CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185522_p7 (2527309)

Formula C₂₁H₂₄N₇O

MW 390.47

InChIKey QJULBGPNAODEGM-YKNCHPKHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 2.2961

PSA 95

MR 121.293

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 239.39212

PM7_Total_Energy_ev -4493.69368

PM7_Electronic_Energy_ev -37226.52086

PM7_Dipole_Debye 11.61844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.461

PM7_LUMO_Energy_ev -4.435

PM7_COSMO_Area_square_ang 408.21

PM7_COSMO_Volue_cubic_ang 458.43

PM7_Electron_Affinity_ev 4.435

PM7_Ionization_Energy_ev 11.461

PM7_Energy_Gap_ev 7.026

PM7_Global_Hardness_ev 3.513

PM7_Global_Softness_ev 0.2846569883290635

PM7_Chemical_Potential_ev -7.948

PM7_Electronigativity_ev 7.948

PM7_Back_Donation_Energy_ev -0.87825

PM7_Electrophilicity_ev 8.990991175633361

OPENEYE_Name 3-ethyl-7-[[4-(1~{H}-pyrazolo[4,5-b]pyridin-5-yl)piperazin-1-ium-1-yl]methyl]-1~{H}-1,5-naphthyridin-2-one

SMILES c1cc(nc2c1[nH]nc2)N3CC[NH+](CC3)Cc4cc5c(cc(c(=O)[nH]5)CC)nc4

Canonical_SMILES CCc1cc2ncc(cc2[nH]c1=O)C[NH+]1CCN(CC1)c1ccc2c(n1)cn[nH]2

InChI 1/C21H23N7O/c1-2-15-10-17-18(25-21(15)29)9-14(11-22-17)13-27-5-7-28(8-6-27)20-4-3-16-19(24-20)12-23-26-16/h3-4,9-12H,2,5-8,13H2,1H3,(H,23,26)(H,25,29)/p+1/fC21H24N7O/h25-27H/q+1

InChI_3D 1S/C21H23N7O/c1-2-15-10-17-18(25-21(15)29)9-14(11-22-17)13-27-5-7-28(8-6-27)20-4-3-16-19(24-20)12-23-26-16/h3-4,9-12H,2,5-8,13H2,1H3,(H,23,26)(H,25,29)/p+1

AuxInfo 1/1/N:19,21,1,2,17,18,15,16,3,12,4,5,20,6,13,8,10,9,7,11,14,22,23,24,26,25,28,27,29/E:(5,6)(7,8)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s5;s1d7;s3;d9;s2;s10;d12;s13;;;s15;s16;;s6;s13s19;d4s10;d5;s7d11;s8s23;s9s14;s11s15s16;s17s18s20;d14;s1;s2;s3;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s25;s26;s28;/rC:-4.7577,5.3137,0;-4.4086,4.3706,0;.8707,.5096,0;0,-1.0089,0;-2.6415,6.7938,0;;-3.1147,5.9048,0;-4.1065,6.0801,0;1.7414,0,0;1.7371,-1.0089,0;-3.4181,4.1955,0;2.6039,-1.5142,0;3.4805,-1.0162,0;3.4848,-.0075,0;-2.0897,3.0863,0;-3.7192,2.4913,0;-1.7449,2.1422,0;-3.3745,1.5471,0;5.2069,-2.0259,0;-.8675,.4974,0;4.3437,-1.5211,0;.8707,-1.5082,0;-3.3409,7.5186,0;-2.7768,4.9637,0;-4.2461,7.0774,0;2.6125,.5036,0;-3.0751,3.2562,0;-2.3856,1.3679,0;4.3535,.4879,0;-5.25,5.4007,0;-4.729,3.9867,0;.8707,1.0096,0;-.4326,-1.2595,0;-2.1464,6.8632,0;2.6011,-2.0142,0;-2.0911,3.5863,0;-1.5974,3.1741,0;-4.1522,2.2412,0;-4.0403,2.8746,0;-1.3126,2.3934,0;-1.4217,1.7607,0;-3.3759,1.0471,0;-3.867,1.4608,0;4.9545,-2.4575,0;5.4593,-1.5943,0;5.6385,-2.2783,0;-1.1162,.0637,0;-.6188,.9312,0;4.0913,-1.9527,0;4.5961,-1.0895,0;-4.6875,7.3123,0;2.614,1.0036,0;-2.5571,.8982,0;

Duplicates CHEMBL5185522_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185522_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185522_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185522_p7.sdf

Formula	C₂₁H₂₄N₇O
MW	390.47
InChIKey	QJULBGPNAODEGM-YKNCHPKHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	2.2961
PSA	95
MR	121.293
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	239.39212
PM7_Total_Energy_ev	-4493.69368
PM7_Electronic_Energy_ev	-37226.52086
PM7_Dipole_Debye	11.61844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.461
PM7_LUMO_Energy_ev	-4.435
PM7_COSMO_Area_square_ang	408.21
PM7_COSMO_Volue_cubic_ang	458.43
PM7_Electron_Affinity_ev	4.435
PM7_Ionization_Energy_ev	11.461
PM7_Energy_Gap_ev	7.026
PM7_Global_Hardness_ev	3.513
PM7_Global_Softness_ev	0.2846569883290635
PM7_Chemical_Potential_ev	-7.948
PM7_Electronigativity_ev	7.948
PM7_Back_Donation_Energy_ev	-0.87825
PM7_Electrophilicity_ev	8.990991175633361
OPENEYE_Name	3-ethyl-7-[[4-(1~{H}-pyrazolo[4,5-b]pyridin-5-yl)piperazin-1-ium-1-yl]methyl]-1~{H}-1,5-naphthyridin-2-one
SMILES	c1cc(nc2c1[nH]nc2)N3CC[NH+](CC3)Cc4cc5c(cc(c(=O)[nH]5)CC)nc4
Canonical_SMILES	CCc1cc2ncc(cc2[nH]c1=O)C[NH+]1CCN(CC1)c1ccc2c(n1)cn[nH]2
InChI	1/C21H23N7O/c1-2-15-10-17-18(25-21(15)29)9-14(11-22-17)13-27-5-7-28(8-6-27)20-4-3-16-19(24-20)12-23-26-16/h3-4,9-12H,2,5-8,13H2,1H3,(H,23,26)(H,25,29)/p+1/fC21H24N7O/h25-27H/q+1
InChI_3D	1S/C21H23N7O/c1-2-15-10-17-18(25-21(15)29)9-14(11-22-17)13-27-5-7-28(8-6-27)20-4-3-16-19(24-20)12-23-26-16/h3-4,9-12H,2,5-8,13H2,1H3,(H,23,26)(H,25,29)/p+1
AuxInfo	1/1/N:19,21,1,2,17,18,15,16,3,12,4,5,20,6,13,8,10,9,7,11,14,22,23,24,26,25,28,27,29/E:(5,6)(7,8)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s5;s1d7;s3;d9;s2;s10;d12;s13;;;s15;s16;;s6;s13s19;d4s10;d5;s7d11;s8s23;s9s14;s11s15s16;s17s18s20;d14;s1;s2;s3;s4;s5;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s25;s26;s28;/rC:-4.7577,5.3137,0;-4.4086,4.3706,0;.8707,.5096,0;0,-1.0089,0;-2.6415,6.7938,0;;-3.1147,5.9048,0;-4.1065,6.0801,0;1.7414,0,0;1.7371,-1.0089,0;-3.4181,4.1955,0;2.6039,-1.5142,0;3.4805,-1.0162,0;3.4848,-.0075,0;-2.0897,3.0863,0;-3.7192,2.4913,0;-1.7449,2.1422,0;-3.3745,1.5471,0;5.2069,-2.0259,0;-.8675,.4974,0;4.3437,-1.5211,0;.8707,-1.5082,0;-3.3409,7.5186,0;-2.7768,4.9637,0;-4.2461,7.0774,0;2.6125,.5036,0;-3.0751,3.2562,0;-2.3856,1.3679,0;4.3535,.4879,0;-5.25,5.4007,0;-4.729,3.9867,0;.8707,1.0096,0;-.4326,-1.2595,0;-2.1464,6.8632,0;2.6011,-2.0142,0;-2.0911,3.5863,0;-1.5974,3.1741,0;-4.1522,2.2412,0;-4.0403,2.8746,0;-1.3126,2.3934,0;-1.4217,1.7607,0;-3.3759,1.0471,0;-3.867,1.4608,0;4.9545,-2.4575,0;5.4593,-1.5943,0;5.6385,-2.2783,0;-1.1162,.0637,0;-.6188,.9312,0;4.0913,-1.9527,0;4.5961,-1.0895,0;-4.6875,7.3123,0;2.614,1.0036,0;-2.5571,.8982,0;
Duplicates	CHEMBL5185522_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185522_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185522_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185522_p7.sdf