CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185571_p0 (2527365)

Formula C₂₁H₂₄N₄O₃S

MW 412.51

InChIKey YXYKEEQQHPMYTL-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 3.3677

PSA 94.75

MR 120.361

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.59554

PM7_Total_Energy_ev -4709.95194

PM7_Electronic_Energy_ev -38361.89883

PM7_Dipole_Debye 6.8739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.931

PM7_LUMO_Energy_ev -0.989

PM7_COSMO_Area_square_ang 420.67

PM7_COSMO_Volue_cubic_ang 474.61

PM7_Electron_Affinity_ev 0.989

PM7_Ionization_Energy_ev 8.931

PM7_Energy_Gap_ev 7.942

PM7_Global_Hardness_ev 3.971

PM7_Global_Softness_ev 0.2518257365902795

PM7_Chemical_Potential_ev -4.96

PM7_Electronigativity_ev 4.96

PM7_Back_Donation_Energy_ev -0.99275

PM7_Electrophilicity_ev 3.0976580206497104

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

SMILES c1cc(ccc1c2cc3c(c[nH]c3nc2)C(=O)N4CCN(CC4)CC)S(=O)(=O)C

Canonical_SMILES CCN1CCN(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)/f/h23H

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)

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:53nCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.648,1.7307,0;4.2874,3.4276,0;5.6312,1.9396,0;5.2706,3.6366,0;7.9036,3.3094,0;-4.3464,3.4984,0;6.9254,3.1015,0;.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;4.2235,1.4665,0;4.8349,1.2669,0;4.2695,3.9273,0;3.7922,3.4963,0;5.6477,1.4399,0;6.1261,1.8681,0;5.6936,3.9031,0;5.0824,4.0998,0;8.0075,2.8203,0;7.7997,3.7984,0;8.3927,3.4133,0;-4.0977,3.9321,0;-4.7801,3.7471,0;-4.5951,3.0646,0;6.8215,3.5906,0;7.0294,2.6124,0;2.8483,-.7881,0;

Duplicates CHEMBL5185571_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185571_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185571_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185571_p0.sdf

Formula	C₂₁H₂₄N₄O₃S
MW	412.51
InChIKey	YXYKEEQQHPMYTL-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	3.3677
PSA	94.75
MR	120.361
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.59554
PM7_Total_Energy_ev	-4709.95194
PM7_Electronic_Energy_ev	-38361.89883
PM7_Dipole_Debye	6.8739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.931
PM7_LUMO_Energy_ev	-0.989
PM7_COSMO_Area_square_ang	420.67
PM7_COSMO_Volue_cubic_ang	474.61
PM7_Electron_Affinity_ev	0.989
PM7_Ionization_Energy_ev	8.931
PM7_Energy_Gap_ev	7.942
PM7_Global_Hardness_ev	3.971
PM7_Global_Softness_ev	0.2518257365902795
PM7_Chemical_Potential_ev	-4.96
PM7_Electronigativity_ev	4.96
PM7_Back_Donation_Energy_ev	-0.99275
PM7_Electrophilicity_ev	3.0976580206497104
OPENEYE_Name	(4-ethylpiperazin-1-yl)-[5-(4-methylsulfonylphenyl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILES	c1cc(ccc1c2cc3c(c[nH]c3nc2)C(=O)N4CCN(CC4)CC)S(=O)(=O)C
Canonical_SMILES	CCN1CCN(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)/f/h23H
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)
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:53nCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.648,1.7307,0;4.2874,3.4276,0;5.6312,1.9396,0;5.2706,3.6366,0;7.9036,3.3094,0;-4.3464,3.4984,0;6.9254,3.1015,0;.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;4.2235,1.4665,0;4.8349,1.2669,0;4.2695,3.9273,0;3.7922,3.4963,0;5.6477,1.4399,0;6.1261,1.8681,0;5.6936,3.9031,0;5.0824,4.0998,0;8.0075,2.8203,0;7.7997,3.7984,0;8.3927,3.4133,0;-4.0977,3.9321,0;-4.7801,3.7471,0;-4.5951,3.0646,0;6.8215,3.5906,0;7.0294,2.6124,0;2.8483,-.7881,0;
Duplicates	CHEMBL5185571_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185571_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185571_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185571_p0.sdf