CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196723_p0 (2539541)

Formula C₂₂H₂₃N₅O₃

MW 405.46

InChIKey VQGIUGREGZOJMG-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 2.2451

PSA 98.23

MR 123.276

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.59546

PM7_Total_Energy_ev -4828.7031

PM7_Electronic_Energy_ev -38843.6232

PM7_Dipole_Debye 5.20247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.469

PM7_LUMO_Energy_ev -1.18

PM7_COSMO_Area_square_ang 417.21

PM7_COSMO_Volue_cubic_ang 467.79

PM7_Electron_Affinity_ev 1.18

PM7_Ionization_Energy_ev 8.469

PM7_Energy_Gap_ev 7.289

PM7_Global_Hardness_ev 3.6445

PM7_Global_Softness_ev 0.27438606118809167

PM7_Chemical_Potential_ev -4.8245

PM7_Electronigativity_ev 4.8245

PM7_Back_Donation_Energy_ev -0.911125

PM7_Electrophilicity_ev 3.1932775757991494

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

SMILES c1cc2c(cc1N3CCN(CC3)Cc4cc5c(cc(c(=O)[nH]5)CC)nc4)[nH]c(=O)o2

Canonical_SMILES CCc1cc2ncc(cc2[nH]c1=O)CN1CCN(CC1)c1ccc2c(c1)[nH]c(=O)o2

InChI 1/C22H23N5O3/c1-2-15-10-17-18(24-21(15)28)9-14(12-23-17)13-26-5-7-27(8-6-26)16-3-4-20-19(11-16)25-22(29)30-20/h3-4,9-12H,2,5-8,13H2,1H3,(H,24,28)(H,25,29)/f/h24-25H

InChI_3D 1S/C22H23N5O3/c1-2-15-10-17-18(24-21(15)28)9-14(12-23-17)13-26-5-7-27(8-6-26)16-3-4-20-19(11-16)25-22(29)30-20/h3-4,9-12H,2,5-8,13H2,1H3,(H,24,28)(H,25,29)

AuxInfo 1/1/N:20,22,1,2,18,19,16,17,3,12,4,5,21,6,13,7,11,8,9,10,14,15,23,24,25,27,26,28,29,30/E:(5,6)(7,8)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s5;s1d4;s3;s4;s2d9;d8;s11;d12;s13;;;;s16;s17;;s6;s13s20;d5s11;s8s14;s9s15;s7s16s17;s18s19s21;d14;d15;s10s15;s1;s2;s3;s4;s5;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;s25;/rC:-5.2166,1.988,0;-6.0913,2.4844,0;.8707,.5096,0;-4.3508,3.4928,0;0,-1.0089,0;;-4.3464,2.4922,0;1.7414,0,0;-5.2156,3.9949,0;-6.0869,3.4901,0;1.7371,-1.0089,0;2.6039,-1.5142,0;3.4805,-1.0162,0;3.4848,-.0075,0;-6.4282,5.0835,0;-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;2.6125,.5036,0;-5.4264,4.9798,0;-3.4789,1.9948,0;-1.735,.9949,0;4.3535,.4879,0;-6.9296,5.9488,0;-6.8363,4.1629,0;-5.2144,1.488,0;-6.524,2.2337,0;.8707,1.0096,0;-3.918,3.7433,0;-.4326,-1.2595,0;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;2.614,1.0036,0;-5.0924,5.3518,0;

Duplicates CHEMBL5196723_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196723_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196723_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196723_p0.sdf

Formula	C₂₂H₂₃N₅O₃
MW	405.46
InChIKey	VQGIUGREGZOJMG-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	2.2451
PSA	98.23
MR	123.276
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.59546
PM7_Total_Energy_ev	-4828.7031
PM7_Electronic_Energy_ev	-38843.6232
PM7_Dipole_Debye	5.20247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.469
PM7_LUMO_Energy_ev	-1.18
PM7_COSMO_Area_square_ang	417.21
PM7_COSMO_Volue_cubic_ang	467.79
PM7_Electron_Affinity_ev	1.18
PM7_Ionization_Energy_ev	8.469
PM7_Energy_Gap_ev	7.289
PM7_Global_Hardness_ev	3.6445
PM7_Global_Softness_ev	0.27438606118809167
PM7_Chemical_Potential_ev	-4.8245
PM7_Electronigativity_ev	4.8245
PM7_Back_Donation_Energy_ev	-0.911125
PM7_Electrophilicity_ev	3.1932775757991494
OPENEYE_Name	5-[4-[(7-ethyl-6-oxo-5~{H}-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-3~{H}-1,3-benzoxazol-2-one
SMILES	c1cc2c(cc1N3CCN(CC3)Cc4cc5c(cc(c(=O)[nH]5)CC)nc4)[nH]c(=O)o2
Canonical_SMILES	CCc1cc2ncc(cc2[nH]c1=O)CN1CCN(CC1)c1ccc2c(c1)[nH]c(=O)o2
InChI	1/C22H23N5O3/c1-2-15-10-17-18(24-21(15)28)9-14(12-23-17)13-26-5-7-27(8-6-26)16-3-4-20-19(11-16)25-22(29)30-20/h3-4,9-12H,2,5-8,13H2,1H3,(H,24,28)(H,25,29)/f/h24-25H
InChI_3D	1S/C22H23N5O3/c1-2-15-10-17-18(24-21(15)28)9-14(12-23-17)13-26-5-7-27(8-6-26)16-3-4-20-19(11-16)25-22(29)30-20/h3-4,9-12H,2,5-8,13H2,1H3,(H,24,28)(H,25,29)
AuxInfo	1/1/N:20,22,1,2,18,19,16,17,3,12,4,5,21,6,13,7,11,8,9,10,14,15,23,24,25,27,26,28,29,30/E:(5,6)(7,8)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s5;s1d4;s3;s4;s2d9;d8;s11;d12;s13;;;;s16;s17;;s6;s13s20;d5s11;s8s14;s9s15;s7s16s17;s18s19s21;d14;d15;s10s15;s1;s2;s3;s4;s5;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;s25;/rC:-5.2166,1.988,0;-6.0913,2.4844,0;.8707,.5096,0;-4.3508,3.4928,0;0,-1.0089,0;;-4.3464,2.4922,0;1.7414,0,0;-5.2156,3.9949,0;-6.0869,3.4901,0;1.7371,-1.0089,0;2.6039,-1.5142,0;3.4805,-1.0162,0;3.4848,-.0075,0;-6.4282,5.0835,0;-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;2.6125,.5036,0;-5.4264,4.9798,0;-3.4789,1.9948,0;-1.735,.9949,0;4.3535,.4879,0;-6.9296,5.9488,0;-6.8363,4.1629,0;-5.2144,1.488,0;-6.524,2.2337,0;.8707,1.0096,0;-3.918,3.7433,0;-.4326,-1.2595,0;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;2.614,1.0036,0;-5.0924,5.3518,0;
Duplicates	CHEMBL5196723_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196723_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196723_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196723_p0.sdf