CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194846 (2537491)

Formula C₂₅H₂₆N₄O₃S

MW 462.57

InChIKey KILRGYABEVRXLT-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 1

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 3.96

logP 5.8841

PSA 103.54

MR 132.659

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.62807

PM7_Total_Energy_ev -5228.14466

PM7_Electronic_Energy_ev -42812.29815

PM7_Dipole_Debye 5.66867

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.734

PM7_LUMO_Energy_ev -1.192

PM7_COSMO_Area_square_ang 475.9

PM7_COSMO_Volue_cubic_ang 535.85

PM7_Electron_Affinity_ev 1.192

PM7_Ionization_Energy_ev 7.734

PM7_Energy_Gap_ev 6.542

PM7_Global_Hardness_ev 3.271

PM7_Global_Softness_ev 0.3057169061449098

PM7_Chemical_Potential_ev -4.463

PM7_Electronigativity_ev 4.463

PM7_Back_Donation_Energy_ev -0.81775

PM7_Electrophilicity_ev 3.0446910730663403

OPENEYE_Name ~{N}-[4-(dimethylamino)phenyl]-5-(4-isopropylsulfonylphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-2-carboxamide

SMILES c1cc(ccc1c2cc3cc([nH]c3nc2)C(=O)Nc4ccc(cc4)N(C)C)S(=O)(=O)C(C)C

Canonical_SMILES O=C(c1cc2c([nH]1)ncc(c2)c1ccc(cc1)S(=O)(=O)C(C)C)Nc1ccc(cc1)N(C)C

InChI 1/C25H26N4O3S/c1-16(2)33(31,32)22-11-5-17(6-12-22)19-13-18-14-23(28-24(18)26-15-19)25(30)27-20-7-9-21(10-8-20)29(3)4/h5-16H,1-4H3,(H,26,28)(H,27,30)/f/h27-28H

InChI_3D 1S/C25H26N4O3S/c1-16(2)33(31,32)22-11-5-17(6-12-22)19-13-18-14-23(28-24(18)26-15-19)25(30)27-20-7-9-21(10-8-20)29(3)4/h5-16H,1-4H3,(H,26,28)(H,27,30)

AuxInfo 1/1/N:21,22,23,24,1,2,3,4,5,6,7,8,9,10,11,25,13,12,14,15,16,17,18,19,20,26,28,27,29,30,31,32,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(31,32)/F:m/E:m/CRV:33.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;;;d9s10;s1d2;s9d11s13;s3d4;s5d6;s7d8;d10;s12;s18;;;;;s21s22;s11d19;s18s19;s15s20;s16s23s24;d20;;;s17s25d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s27;s28;/rC:-.8675,2.5033,0;-1.7306,.9982,0;6.2833,.5009,0;6.2832,2.2359,0;7.2885,.501,0;7.2884,2.236,0;-1.7395,3.0034,0;-2.6026,1.4983,0;.868,1.5137,0;2.6938,1.3168,0;;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;5.7857,1.3684,0;7.7961,1.3685,0;-2.6115,2.5034,0;3.2858,.5022,0;1.736,-.0013,0;4.2858,.5023,0;-5.2139,3.9958,0;-4.8439,2.6309,0;9.2961,2.2346,0;9.2962,.5026,0;-4.3464,3.4984,0;.868,-.4979,0;2.6938,-.3126,0;4.7857,1.3683,0;8.7961,1.3685,0;4.7859,-.3637,0;-2.9815,3.8684,0;-3.9764,2.1334,0;-3.4789,3.0009,0;-.4348,2.7539,0;-1.7284,.4982,0;6.0327,.0682,0;6.0325,2.6685,0;7.5372,.0672,0;7.5371,2.6697,0;-1.7395,3.5034,0;-3.0341,1.2458,0;.868,2.0137,0;2.8483,1.7923,0;-.4327,-.2506,0;-4.9651,4.4296,0;-5.4626,3.5621,0;-5.6476,4.2446,0;-4.4101,2.3821,0;-5.2776,2.8796,0;-5.0926,2.1971,0;8.8631,2.4846,0;9.7291,1.9846,0;9.5461,2.6676,0;9.7292,.7526,0;8.8632,.2525,0;9.5462,.0696,0;-4.0977,3.9321,0;2.8483,-.7881,0;4.5357,1.8013,0;

Duplicates CHEMBL5194846

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194846.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194846.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194846.sdf

Formula	C₂₅H₂₆N₄O₃S
MW	462.57
InChIKey	KILRGYABEVRXLT-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	1
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	3.96
logP	5.8841
PSA	103.54
MR	132.659
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.62807
PM7_Total_Energy_ev	-5228.14466
PM7_Electronic_Energy_ev	-42812.29815
PM7_Dipole_Debye	5.66867
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.734
PM7_LUMO_Energy_ev	-1.192
PM7_COSMO_Area_square_ang	475.9
PM7_COSMO_Volue_cubic_ang	535.85
PM7_Electron_Affinity_ev	1.192
PM7_Ionization_Energy_ev	7.734
PM7_Energy_Gap_ev	6.542
PM7_Global_Hardness_ev	3.271
PM7_Global_Softness_ev	0.3057169061449098
PM7_Chemical_Potential_ev	-4.463
PM7_Electronigativity_ev	4.463
PM7_Back_Donation_Energy_ev	-0.81775
PM7_Electrophilicity_ev	3.0446910730663403
OPENEYE_Name	~{N}-[4-(dimethylamino)phenyl]-5-(4-isopropylsulfonylphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILES	c1cc(ccc1c2cc3cc([nH]c3nc2)C(=O)Nc4ccc(cc4)N(C)C)S(=O)(=O)C(C)C
Canonical_SMILES	O=C(c1cc2c([nH]1)ncc(c2)c1ccc(cc1)S(=O)(=O)C(C)C)Nc1ccc(cc1)N(C)C
InChI	1/C25H26N4O3S/c1-16(2)33(31,32)22-11-5-17(6-12-22)19-13-18-14-23(28-24(18)26-15-19)25(30)27-20-7-9-21(10-8-20)29(3)4/h5-16H,1-4H3,(H,26,28)(H,27,30)/f/h27-28H
InChI_3D	1S/C25H26N4O3S/c1-16(2)33(31,32)22-11-5-17(6-12-22)19-13-18-14-23(28-24(18)26-15-19)25(30)27-20-7-9-21(10-8-20)29(3)4/h5-16H,1-4H3,(H,26,28)(H,27,30)
AuxInfo	1/1/N:21,22,23,24,1,2,3,4,5,6,7,8,9,10,11,25,13,12,14,15,16,17,18,19,20,26,28,27,29,30,31,32,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(31,32)/F:m/E:m/CRV:33.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;;;d9s10;s1d2;s9d11s13;s3d4;s5d6;s7d8;d10;s12;s18;;;;;s21s22;s11d19;s18s19;s15s20;s16s23s24;d20;;;s17s25d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s27;s28;/rC:-.8675,2.5033,0;-1.7306,.9982,0;6.2833,.5009,0;6.2832,2.2359,0;7.2885,.501,0;7.2884,2.236,0;-1.7395,3.0034,0;-2.6026,1.4983,0;.868,1.5137,0;2.6938,1.3168,0;;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;5.7857,1.3684,0;7.7961,1.3685,0;-2.6115,2.5034,0;3.2858,.5022,0;1.736,-.0013,0;4.2858,.5023,0;-5.2139,3.9958,0;-4.8439,2.6309,0;9.2961,2.2346,0;9.2962,.5026,0;-4.3464,3.4984,0;.868,-.4979,0;2.6938,-.3126,0;4.7857,1.3683,0;8.7961,1.3685,0;4.7859,-.3637,0;-2.9815,3.8684,0;-3.9764,2.1334,0;-3.4789,3.0009,0;-.4348,2.7539,0;-1.7284,.4982,0;6.0327,.0682,0;6.0325,2.6685,0;7.5372,.0672,0;7.5371,2.6697,0;-1.7395,3.5034,0;-3.0341,1.2458,0;.868,2.0137,0;2.8483,1.7923,0;-.4327,-.2506,0;-4.9651,4.4296,0;-5.4626,3.5621,0;-5.6476,4.2446,0;-4.4101,2.3821,0;-5.2776,2.8796,0;-5.0926,2.1971,0;8.8631,2.4846,0;9.7291,1.9846,0;9.5461,2.6676,0;9.7292,.7526,0;8.8632,.2525,0;9.5462,.0696,0;-4.0977,3.9321,0;2.8483,-.7881,0;4.5357,1.8013,0;
Duplicates	CHEMBL5194846
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194846.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194846.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194846.sdf