CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190645_p0 (2532894)

Formula C₂₁H₂₃N₇O

MW 389.46

InChIKey GVBZXJBCNDEVRT-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 1.61

logP 2.0819

PSA 93.8

MR 120.33

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.45026

PM7_Total_Energy_ev -4486.49533

PM7_Electronic_Energy_ev -36558.02503

PM7_Dipole_Debye 5.10208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.58

PM7_LUMO_Energy_ev -1.158

PM7_COSMO_Area_square_ang 407.45

PM7_COSMO_Volue_cubic_ang 456.84

PM7_Electron_Affinity_ev 1.158

PM7_Ionization_Energy_ev 8.58

PM7_Energy_Gap_ev 7.422

PM7_Global_Hardness_ev 3.711

PM7_Global_Softness_ev 0.2694691457828079

PM7_Chemical_Potential_ev -4.869

PM7_Electronigativity_ev 4.869

PM7_Back_Donation_Energy_ev -0.92775

PM7_Electrophilicity_ev 3.1941742118027485

OPENEYE_Name 3-ethyl-7-[[4-(1~{H}-pyrazolo[4,3-b]pyridin-6-yl)piperazin-1-yl]methyl]-1~{H}-1,5-naphthyridin-2-one

SMILES c1c(cnc2c1[nH]c(=O)c(c2)CC)CN3CCN(CC3)c4cc5c(cn[nH]5)nc4

Canonical_SMILES CCc1cc2ncc(cc2[nH]c1=O)CN1CCN(CC1)c1cnc2c(c1)[nH]nc2

InChI 1/C21H23N7O/c1-2-15-8-17-18(25-21(15)29)7-14(10-22-17)13-27-3-5-28(6-4-27)16-9-19-20(23-11-16)12-24-26-19/h7-12H,2-6,13H2,1H3,(H,24,26)(H,25,29)/f/h25-26H

InChI_3D 1S/C21H23N7O/c1-2-15-8-17-18(25-21(15)29)7-14(10-22-17)13-27-3-5-28(6-4-27)16-9-19-20(23-11-16)12-24-26-19/h7-12H,2-6,13H2,1H3,(H,24,26)(H,25,29)

AuxInfo 1/1/N:19,21,17,18,15,16,1,12,2,3,5,4,20,6,13,10,11,9,8,7,14,23,22,24,26,25,28,27,29/E:(3,4)(5,6)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1s3;s4;d2s7;s1;s2d5;d9;s11;d12;s13;;;s15;s16;;s6;s13s19;s5d7;d3s11;d4;s8s24;s9s14;s10s15s16;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:.8707,.5096,0;-5.2143,1.9843,0;0,-1.0089,0;-7.0402,3.8105,0;-4.3464,3.498,0;;-6.0824,3.4992,0;-6.0824,2.4921,0;1.7414,0,0;-4.3464,2.4922,0;1.7371,-1.0089,0;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;-5.2144,3.9959,0;.8707,-1.5082,0;-7.6322,2.9957,0;-7.0401,2.1811,0;2.6125,.5036,0;-3.4789,1.9948,0;-1.735,.9949,0;4.3535,.4879,0;.8707,1.0096,0;-5.2143,1.4843,0;-.4326,-1.2595,0;-7.1947,4.286,0;-3.9138,3.7487,0;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;-7.1946,1.7056,0;2.614,1.0036,0;

Duplicates CHEMBL5190645_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190645_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190645_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190645_p0.sdf

Formula	C₂₁H₂₃N₇O
MW	389.46
InChIKey	GVBZXJBCNDEVRT-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	1.61
logP	2.0819
PSA	93.8
MR	120.33
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.45026
PM7_Total_Energy_ev	-4486.49533
PM7_Electronic_Energy_ev	-36558.02503
PM7_Dipole_Debye	5.10208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.58
PM7_LUMO_Energy_ev	-1.158
PM7_COSMO_Area_square_ang	407.45
PM7_COSMO_Volue_cubic_ang	456.84
PM7_Electron_Affinity_ev	1.158
PM7_Ionization_Energy_ev	8.58
PM7_Energy_Gap_ev	7.422
PM7_Global_Hardness_ev	3.711
PM7_Global_Softness_ev	0.2694691457828079
PM7_Chemical_Potential_ev	-4.869
PM7_Electronigativity_ev	4.869
PM7_Back_Donation_Energy_ev	-0.92775
PM7_Electrophilicity_ev	3.1941742118027485
OPENEYE_Name	3-ethyl-7-[[4-(1~{H}-pyrazolo[4,3-b]pyridin-6-yl)piperazin-1-yl]methyl]-1~{H}-1,5-naphthyridin-2-one
SMILES	c1c(cnc2c1[nH]c(=O)c(c2)CC)CN3CCN(CC3)c4cc5c(cn[nH]5)nc4
Canonical_SMILES	CCc1cc2ncc(cc2[nH]c1=O)CN1CCN(CC1)c1cnc2c(c1)[nH]nc2
InChI	1/C21H23N7O/c1-2-15-8-17-18(25-21(15)29)7-14(10-22-17)13-27-3-5-28(6-4-27)16-9-19-20(23-11-16)12-24-26-19/h7-12H,2-6,13H2,1H3,(H,24,26)(H,25,29)/f/h25-26H
InChI_3D	1S/C21H23N7O/c1-2-15-8-17-18(25-21(15)29)7-14(10-22-17)13-27-3-5-28(6-4-27)16-9-19-20(23-11-16)12-24-26-19/h7-12H,2-6,13H2,1H3,(H,24,26)(H,25,29)
AuxInfo	1/1/N:19,21,17,18,15,16,1,12,2,3,5,4,20,6,13,10,11,9,8,7,14,23,22,24,26,25,28,27,29/E:(3,4)(5,6)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1s3;s4;d2s7;s1;s2d5;d9;s11;d12;s13;;;s15;s16;;s6;s13s19;s5d7;d3s11;d4;s8s24;s9s14;s10s15s16;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:.8707,.5096,0;-5.2143,1.9843,0;0,-1.0089,0;-7.0402,3.8105,0;-4.3464,3.498,0;;-6.0824,3.4992,0;-6.0824,2.4921,0;1.7414,0,0;-4.3464,2.4922,0;1.7371,-1.0089,0;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;-5.2144,3.9959,0;.8707,-1.5082,0;-7.6322,2.9957,0;-7.0401,2.1811,0;2.6125,.5036,0;-3.4789,1.9948,0;-1.735,.9949,0;4.3535,.4879,0;.8707,1.0096,0;-5.2143,1.4843,0;-.4326,-1.2595,0;-7.1947,4.286,0;-3.9138,3.7487,0;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;-7.1946,1.7056,0;2.614,1.0036,0;
Duplicates	CHEMBL5190645_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190645_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190645_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190645_p0.sdf