CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187090_p0 (2528978)

Formula C₂₁H₂₄N₄O₃S

MW 412.51

InChIKey ZSTOXDAGPJCNHY-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 1.33

logP 3.3677

PSA 94.75

MR 120.361

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.8048

PM7_Total_Energy_ev -4709.80347

PM7_Electronic_Energy_ev -37530.93347

PM7_Dipole_Debye 5.1013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.035

PM7_LUMO_Energy_ev -1.126

PM7_COSMO_Area_square_ang 421.44

PM7_COSMO_Volue_cubic_ang 473.43

PM7_Electron_Affinity_ev 1.126

PM7_Ionization_Energy_ev 9.035

PM7_Energy_Gap_ev 7.909

PM7_Global_Hardness_ev 3.9545

PM7_Global_Softness_ev 0.252876469844481

PM7_Chemical_Potential_ev -5.0805

PM7_Electronigativity_ev 5.0805

PM7_Back_Donation_Energy_ev -0.988625

PM7_Electrophilicity_ev 3.2635580035402705

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

SMILES c1cc(ccc1c2cc3cc([nH]c3nc2)C(=O)N4CCN(CC4)CC)S(=O)(=O)C

Canonical_SMILES CCN1CCN(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)/f/h23H

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)

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:53nCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.7912,-3.8366,0;-4.3464,3.4984,0;6.2911,-2.9706,0;.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;7.2242,-3.5865,0;6.3582,-4.0866,0;7.0412,-4.2696,0;-4.0977,3.9321,0;-4.7801,3.7471,0;-4.5951,3.0646,0;5.8581,-3.2206,0;6.7241,-2.7205,0;2.8483,-.7881,0;

Duplicates CHEMBL5187090_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187090_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187090_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187090_p0.sdf

Formula	C₂₁H₂₄N₄O₃S
MW	412.51
InChIKey	ZSTOXDAGPJCNHY-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	1.33
logP	3.3677
PSA	94.75
MR	120.361
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.8048
PM7_Total_Energy_ev	-4709.80347
PM7_Electronic_Energy_ev	-37530.93347
PM7_Dipole_Debye	5.1013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.035
PM7_LUMO_Energy_ev	-1.126
PM7_COSMO_Area_square_ang	421.44
PM7_COSMO_Volue_cubic_ang	473.43
PM7_Electron_Affinity_ev	1.126
PM7_Ionization_Energy_ev	9.035
PM7_Energy_Gap_ev	7.909
PM7_Global_Hardness_ev	3.9545
PM7_Global_Softness_ev	0.252876469844481
PM7_Chemical_Potential_ev	-5.0805
PM7_Electronigativity_ev	5.0805
PM7_Back_Donation_Energy_ev	-0.988625
PM7_Electrophilicity_ev	3.2635580035402705
OPENEYE_Name	(4-ethylpiperazin-1-yl)-[5-(4-methylsulfonylphenyl)-1~{H}-pyrrolo[2,3-b]pyridin-2-yl]methanone
SMILES	c1cc(ccc1c2cc3cc([nH]c3nc2)C(=O)N4CCN(CC4)CC)S(=O)(=O)C
Canonical_SMILES	CCN1CCN(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)/f/h23H
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)
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:53nCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.7912,-3.8366,0;-4.3464,3.4984,0;6.2911,-2.9706,0;.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;7.2242,-3.5865,0;6.3582,-4.0866,0;7.0412,-4.2696,0;-4.0977,3.9321,0;-4.7801,3.7471,0;-4.5951,3.0646,0;5.8581,-3.2206,0;6.7241,-2.7205,0;2.8483,-.7881,0;
Duplicates	CHEMBL5187090_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187090_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187090_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187090_p0.sdf