CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191725_p7 (2534059)

Formula C₂₀H₂₅N₄O

MW 337.44

InChIKey QWRPEBKULCXVPH-ALIGHAMPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 3.9825

PSA 67.29

MR 106.425

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 165.89596

PM7_Total_Energy_ev -3827.40219

PM7_Electronic_Energy_ev -31655.58959

PM7_Dipole_Debye 25.67702

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.8

PM7_LUMO_Energy_ev -3.895

PM7_COSMO_Area_square_ang 369.2

PM7_COSMO_Volue_cubic_ang 422.92

PM7_Electron_Affinity_ev 3.895

PM7_Ionization_Energy_ev 10.8

PM7_Energy_Gap_ev 6.905

PM7_Global_Hardness_ev 3.4525

PM7_Global_Softness_ev 0.28964518464880523

PM7_Chemical_Potential_ev -7.3475

PM7_Electronigativity_ev 7.3475

PM7_Back_Donation_Energy_ev -0.863125

PM7_Electrophilicity_ev 7.81835716871832

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

SMILES c1cnc2c(c1c3ccc(=O)n(c3)C(C)C)cc([nH]2)C4CC[NH2+]CC4

Canonical_SMILES CC(n1cc(ccc1=O)c1ccnc2c1cc([nH]2)C1CC[NH2+]CC1)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)/p+1/fC20H25N4O/h21,23H/q+1

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)/p+1

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:50nCCCCCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;7.0772,-1.7927,0;6.6635,-2.2867,0;

Duplicates CHEMBL5191725_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191725_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191725_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191725_p7.sdf

Formula	C₂₀H₂₅N₄O
MW	337.44
InChIKey	QWRPEBKULCXVPH-ALIGHAMPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	3.9825
PSA	67.29
MR	106.425
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	165.89596
PM7_Total_Energy_ev	-3827.40219
PM7_Electronic_Energy_ev	-31655.58959
PM7_Dipole_Debye	25.67702
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.8
PM7_LUMO_Energy_ev	-3.895
PM7_COSMO_Area_square_ang	369.2
PM7_COSMO_Volue_cubic_ang	422.92
PM7_Electron_Affinity_ev	3.895
PM7_Ionization_Energy_ev	10.8
PM7_Energy_Gap_ev	6.905
PM7_Global_Hardness_ev	3.4525
PM7_Global_Softness_ev	0.28964518464880523
PM7_Chemical_Potential_ev	-7.3475
PM7_Electronigativity_ev	7.3475
PM7_Back_Donation_Energy_ev	-0.863125
PM7_Electrophilicity_ev	7.81835716871832
OPENEYE_Name	1-isopropyl-5-(2-piperidin-1-ium-4-yl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-one
SMILES	c1cnc2c(c1c3ccc(=O)n(c3)C(C)C)cc([nH]2)C4CC[NH2+]CC4
Canonical_SMILES	CC(n1cc(ccc1=O)c1ccnc2c1cc([nH]2)C1CC[NH2+]CC1)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)/p+1/fC20H25N4O/h21,23H/q+1
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)/p+1
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:50nCCCCCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;7.0772,-1.7927,0;6.6635,-2.2867,0;
Duplicates	CHEMBL5191725_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191725_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191725_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191725_p7.sdf