CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191725_p0 (2534058)

Formula C₂₀H₂₄N₄O

MW 336.44

InChIKey QWRPEBKULCXVPH-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 3.7683

PSA 62.71

MR 105.462

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.65138

PM7_Total_Energy_ev -3820.5844

PM7_Electronic_Energy_ev -31489.50963

PM7_Dipole_Debye 3.54302

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.794

PM7_LUMO_Energy_ev -0.608

PM7_COSMO_Area_square_ang 364.59

PM7_COSMO_Volue_cubic_ang 422.12

PM7_Electron_Affinity_ev 0.608

PM7_Ionization_Energy_ev 8.794

PM7_Energy_Gap_ev 8.186

PM7_Global_Hardness_ev 4.093

PM7_Global_Softness_ev 0.2443195699975568

PM7_Chemical_Potential_ev -4.701

PM7_Electronigativity_ev 4.701

PM7_Back_Donation_Energy_ev -1.02325

PM7_Electrophilicity_ev 2.699658074761788

OPENEYE_Name 1-isopropyl-5-[2-(4-piperidyl)-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-one

SMILES c1cnc2c(c1c3ccc(=O)n(c3)C(C)C)cc([nH]2)C4CCNCC4

Canonical_SMILES CC(n1cc(ccc1=O)c1ccnc2c1cc([nH]2)C1CCNCC1)C

InChI 1/C20H24N4O/c1-13(2)24-12-15(3-4-19(24)25)16-7-10-22-20-17(16)11-18(23-20)14-5-8-21-9-6-14/h3-4,7,10-14,21H,5-6,8-9H2,1-2H3,(H,22,23)/f/h23H

InChI_3D 1S/C20H24N4O/c1-13(2)24-12-15(3-4-19(24)25)16-7-10-22-20-17(16)11-18(23-20)14-5-8-21-9-6-14/h3-4,7,10-14,21H,5-6,8-9H2,1-2H3,(H,22,23)

AuxInfo 1/1/N:18,19,8,9,13,14,1,15,16,3,2,10,20,17,11,5,4,6,12,7,23,21,22,24,25/E:(1,2)(5,6)(8,9)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2;s4;;d8;;s5s8d10;s9;;;s13;s14;s6s13s14;;;s18s19;s3d7;s6s7;s15s16;s10s12s20;d12;s1;s2;s3;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s22;s23;/rC:;2.6938,.311,0;0,-1.0058,0;1.736,0,0;.868,.5079,0;3.2858,-.5036,0;1.736,-1.0071,0;1.7333,2.0092,0;1.7377,3.0092,0;-.0018,2.0118,0;.868,1.5079,0;.8679,3.5131,0;5.9742,-.1578,0;4.8603,-1.488,0;6.7449,-.8031,0;5.631,-2.1333,0;5.0358,-.5035,0;-1.3728,2.6529,0;-.3703,4.3835,0;-.8716,3.5182,0;.868,-1.5037,0;2.6938,-1.3184,0;6.5772,-1.7942,0;-.0063,3.0169,0;.8723,4.513,0;-.4337,.2487,0;2.8483,.7865,0;-.4327,-1.2564,0;2.166,1.7585,0;2.1714,3.2579,0;-.4344,1.7611,0;5.7229,.2745,0;6.3566,.1644,0;4.6103,-1.921,0;4.3906,-1.3166,0;6.9936,-.3694,0;7.2156,-.9718,0;5.8797,-2.5671,0;5.2477,-2.4544,0;4.948,-.0113,0;-.9402,2.4022,0;-1.6235,2.2202,0;-1.8055,2.9035,0;.0623,4.1328,0;-.803,4.6341,0;-.1197,4.8161,0;-1.3042,3.7688,0;2.8483,-1.7939,0;6.9605,-2.1152,0;

Duplicates CHEMBL5191725_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191725_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191725_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191725_p0.sdf

Formula	C₂₀H₂₄N₄O
MW	336.44
InChIKey	QWRPEBKULCXVPH-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	3.7683
PSA	62.71
MR	105.462
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.65138
PM7_Total_Energy_ev	-3820.5844
PM7_Electronic_Energy_ev	-31489.50963
PM7_Dipole_Debye	3.54302
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.794
PM7_LUMO_Energy_ev	-0.608
PM7_COSMO_Area_square_ang	364.59
PM7_COSMO_Volue_cubic_ang	422.12
PM7_Electron_Affinity_ev	0.608
PM7_Ionization_Energy_ev	8.794
PM7_Energy_Gap_ev	8.186
PM7_Global_Hardness_ev	4.093
PM7_Global_Softness_ev	0.2443195699975568
PM7_Chemical_Potential_ev	-4.701
PM7_Electronigativity_ev	4.701
PM7_Back_Donation_Energy_ev	-1.02325
PM7_Electrophilicity_ev	2.699658074761788
OPENEYE_Name	1-isopropyl-5-[2-(4-piperidyl)-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-one
SMILES	c1cnc2c(c1c3ccc(=O)n(c3)C(C)C)cc([nH]2)C4CCNCC4
Canonical_SMILES	CC(n1cc(ccc1=O)c1ccnc2c1cc([nH]2)C1CCNCC1)C
InChI	1/C20H24N4O/c1-13(2)24-12-15(3-4-19(24)25)16-7-10-22-20-17(16)11-18(23-20)14-5-8-21-9-6-14/h3-4,7,10-14,21H,5-6,8-9H2,1-2H3,(H,22,23)/f/h23H
InChI_3D	1S/C20H24N4O/c1-13(2)24-12-15(3-4-19(24)25)16-7-10-22-20-17(16)11-18(23-20)14-5-8-21-9-6-14/h3-4,7,10-14,21H,5-6,8-9H2,1-2H3,(H,22,23)
AuxInfo	1/1/N:18,19,8,9,13,14,1,15,16,3,2,10,20,17,11,5,4,6,12,7,23,21,22,24,25/E:(1,2)(5,6)(8,9)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d4;d2;s4;;d8;;s5s8d10;s9;;;s13;s14;s6s13s14;;;s18s19;s3d7;s6s7;s15s16;s10s12s20;d12;s1;s2;s3;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s22;s23;/rC:;2.6938,.311,0;0,-1.0058,0;1.736,0,0;.868,.5079,0;3.2858,-.5036,0;1.736,-1.0071,0;1.7333,2.0092,0;1.7377,3.0092,0;-.0018,2.0118,0;.868,1.5079,0;.8679,3.5131,0;5.9742,-.1578,0;4.8603,-1.488,0;6.7449,-.8031,0;5.631,-2.1333,0;5.0358,-.5035,0;-1.3728,2.6529,0;-.3703,4.3835,0;-.8716,3.5182,0;.868,-1.5037,0;2.6938,-1.3184,0;6.5772,-1.7942,0;-.0063,3.0169,0;.8723,4.513,0;-.4337,.2487,0;2.8483,.7865,0;-.4327,-1.2564,0;2.166,1.7585,0;2.1714,3.2579,0;-.4344,1.7611,0;5.7229,.2745,0;6.3566,.1644,0;4.6103,-1.921,0;4.3906,-1.3166,0;6.9936,-.3694,0;7.2156,-.9718,0;5.8797,-2.5671,0;5.2477,-2.4544,0;4.948,-.0113,0;-.9402,2.4022,0;-1.6235,2.2202,0;-1.8055,2.9035,0;.0623,4.1328,0;-.803,4.6341,0;-.1197,4.8161,0;-1.3042,3.7688,0;2.8483,-1.7939,0;6.9605,-2.1152,0;
Duplicates	CHEMBL5191725_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191725_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191725_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191725_p0.sdf