CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187090_p7 (2528979)

Formula C₂₁H₂₅N₄O₃S

MW 413.51

InChIKey ZSTOXDAGPJCNHY-FYBVRYJXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 2

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 1.33

logP 3.5819

PSA 95.95

MR 121.324

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.8717

PM7_Total_Energy_ev -4716.88966

PM7_Electronic_Energy_ev -38073.10887

PM7_Dipole_Debye 33.73208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.428

PM7_LUMO_Energy_ev -4.083

PM7_COSMO_Area_square_ang 421.9

PM7_COSMO_Volue_cubic_ang 479.22

PM7_Electron_Affinity_ev 4.083

PM7_Ionization_Energy_ev 11.428

PM7_Energy_Gap_ev 7.345

PM7_Global_Hardness_ev 3.6725

PM7_Global_Softness_ev 0.27229407760381213

PM7_Chemical_Potential_ev -7.7555

PM7_Electronigativity_ev 7.7555

PM7_Back_Donation_Energy_ev -0.918125

PM7_Electrophilicity_ev 8.18894217154527

OPENEYE_Name (4-ethylpiperazin-4-ium-1-yl)-[5-(4-methylsulfonylphenyl)-1~{H}-pyrrolo[2,3-b]pyridin-2-yl]methanone

SMILES c1cc(ccc1c2cc3cc([nH]c3nc2)C(=O)N4CC[NH+](CC4)CC)S(=O)(=O)C

Canonical_SMILES CC[NH+]1CCN(CC1)C(=O)c1cc2c([nH]1)ncc(c2)c1ccc(cc1)S(=O)(=O)C

InChI 1/C21H24N4O3S/c1-3-24-8-10-25(11-9-24)21(26)19-13-16-12-17(14-22-20(16)23-19)15-4-6-18(7-5-15)29(2,27)28/h4-7,12-14H,3,8-11H2,1-2H3,(H,22,23)/p+1/fC21H25N4O3S/h23-24H/q+1

InChI_3D 1S/C21H24N4O3S/c1-3-24-8-10-25(11-9-24)21(26)19-13-16-12-17(14-22-20(16)23-19)15-4-6-18(7-5-15)29(2,27)28/h4-7,12-14H,3,8-11H2,1-2H3,(H,22,23)/p+1

AuxInfo 1/1/N:19,20,21,1,2,3,4,17,18,15,16,5,6,7,9,8,10,11,12,13,14,22,23,25,24,26,27,28,29/E:(4,5)(6,7)(8,9)(10,11)(27,28)/F:m/E:m/CRV:29.6/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5s6;s1d2;s5d7s9;s3d4;d6;s8;s12;;;s15;s16;;;s19;s7d13;s12s13;s14s15s16;s17s18s21;d14;;;s11s20d27d28;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;s25;/rC:-.8675,2.5033,0;-1.7306,.9982,0;-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;-2.6115,2.5034,0;3.2858,.5022,0;1.736,-.0013,0;4.2858,.5023,0;5.7858,-.3609,0;4.2835,-1.2284,0;6.2884,-1.2313,0;4.7861,-2.0988,0;8.3771,-3.04,0;-4.3464,3.4984,0;7.4367,-2.6998,0;.868,-.4979,0;2.6938,-.3126,0;4.7859,-.3637,0;5.7911,-2.1046,0;4.7857,1.3683,0;-2.9815,3.8684,0;-3.9764,2.1334,0;-3.4789,3.0009,0;-.4348,2.7539,0;-1.7284,.4982,0;-1.7395,3.5034,0;-3.0341,1.2458,0;.868,2.0137,0;2.8483,1.7923,0;-.4327,-.2506,0;5.6981,.1313,0;6.2555,-.1894,0;3.9002,-1.5495,0;3.9011,-.9063,0;6.6708,-.9092,0;6.6727,-1.5512,0;4.8711,-2.5915,0;4.3159,-2.2689,0;8.5471,-2.5698,0;8.207,-3.5102,0;8.8473,-3.2101,0;-4.0977,3.9321,0;-4.7801,3.7471,0;-4.5951,3.0646,0;7.2666,-3.17,0;7.6068,-2.2296,0;2.8483,-.7881,0;5.7033,-2.5968,0;

Duplicates CHEMBL5187090_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187090_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187090_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187090_p7.sdf

Formula	C₂₁H₂₅N₄O₃S
MW	413.51
InChIKey	ZSTOXDAGPJCNHY-FYBVRYJXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	2
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	1.33
logP	3.5819
PSA	95.95
MR	121.324
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.8717
PM7_Total_Energy_ev	-4716.88966
PM7_Electronic_Energy_ev	-38073.10887
PM7_Dipole_Debye	33.73208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.428
PM7_LUMO_Energy_ev	-4.083
PM7_COSMO_Area_square_ang	421.9
PM7_COSMO_Volue_cubic_ang	479.22
PM7_Electron_Affinity_ev	4.083
PM7_Ionization_Energy_ev	11.428
PM7_Energy_Gap_ev	7.345
PM7_Global_Hardness_ev	3.6725
PM7_Global_Softness_ev	0.27229407760381213
PM7_Chemical_Potential_ev	-7.7555
PM7_Electronigativity_ev	7.7555
PM7_Back_Donation_Energy_ev	-0.918125
PM7_Electrophilicity_ev	8.18894217154527
OPENEYE_Name	(4-ethylpiperazin-4-ium-1-yl)-[5-(4-methylsulfonylphenyl)-1~{H}-pyrrolo[2,3-b]pyridin-2-yl]methanone
SMILES	c1cc(ccc1c2cc3cc([nH]c3nc2)C(=O)N4CC[NH+](CC4)CC)S(=O)(=O)C
Canonical_SMILES	CC[NH+]1CCN(CC1)C(=O)c1cc2c([nH]1)ncc(c2)c1ccc(cc1)S(=O)(=O)C
InChI	1/C21H24N4O3S/c1-3-24-8-10-25(11-9-24)21(26)19-13-16-12-17(14-22-20(16)23-19)15-4-6-18(7-5-15)29(2,27)28/h4-7,12-14H,3,8-11H2,1-2H3,(H,22,23)/p+1/fC21H25N4O3S/h23-24H/q+1
InChI_3D	1S/C21H24N4O3S/c1-3-24-8-10-25(11-9-24)21(26)19-13-16-12-17(14-22-20(16)23-19)15-4-6-18(7-5-15)29(2,27)28/h4-7,12-14H,3,8-11H2,1-2H3,(H,22,23)/p+1
AuxInfo	1/1/N:19,20,21,1,2,3,4,17,18,15,16,5,6,7,9,8,10,11,12,13,14,22,23,25,24,26,27,28,29/E:(4,5)(6,7)(8,9)(10,11)(27,28)/F:m/E:m/CRV:29.6/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5s6;s1d2;s5d7s9;s3d4;d6;s8;s12;;;s15;s16;;;s19;s7d13;s12s13;s14s15s16;s17s18s21;d14;;;s11s20d27d28;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;s25;/rC:-.8675,2.5033,0;-1.7306,.9982,0;-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;-2.6115,2.5034,0;3.2858,.5022,0;1.736,-.0013,0;4.2858,.5023,0;5.7858,-.3609,0;4.2835,-1.2284,0;6.2884,-1.2313,0;4.7861,-2.0988,0;8.3771,-3.04,0;-4.3464,3.4984,0;7.4367,-2.6998,0;.868,-.4979,0;2.6938,-.3126,0;4.7859,-.3637,0;5.7911,-2.1046,0;4.7857,1.3683,0;-2.9815,3.8684,0;-3.9764,2.1334,0;-3.4789,3.0009,0;-.4348,2.7539,0;-1.7284,.4982,0;-1.7395,3.5034,0;-3.0341,1.2458,0;.868,2.0137,0;2.8483,1.7923,0;-.4327,-.2506,0;5.6981,.1313,0;6.2555,-.1894,0;3.9002,-1.5495,0;3.9011,-.9063,0;6.6708,-.9092,0;6.6727,-1.5512,0;4.8711,-2.5915,0;4.3159,-2.2689,0;8.5471,-2.5698,0;8.207,-3.5102,0;8.8473,-3.2101,0;-4.0977,3.9321,0;-4.7801,3.7471,0;-4.5951,3.0646,0;7.2666,-3.17,0;7.6068,-2.2296,0;2.8483,-.7881,0;5.7033,-2.5968,0;
Duplicates	CHEMBL5187090_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187090_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187090_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187090_p7.sdf