CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196958 (2539804)

Formula C₂₃H₂₁N₃O₃S

MW 419.5

InChIKey OUIQHZMEQUNMKM-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 5.8181

PSA 100.3

MR 118.452

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.17065

PM7_Total_Energy_ev -4728.98765

PM7_Electronic_Energy_ev -36832.80733

PM7_Dipole_Debye 3.37892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.146

PM7_LUMO_Energy_ev -1.365

PM7_COSMO_Area_square_ang 426.86

PM7_COSMO_Volue_cubic_ang 479.67

PM7_Electron_Affinity_ev 1.365

PM7_Ionization_Energy_ev 9.146

PM7_Energy_Gap_ev 7.781

PM7_Global_Hardness_ev 3.8905

PM7_Global_Softness_ev 0.25703637064644647

PM7_Chemical_Potential_ev -5.2555

PM7_Electronigativity_ev 5.2555

PM7_Back_Donation_Energy_ev -0.972625

PM7_Electrophilicity_ev 3.5497082958488626

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

SMILES c1ccc(cc1)NC(=O)c2cc3cc(cnc3[nH]2)c4ccc(cc4)S(=O)(=O)C(C)C

Canonical_SMILES O=C(c1[nH]c2c(c1)cc(cn2)c1ccc(cc1)S(=O)(=O)C(C)C)Nc1ccccc1

InChI 1/C23H21N3O3S/c1-15(2)30(28,29)20-10-8-16(9-11-20)18-12-17-13-21(26-22(17)24-14-18)23(27)25-19-6-4-3-5-7-19/h3-15H,1-2H3,(H,24,26)(H,25,27)/f/h25-26H

InChI_3D 1S/C23H21N3O3S/c1-15(2)30(28,29)20-10-8-16(9-11-20)18-12-17-13-21(26-22(17)24-14-18)23(27)25-19-6-4-3-5-7-19/h3-15H,1-2H3,(H,24,26)(H,25,27)

AuxInfo 1/1/N:21,22,1,2,3,6,7,4,5,8,9,10,11,12,23,14,13,15,16,17,18,19,20,24,26,25,27,28,29,30/E:(1,2)(4,5)(6,7)(8,9)(10,11)(28,29)/F:m/E:m/CRV:30.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;;d10s11;s4d5;s10d12s14;d6s7;s8d9;d11;s13;s18;;;s21s22;s12d19;s18s19;s16s20;d20;;;s17s23d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s25;s26;/rC:7.7961,1.3685,0;7.2987,.501,0;7.2986,2.236,0;-.8675,2.5033,0;-1.7306,.9982,0;6.2935,.5009,0;6.2934,2.2359,0;-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;-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;-4.3464,3.4984,0;.868,-.4979,0;2.6938,-.3126,0;4.7857,1.3683,0;4.7859,-.3637,0;-2.9815,3.8684,0;-3.9764,2.1334,0;-3.4789,3.0009,0;8.2961,1.3685,0;7.5494,.0683,0;7.5492,2.6686,0;-.4348,2.7539,0;-1.7284,.4982,0;6.0448,.0671,0;6.0447,2.6696,0;-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;-4.0977,3.9321,0;2.8483,-.7881,0;4.5357,1.8013,0;

Duplicates CHEMBL5196958

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196958.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196958.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196958.sdf

Formula	C₂₃H₂₁N₃O₃S
MW	419.5
InChIKey	OUIQHZMEQUNMKM-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	5.8181
PSA	100.3
MR	118.452
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.17065
PM7_Total_Energy_ev	-4728.98765
PM7_Electronic_Energy_ev	-36832.80733
PM7_Dipole_Debye	3.37892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.146
PM7_LUMO_Energy_ev	-1.365
PM7_COSMO_Area_square_ang	426.86
PM7_COSMO_Volue_cubic_ang	479.67
PM7_Electron_Affinity_ev	1.365
PM7_Ionization_Energy_ev	9.146
PM7_Energy_Gap_ev	7.781
PM7_Global_Hardness_ev	3.8905
PM7_Global_Softness_ev	0.25703637064644647
PM7_Chemical_Potential_ev	-5.2555
PM7_Electronigativity_ev	5.2555
PM7_Back_Donation_Energy_ev	-0.972625
PM7_Electrophilicity_ev	3.5497082958488626
OPENEYE_Name	5-(4-isopropylsulfonylphenyl)-~{N}-phenyl-1~{H}-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILES	c1ccc(cc1)NC(=O)c2cc3cc(cnc3[nH]2)c4ccc(cc4)S(=O)(=O)C(C)C
Canonical_SMILES	O=C(c1[nH]c2c(c1)cc(cn2)c1ccc(cc1)S(=O)(=O)C(C)C)Nc1ccccc1
InChI	1/C23H21N3O3S/c1-15(2)30(28,29)20-10-8-16(9-11-20)18-12-17-13-21(26-22(17)24-14-18)23(27)25-19-6-4-3-5-7-19/h3-15H,1-2H3,(H,24,26)(H,25,27)/f/h25-26H
InChI_3D	1S/C23H21N3O3S/c1-15(2)30(28,29)20-10-8-16(9-11-20)18-12-17-13-21(26-22(17)24-14-18)23(27)25-19-6-4-3-5-7-19/h3-15H,1-2H3,(H,24,26)(H,25,27)
AuxInfo	1/1/N:21,22,1,2,3,6,7,4,5,8,9,10,11,12,23,14,13,15,16,17,18,19,20,24,26,25,27,28,29,30/E:(1,2)(4,5)(6,7)(8,9)(10,11)(28,29)/F:m/E:m/CRV:30.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;;d10s11;s4d5;s10d12s14;d6s7;s8d9;d11;s13;s18;;;s21s22;s12d19;s18s19;s16s20;d20;;;s17s23d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s25;s26;/rC:7.7961,1.3685,0;7.2987,.501,0;7.2986,2.236,0;-.8675,2.5033,0;-1.7306,.9982,0;6.2935,.5009,0;6.2934,2.2359,0;-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;-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;-4.3464,3.4984,0;.868,-.4979,0;2.6938,-.3126,0;4.7857,1.3683,0;4.7859,-.3637,0;-2.9815,3.8684,0;-3.9764,2.1334,0;-3.4789,3.0009,0;8.2961,1.3685,0;7.5494,.0683,0;7.5492,2.6686,0;-.4348,2.7539,0;-1.7284,.4982,0;6.0448,.0671,0;6.0447,2.6696,0;-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;-4.0977,3.9321,0;2.8483,-.7881,0;4.5357,1.8013,0;
Duplicates	CHEMBL5196958
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196958.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196958.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196958.sdf