CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194929 (2537585)

Formula C₂₃H₂₅N₅O₃S

MW 451.54

InChIKey WOORKGCWBUHSES-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 4.4707

PSA 107.26

MR 122.181

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.05359

PM7_Total_Energy_ev -5154.72473

PM7_Electronic_Energy_ev -48485.01226

PM7_Dipole_Debye 7.2985

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.097

PM7_LUMO_Energy_ev -0.695

PM7_COSMO_Area_square_ang 401.58

PM7_COSMO_Volue_cubic_ang 542.66

PM7_Electron_Affinity_ev 0.695

PM7_Ionization_Energy_ev 9.097

PM7_Energy_Gap_ev 8.402

PM7_Global_Hardness_ev 4.201

PM7_Global_Softness_ev 0.23803856224708403

PM7_Chemical_Potential_ev -4.896

PM7_Electronigativity_ev 4.896

PM7_Back_Donation_Energy_ev -1.05025

PM7_Electrophilicity_ev 2.8529892882646988

OPENEYE_Name 4-[1-(benzenesulfonyl)indazol-3-yl]-~{N}-(3-imidazol-1-ylpropyl)butanamide

SMILES c1ccc(cc1)S(=O)(=O)n2c3ccccc3c(n2)CCCC(=O)NCCCn4ccnc4

Canonical_SMILES O=C(NCCCn1cncc1)CCCc1nn(c2c1cccc2)S(=O)(=O)c1ccccc1

InChI 1/C23H25N5O3S/c29-23(25-14-7-16-27-17-15-24-18-27)13-6-11-21-20-10-4-5-12-22(20)28(26-21)32(30,31)19-8-2-1-3-9-19/h1-5,8-10,12,15,17-18H,6-7,11,13-14,16H2,(H,25,29)/f/h25H

InChI_3D 1S/C23H25N5O3S/c29-23(25-14-7-16-27-17-15-24-18-27)13-6-11-21-20-10-4-5-12-22(20)28(26-21)32(30,31)19-8-2-1-3-9-19/h1-5,8-10,12,15,17-18H,6-7,11,13-14,16H2,(H,25,29)

AuxInfo 1/1/N:1,4,5,2,3,20,21,8,9,6,18,7,19,23,10,22,11,12,15,13,16,14,17,24,28,25,26,27,29,30,31,32/E:(2,3)(8,9)(30,31)/F:m/E:m/CRV:32.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d10;;d6;d7s13;d8s9;s13;;s16;s17;s18s19;;s21;s21;s10d12;d16;s11s12s22;s14s25;s17s23;d17;;;s15s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s28;/rC:3.9332,5.1309,0;;0,1.0058,0;4.6045,4.3896,0;2.9544,4.9258,0;.868,-.4979,0;.868,1.5137,0;4.2938,3.4336,0;2.6438,3.9698,0;6.1416,-9.751,0;5.5573,-8.9394,0;7.0984,-8.4414,0;1.736,-.0013,0;1.736,1.0058,0;3.3119,3.2189,0;2.6938,-.3126,0;3.9297,-4.1169,0;3.0028,-1.2637,0;3.6207,-3.1658,0;3.3117,-2.2147,0;5.5258,-6.227,0;5.8347,-7.1781,0;5.2168,-5.2759,0;7.0945,-9.443,0;3.2858,.5022,0;6.1437,-8.1291,0;2.6938,1.3168,0;4.9078,-4.3248,0;3.2605,-4.86,0;3.9539,1.9588,0;2.0518,2.5769,0;3.0029,2.2678,0;4.0877,5.6064,0;-.4327,-.2506,0;-.4337,1.2545,0;5.0934,4.4943,0;2.6204,5.2979,0;.8677,-.9979,0;.868,2.0137,0;4.6295,3.063,0;2.1544,3.8673,0;5.9857,-10.226,0;5.0573,-8.9388,0;7.5037,-8.1487,0;3.4783,-1.1092,0;2.5272,-1.4182,0;3.1452,-3.3203,0;4.0962,-3.0113,0;3.7873,-2.0603,0;2.8362,-2.3692,0;5.0502,-6.3815,0;6.0013,-6.0725,0;6.3103,-7.0236,0;5.3592,-7.3325,0;4.7413,-5.4304,0;5.6923,-5.1214,0;5.2424,-3.9533,0;

Duplicates CHEMBL5194929

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194929.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194929.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194929.sdf

Formula	C₂₃H₂₅N₅O₃S
MW	451.54
InChIKey	WOORKGCWBUHSES-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	4.4707
PSA	107.26
MR	122.181
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.05359
PM7_Total_Energy_ev	-5154.72473
PM7_Electronic_Energy_ev	-48485.01226
PM7_Dipole_Debye	7.2985
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.097
PM7_LUMO_Energy_ev	-0.695
PM7_COSMO_Area_square_ang	401.58
PM7_COSMO_Volue_cubic_ang	542.66
PM7_Electron_Affinity_ev	0.695
PM7_Ionization_Energy_ev	9.097
PM7_Energy_Gap_ev	8.402
PM7_Global_Hardness_ev	4.201
PM7_Global_Softness_ev	0.23803856224708403
PM7_Chemical_Potential_ev	-4.896
PM7_Electronigativity_ev	4.896
PM7_Back_Donation_Energy_ev	-1.05025
PM7_Electrophilicity_ev	2.8529892882646988
OPENEYE_Name	4-[1-(benzenesulfonyl)indazol-3-yl]-~{N}-(3-imidazol-1-ylpropyl)butanamide
SMILES	c1ccc(cc1)S(=O)(=O)n2c3ccccc3c(n2)CCCC(=O)NCCCn4ccnc4
Canonical_SMILES	O=C(NCCCn1cncc1)CCCc1nn(c2c1cccc2)S(=O)(=O)c1ccccc1
InChI	1/C23H25N5O3S/c29-23(25-14-7-16-27-17-15-24-18-27)13-6-11-21-20-10-4-5-12-22(20)28(26-21)32(30,31)19-8-2-1-3-9-19/h1-5,8-10,12,15,17-18H,6-7,11,13-14,16H2,(H,25,29)/f/h25H
InChI_3D	1S/C23H25N5O3S/c29-23(25-14-7-16-27-17-15-24-18-27)13-6-11-21-20-10-4-5-12-22(20)28(26-21)32(30,31)19-8-2-1-3-9-19/h1-5,8-10,12,15,17-18H,6-7,11,13-14,16H2,(H,25,29)
AuxInfo	1/1/N:1,4,5,2,3,20,21,8,9,6,18,7,19,23,10,22,11,12,15,13,16,14,17,24,28,25,26,27,29,30,31,32/E:(2,3)(8,9)(30,31)/F:m/E:m/CRV:32.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d10;;d6;d7s13;d8s9;s13;;s16;s17;s18s19;;s21;s21;s10d12;d16;s11s12s22;s14s25;s17s23;d17;;;s15s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s28;/rC:3.9332,5.1309,0;;0,1.0058,0;4.6045,4.3896,0;2.9544,4.9258,0;.868,-.4979,0;.868,1.5137,0;4.2938,3.4336,0;2.6438,3.9698,0;6.1416,-9.751,0;5.5573,-8.9394,0;7.0984,-8.4414,0;1.736,-.0013,0;1.736,1.0058,0;3.3119,3.2189,0;2.6938,-.3126,0;3.9297,-4.1169,0;3.0028,-1.2637,0;3.6207,-3.1658,0;3.3117,-2.2147,0;5.5258,-6.227,0;5.8347,-7.1781,0;5.2168,-5.2759,0;7.0945,-9.443,0;3.2858,.5022,0;6.1437,-8.1291,0;2.6938,1.3168,0;4.9078,-4.3248,0;3.2605,-4.86,0;3.9539,1.9588,0;2.0518,2.5769,0;3.0029,2.2678,0;4.0877,5.6064,0;-.4327,-.2506,0;-.4337,1.2545,0;5.0934,4.4943,0;2.6204,5.2979,0;.8677,-.9979,0;.868,2.0137,0;4.6295,3.063,0;2.1544,3.8673,0;5.9857,-10.226,0;5.0573,-8.9388,0;7.5037,-8.1487,0;3.4783,-1.1092,0;2.5272,-1.4182,0;3.1452,-3.3203,0;4.0962,-3.0113,0;3.7873,-2.0603,0;2.8362,-2.3692,0;5.0502,-6.3815,0;6.0013,-6.0725,0;6.3103,-7.0236,0;5.3592,-7.3325,0;4.7413,-5.4304,0;5.6923,-5.1214,0;5.2424,-3.9533,0;
Duplicates	CHEMBL5194929
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194929.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194929.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194929.sdf