PSA	94.49
MR	96.0967
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.85956
PM7_Total_Energy_ev	-4135.35569
PM7_Electronic_Energy_ev	-31807.71742
PM7_Dipole_Debye	2.89872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.951
PM7_LUMO_Energy_ev	-0.799
PM7_COSMO_Area_square_ang	362.75
PM7_COSMO_Volue_cubic_ang	405.28
PM7_Electron_Affinity_ev	0.799
PM7_Ionization_Energy_ev	7.951
PM7_Energy_Gap_ev	7.152
PM7_Global_Hardness_ev	3.576
PM7_Global_Softness_ev	0.2796420581655481
PM7_Chemical_Potential_ev	-4.375
PM7_Electronigativity_ev	4.375
PM7_Back_Donation_Energy_ev	-0.894
PM7_Electrophilicity_ev	2.676261884787472
OPENEYE_Name	1-cyclopropylsulfonyl-~{N}-(2-ethoxyphenyl)pyrazolo[4,3-b]pyridin-3-amine
SMILES	c1ccc(c(c1)Nc2c3c(cccn3)n(n2)S(=O)(=O)C4CC4)OCC
Canonical_SMILES	CCOc1ccccc1Nc1nn(c2c1nccc2)S(=O)(=O)C1CC1
InChI	1/C17H18N4O3S/c1-2-24-15-8-4-3-6-13(15)19-17-16-14(7-5-11-18-16)21(20-17)25(22,23)12-9-10-12/h3-8,11-12H,2,9-10H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C17H18N4O3S/c1-2-24-15-8-4-3-6-13(15)19-17-16-14(7-5-11-18-16)21(20-17)25(22,23)12-9-10-12/h3-8,11-12H,2,9-10H2,1H3,(H,19,20)
AuxInfo	1/1/N:16,17,1,2,3,5,4,6,13,14,7,15,10,9,11,8,12,18,21,19,20,22,23,24,25/E:(9,10)(22,23)/F:m/E:m/CRV:25.6/rA:43nCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4d8;d5;d6s10;s8;;s13;s13s14;;s16;d7s8;d12;s9s19;s10s12;;;s11s17;s15s20d22d23;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s21;/rC:5.6295,-1.9364,0;5.9441,-2.8857,0;;.868,.5079,0;4.6513,-1.7285,0;5.2736,-3.6346,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;3.9809,-2.4774,0;4.2886,-3.4343,0;2.6938,-1.3184,0;4.5359,2.7876,0;4.1617,3.715,0;3.5437,2.9264,0;1.164,-4.3281,0;2.1427,-4.5331,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,.311,0;3.0028,-2.2695,0;3.9539,.953,0;2.0518,1.5711,0;3.1214,-4.7382,0;3.0029,1.262,0;5.963,-1.5638,0;6.4336,-2.9875,0;-.4337,.2487,0;.868,1.0079,0;4.4961,-1.2532,0;5.4309,-4.1092,0;-.4327,-1.2564,0;5.025,2.8916,0;4.5535,2.2879,0;3.8275,4.0869,0;4.5859,3.9796,0;3.1024,3.1614,0;1.2665,-3.8387,0;1.0614,-4.8174,0;.6746,-4.2255,0;2.2452,-4.0438,0;2.0402,-5.0225,0;2.6682,-2.641,0;
Duplicates	CHEMBL5186629
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186629.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186629.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186629.sdf