CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189608_t1 (2531701)

Formula C₂₅H₂₄N₄O₃S

MW 460.55

InChIKey KISQAWFSIFGIRV-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 5.0669

PSA 104.4

MR 131.025

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.43327

PM7_Total_Energy_ev -5199.97341

PM7_Electronic_Energy_ev -46992.6643

PM7_Dipole_Debye 7.24727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.509

PM7_LUMO_Energy_ev -1.612

PM7_COSMO_Area_square_ang 434.23

PM7_COSMO_Volue_cubic_ang 534.85

PM7_Electron_Affinity_ev 1.612

PM7_Ionization_Energy_ev 9.509

PM7_Energy_Gap_ev 7.897

PM7_Global_Hardness_ev 3.9485

PM7_Global_Softness_ev 0.2532607319235153

PM7_Chemical_Potential_ev -5.5605

PM7_Electronigativity_ev 5.5605

PM7_Back_Donation_Energy_ev -0.987125

PM7_Electrophilicity_ev 3.9153045776877295

OPENEYE_Name [5-(4-methylsulfonylphenyl)-2~{H}-pyrazolo[3,4-b]pyridin-3-yl]-(4-phenyl-1-piperidyl)methanone

SMILES c1ccc(cc1)C2CCN(CC2)C(=O)c3c4cc(cnc4n[nH]3)c5ccc(cc5)S(=O)(=O)C

Canonical_SMILES O=C(c1[nH]nc2c1cc(cn2)c1ccc(cc1)S(=O)(=O)C)N1CCC(CC1)c1ccccc1

InChI 1/C25H24N4O3S/c1-33(31,32)21-9-7-18(8-10-21)20-15-22-23(27-28-24(22)26-16-20)25(30)29-13-11-19(12-14-29)17-5-3-2-4-6-17/h2-10,15-16,19H,11-14H2,1H3,(H,26,27,28)/f/h27H

InChI_3D 1S/C25H24N4O3S/c1-33(31,32)21-9-7-18(8-10-21)20-15-22-23(27-28-24(22)26-16-20)25(30)29-13-11-19(12-14-29)17-5-3-2-4-6-17/h2-10,15-16,19H,11-14H2,1H3,(H,26,27,28)

AuxInfo 1/1/N:25,1,2,3,6,7,4,5,8,9,20,21,22,23,10,11,15,13,24,14,16,12,17,18,19,26,27,28,29,30,31,32,33/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(31,32)/F:m/E:m/CRV:33.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s10;s4d5;d10s11s13;d6s7;s8d9;d12;s12;s17;;;s20;s21;s15s20s21;;d11s18;s17;d18s27;s19s22s23;d19;;;s16s25d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s27;/rC:9.2694,1.1313,0;9.2364,2.1308,0;8.4233,.5982,0;-.8675,2.5033,0;-1.7306,.9982,0;8.3485,2.6019,0;7.5354,1.0692,0;-1.7395,3.0034,0;-2.6026,1.4983,0;.868,1.5137,0;;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;7.4934,2.0735,0;-2.6115,2.5034,0;2.6938,1.3168,0;1.736,-.0013,0;3.0029,2.2678,0;5.2805,3.6388,0;5.6412,1.9417,0;4.2973,3.4298,0;4.6579,1.7327,0;5.9475,2.8936,0;-4.3464,3.4984,0;.868,-.4979,0;3.2858,.5022,0;2.6938,-.3126,0;3.981,2.4757,0;2.3337,3.011,0;-2.9815,3.8684,0;-3.9764,2.1334,0;-3.4789,3.0009,0;9.7111,.897,0;9.6606,2.3956,0;8.442,.0985,0;-.4348,2.7539,0;-1.7284,.4982,0;8.332,3.1016,0;7.1124,.8026,0;-1.7395,3.5034,0;-3.0341,1.2458,0;.868,2.0137,0;-.4327,-.2506,0;5.7051,3.9029,0;5.0937,4.1026,0;5.6591,1.442,0;6.1365,1.873,0;4.2808,3.9295,0;3.8024,3.5014,0;4.235,1.4661,0;4.8461,1.2695,0;6.2557,3.2873,0;-4.0977,3.9321,0;-4.7801,3.7471,0;-4.5951,3.0646,0;3.7858,.5022,0;

Duplicates CHEMBL5189608_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189608_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189608_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189608_t1.sdf

Formula	C₂₅H₂₄N₄O₃S
MW	460.55
InChIKey	KISQAWFSIFGIRV-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	5.0669
PSA	104.4
MR	131.025
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.43327
PM7_Total_Energy_ev	-5199.97341
PM7_Electronic_Energy_ev	-46992.6643
PM7_Dipole_Debye	7.24727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.509
PM7_LUMO_Energy_ev	-1.612
PM7_COSMO_Area_square_ang	434.23
PM7_COSMO_Volue_cubic_ang	534.85
PM7_Electron_Affinity_ev	1.612
PM7_Ionization_Energy_ev	9.509
PM7_Energy_Gap_ev	7.897
PM7_Global_Hardness_ev	3.9485
PM7_Global_Softness_ev	0.2532607319235153
PM7_Chemical_Potential_ev	-5.5605
PM7_Electronigativity_ev	5.5605
PM7_Back_Donation_Energy_ev	-0.987125
PM7_Electrophilicity_ev	3.9153045776877295
OPENEYE_Name	[5-(4-methylsulfonylphenyl)-2~{H}-pyrazolo[3,4-b]pyridin-3-yl]-(4-phenyl-1-piperidyl)methanone
SMILES	c1ccc(cc1)C2CCN(CC2)C(=O)c3c4cc(cnc4n[nH]3)c5ccc(cc5)S(=O)(=O)C
Canonical_SMILES	O=C(c1[nH]nc2c1cc(cn2)c1ccc(cc1)S(=O)(=O)C)N1CCC(CC1)c1ccccc1
InChI	1/C25H24N4O3S/c1-33(31,32)21-9-7-18(8-10-21)20-15-22-23(27-28-24(22)26-16-20)25(30)29-13-11-19(12-14-29)17-5-3-2-4-6-17/h2-10,15-16,19H,11-14H2,1H3,(H,26,27,28)/f/h27H
InChI_3D	1S/C25H24N4O3S/c1-33(31,32)21-9-7-18(8-10-21)20-15-22-23(27-28-24(22)26-16-20)25(30)29-13-11-19(12-14-29)17-5-3-2-4-6-17/h2-10,15-16,19H,11-14H2,1H3,(H,26,27,28)
AuxInfo	1/1/N:25,1,2,3,6,7,4,5,8,9,20,21,22,23,10,11,15,13,24,14,16,12,17,18,19,26,27,28,29,30,31,32,33/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(31,32)/F:m/E:m/CRV:33.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s10;s4d5;d10s11s13;d6s7;s8d9;d12;s12;s17;;;s20;s21;s15s20s21;;d11s18;s17;d18s27;s19s22s23;d19;;;s16s25d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s27;/rC:9.2694,1.1313,0;9.2364,2.1308,0;8.4233,.5982,0;-.8675,2.5033,0;-1.7306,.9982,0;8.3485,2.6019,0;7.5354,1.0692,0;-1.7395,3.0034,0;-2.6026,1.4983,0;.868,1.5137,0;;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;7.4934,2.0735,0;-2.6115,2.5034,0;2.6938,1.3168,0;1.736,-.0013,0;3.0029,2.2678,0;5.2805,3.6388,0;5.6412,1.9417,0;4.2973,3.4298,0;4.6579,1.7327,0;5.9475,2.8936,0;-4.3464,3.4984,0;.868,-.4979,0;3.2858,.5022,0;2.6938,-.3126,0;3.981,2.4757,0;2.3337,3.011,0;-2.9815,3.8684,0;-3.9764,2.1334,0;-3.4789,3.0009,0;9.7111,.897,0;9.6606,2.3956,0;8.442,.0985,0;-.4348,2.7539,0;-1.7284,.4982,0;8.332,3.1016,0;7.1124,.8026,0;-1.7395,3.5034,0;-3.0341,1.2458,0;.868,2.0137,0;-.4327,-.2506,0;5.7051,3.9029,0;5.0937,4.1026,0;5.6591,1.442,0;6.1365,1.873,0;4.2808,3.9295,0;3.8024,3.5014,0;4.235,1.4661,0;4.8461,1.2695,0;6.2557,3.2873,0;-4.0977,3.9321,0;-4.7801,3.7471,0;-4.5951,3.0646,0;3.7858,.5022,0;
Duplicates	CHEMBL5189608_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189608_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189608_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189608_t1.sdf