CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185571_p7 (2527366)

Formula C₂₁H₂₅N₄O₃S

MW 413.51

InChIKey YXYKEEQQHPMYTL-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 1.72

logP 3.5819

PSA 95.95

MR 121.324

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.83331

PM7_Total_Energy_ev -4717.13342

PM7_Electronic_Energy_ev -39006.50381

PM7_Dipole_Debye 31.19477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.488

PM7_LUMO_Energy_ev -4.003

PM7_COSMO_Area_square_ang 419.24

PM7_COSMO_Volue_cubic_ang 478.88

PM7_Electron_Affinity_ev 4.003

PM7_Ionization_Energy_ev 11.488

PM7_Energy_Gap_ev 7.485

PM7_Global_Hardness_ev 3.7425

PM7_Global_Softness_ev 0.26720106880427524

PM7_Chemical_Potential_ev -7.7455

PM7_Electronigativity_ev 7.7455

PM7_Back_Donation_Energy_ev -0.935625

PM7_Electrophilicity_ev 8.015066165664663

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

SMILES c1cc(ccc1c2cc3c(c[nH]c3nc2)C(=O)N4CC[NH+](CC4)CC)S(=O)(=O)C

Canonical_SMILES CC[NH+]1CCN(CC1)C(=O)c1c[nH]c2c1cc(cn2)c1ccc(cc1)S(=O)(=O)C

InChI 1/C21H24N4O3S/c1-3-24-8-10-25(11-9-24)21(26)19-14-23-20-18(19)12-16(13-22-20)15-4-6-17(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)19-14-23-20-18(19)12-16(13-22-20)15-4-6-17(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:19,20,21,1,2,3,4,17,18,15,16,5,6,7,9,10,12,8,11,13,14,22,23,25,24,26,27,28,29/E:(4,5)(6,7)(8,9)(10,11)(27,28)/F:m/E:m/CRV:29.6/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s1d2;s5d6s9;d7s8;s3d4;s8;s11;;;s15;s16;;;s19;s6d13;s7s13;s14s15s16;s17s18s21;d14;;;s12s20d27d28;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;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;2.6938,1.3168,0;-2.6115,2.5034,0;1.736,-.0013,0;3.0029,2.2678,0;4.2874,3.4276,0;4.648,1.7307,0;5.2706,3.6366,0;5.6312,1.9396,0;7.6363,5.0638,0;-4.3464,3.4984,0;7.0221,4.2747,0;.868,-.4979,0;2.6938,-.3126,0;3.981,2.4757,0;5.9473,2.8936,0;2.3337,3.011,0;-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;-.4327,-.2506,0;3.7858,.5022,0;3.7922,3.4963,0;4.2695,3.9273,0;4.8349,1.2669,0;4.2235,1.4665,0;5.0824,4.0998,0;5.6936,3.9031,0;6.1261,1.8681,0;5.6477,1.4399,0;7.2417,5.3709,0;8.0308,4.7567,0;7.9433,5.4584,0;-4.0977,3.9321,0;-4.7801,3.7471,0;-4.5951,3.0646,0;7.4167,3.9676,0;6.6275,4.5817,0;2.8483,-.7881,0;6.3883,2.658,0;

Duplicates CHEMBL5185571_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185571_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185571_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185571_p7.sdf

Formula	C₂₁H₂₅N₄O₃S
MW	413.51
InChIKey	YXYKEEQQHPMYTL-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	1.72
logP	3.5819
PSA	95.95
MR	121.324
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.83331
PM7_Total_Energy_ev	-4717.13342
PM7_Electronic_Energy_ev	-39006.50381
PM7_Dipole_Debye	31.19477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.488
PM7_LUMO_Energy_ev	-4.003
PM7_COSMO_Area_square_ang	419.24
PM7_COSMO_Volue_cubic_ang	478.88
PM7_Electron_Affinity_ev	4.003
PM7_Ionization_Energy_ev	11.488
PM7_Energy_Gap_ev	7.485
PM7_Global_Hardness_ev	3.7425
PM7_Global_Softness_ev	0.26720106880427524
PM7_Chemical_Potential_ev	-7.7455
PM7_Electronigativity_ev	7.7455
PM7_Back_Donation_Energy_ev	-0.935625
PM7_Electrophilicity_ev	8.015066165664663
OPENEYE_Name	(4-ethylpiperazin-4-ium-1-yl)-[5-(4-methylsulfonylphenyl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILES	c1cc(ccc1c2cc3c(c[nH]c3nc2)C(=O)N4CC[NH+](CC4)CC)S(=O)(=O)C
Canonical_SMILES	CC[NH+]1CCN(CC1)C(=O)c1c[nH]c2c1cc(cn2)c1ccc(cc1)S(=O)(=O)C
InChI	1/C21H24N4O3S/c1-3-24-8-10-25(11-9-24)21(26)19-14-23-20-18(19)12-16(13-22-20)15-4-6-17(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)19-14-23-20-18(19)12-16(13-22-20)15-4-6-17(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:19,20,21,1,2,3,4,17,18,15,16,5,6,7,9,10,12,8,11,13,14,22,23,25,24,26,27,28,29/E:(4,5)(6,7)(8,9)(10,11)(27,28)/F:m/E:m/CRV:29.6/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s1d2;s5d6s9;d7s8;s3d4;s8;s11;;;s15;s16;;;s19;s6d13;s7s13;s14s15s16;s17s18s21;d14;;;s12s20d27d28;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;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;2.6938,1.3168,0;-2.6115,2.5034,0;1.736,-.0013,0;3.0029,2.2678,0;4.2874,3.4276,0;4.648,1.7307,0;5.2706,3.6366,0;5.6312,1.9396,0;7.6363,5.0638,0;-4.3464,3.4984,0;7.0221,4.2747,0;.868,-.4979,0;2.6938,-.3126,0;3.981,2.4757,0;5.9473,2.8936,0;2.3337,3.011,0;-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;-.4327,-.2506,0;3.7858,.5022,0;3.7922,3.4963,0;4.2695,3.9273,0;4.8349,1.2669,0;4.2235,1.4665,0;5.0824,4.0998,0;5.6936,3.9031,0;6.1261,1.8681,0;5.6477,1.4399,0;7.2417,5.3709,0;8.0308,4.7567,0;7.9433,5.4584,0;-4.0977,3.9321,0;-4.7801,3.7471,0;-4.5951,3.0646,0;7.4167,3.9676,0;6.6275,4.5817,0;2.8483,-.7881,0;6.3883,2.658,0;
Duplicates	CHEMBL5185571_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185571_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185571_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185571_p7.sdf