CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185522_p0 (2527308)

Formula C₂₁H₂₃N₇O

MW 389.46

InChIKey QJULBGPNAODEGM-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 2.0819

PSA 93.8

MR 120.33

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.0135

PM7_Total_Energy_ev -4486.59981

PM7_Electronic_Energy_ev -36716.72238

PM7_Dipole_Debye 7.34164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.493

PM7_LUMO_Energy_ev -1.041

PM7_COSMO_Area_square_ang 407.13

PM7_COSMO_Volue_cubic_ang 454.48

PM7_Electron_Affinity_ev 1.041

PM7_Ionization_Energy_ev 8.493

PM7_Energy_Gap_ev 7.452

PM7_Global_Hardness_ev 3.726

PM7_Global_Softness_ev 0.2683843263553409

PM7_Chemical_Potential_ev -4.767

PM7_Electronigativity_ev 4.767

PM7_Back_Donation_Energy_ev -0.9315

PM7_Electrophilicity_ev 3.049421497584541

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

SMILES c1cc(nc2c1[nH]nc2)N3CCN(CC3)Cc4cc5c(cc(c(=O)[nH]5)CC)nc4

Canonical_SMILES CCc1cc2ncc(cc2[nH]c1=O)CN1CCN(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)/f/h25-26H

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)

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:52nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-6.0913,2.4844,0;-5.2166,1.988,0;.8707,.5096,0;0,-1.0089,0;-5.4264,4.9798,0;;-5.2156,3.995,0;-6.087,3.49,0;1.7414,0,0;1.7371,-1.0089,0;-4.3464,2.4922,0;2.6039,-1.5142,0;3.4805,-1.0162,0;3.4848,-.0075,0;-2.6157,2.4998,0;-3.4787,.9948,0;-1.7438,1.9998,0;-2.6067,.4948,0;5.2069,-2.0259,0;-.8675,.4974,0;4.3437,-1.5211,0;.8707,-1.5082,0;-6.4282,5.0835,0;-4.3507,3.4929,0;-6.8363,4.1629,0;2.6125,.5036,0;-3.4789,1.9948,0;-1.735,.9949,0;4.3535,.4879,0;-6.5239,2.2337,0;-5.2144,1.488,0;.8707,1.0096,0;-.4326,-1.2595,0;-5.0924,5.3518,0;2.6011,-2.0142,0;-2.9389,2.8812,0;-2.2958,2.884,0;-3.6487,.5246,0;-3.9712,1.0811,0;-1.5751,2.4705,0;-1.2508,1.9163,0;-2.2857,.1115,0;-2.9277,.1115,0;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;-7.3252,4.0582,0;2.614,1.0036,0;

Duplicates CHEMBL5185522_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185522_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185522_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185522_p0.sdf

Formula	C₂₁H₂₃N₇O
MW	389.46
InChIKey	QJULBGPNAODEGM-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	2.0819
PSA	93.8
MR	120.33
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.0135
PM7_Total_Energy_ev	-4486.59981
PM7_Electronic_Energy_ev	-36716.72238
PM7_Dipole_Debye	7.34164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.493
PM7_LUMO_Energy_ev	-1.041
PM7_COSMO_Area_square_ang	407.13
PM7_COSMO_Volue_cubic_ang	454.48
PM7_Electron_Affinity_ev	1.041
PM7_Ionization_Energy_ev	8.493
PM7_Energy_Gap_ev	7.452
PM7_Global_Hardness_ev	3.726
PM7_Global_Softness_ev	0.2683843263553409
PM7_Chemical_Potential_ev	-4.767
PM7_Electronigativity_ev	4.767
PM7_Back_Donation_Energy_ev	-0.9315
PM7_Electrophilicity_ev	3.049421497584541
OPENEYE_Name	3-ethyl-7-[[4-(1~{H}-pyrazolo[4,5-b]pyridin-5-yl)piperazin-1-yl]methyl]-1~{H}-1,5-naphthyridin-2-one
SMILES	c1cc(nc2c1[nH]nc2)N3CCN(CC3)Cc4cc5c(cc(c(=O)[nH]5)CC)nc4
Canonical_SMILES	CCc1cc2ncc(cc2[nH]c1=O)CN1CCN(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)/f/h25-26H
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)
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:52nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-6.0913,2.4844,0;-5.2166,1.988,0;.8707,.5096,0;0,-1.0089,0;-5.4264,4.9798,0;;-5.2156,3.995,0;-6.087,3.49,0;1.7414,0,0;1.7371,-1.0089,0;-4.3464,2.4922,0;2.6039,-1.5142,0;3.4805,-1.0162,0;3.4848,-.0075,0;-2.6157,2.4998,0;-3.4787,.9948,0;-1.7438,1.9998,0;-2.6067,.4948,0;5.2069,-2.0259,0;-.8675,.4974,0;4.3437,-1.5211,0;.8707,-1.5082,0;-6.4282,5.0835,0;-4.3507,3.4929,0;-6.8363,4.1629,0;2.6125,.5036,0;-3.4789,1.9948,0;-1.735,.9949,0;4.3535,.4879,0;-6.5239,2.2337,0;-5.2144,1.488,0;.8707,1.0096,0;-.4326,-1.2595,0;-5.0924,5.3518,0;2.6011,-2.0142,0;-2.9389,2.8812,0;-2.2958,2.884,0;-3.6487,.5246,0;-3.9712,1.0811,0;-1.5751,2.4705,0;-1.2508,1.9163,0;-2.2857,.1115,0;-2.9277,.1115,0;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;-7.3252,4.0582,0;2.614,1.0036,0;
Duplicates	CHEMBL5185522_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185522_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185522_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185522_p0.sdf