CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196723_p7 (2539542)

Formula C₂₂H₂₄N₅O₃

MW 406.46

InChIKey VQGIUGREGZOJMG-KXFGFSBFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 2.4593

PSA 99.43

MR 124.239

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.20233

PM7_Total_Energy_ev -4835.56299

PM7_Electronic_Energy_ev -39315.16278

PM7_Dipole_Debye 9.30232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.241

PM7_LUMO_Energy_ev -4.593

PM7_COSMO_Area_square_ang 418.93

PM7_COSMO_Volue_cubic_ang 473.19

PM7_Electron_Affinity_ev 4.593

PM7_Ionization_Energy_ev 11.241

PM7_Energy_Gap_ev 6.648

PM7_Global_Hardness_ev 3.324

PM7_Global_Softness_ev 0.3008423586040915

PM7_Chemical_Potential_ev -7.917

PM7_Electronigativity_ev 7.917

PM7_Back_Donation_Energy_ev -0.831

PM7_Electrophilicity_ev 9.428232400722022

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

SMILES c1cc2c(cc1N3CC[NH+](CC3)Cc4cc5c(cc(c(=O)[nH]5)CC)nc4)[nH]c(=O)o2

Canonical_SMILES CCc1cc2ncc(cc2[nH]c1=O)C[NH+]1CCN(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)/p+1/fC22H24N5O3/h24-26H/q+1

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)/p+1

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:54nCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-4.4086,4.3706,0;-4.7577,5.3138,0;.8707,.5096,0;-2.7768,4.9636,0;0,-1.0089,0;;-3.4181,4.1955,0;1.7414,0,0;-3.1148,5.9048,0;-4.1064,6.0801,0;1.7371,-1.0089,0;2.6039,-1.5142,0;3.4805,-1.0162,0;3.4848,-.0075,0;-3.3408,7.5186,0;-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;2.6125,.5036,0;-2.6415,6.7938,0;-3.0751,3.2562,0;-2.3856,1.3679,0;4.3535,.4879,0;-3.1668,8.5034,0;-4.246,7.0774,0;-4.729,3.9868,0;-5.2501,5.4008,0;.8707,1.0096,0;-2.2845,4.8764,0;-.4326,-1.2595,0;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;2.614,1.0036,0;-2.1464,6.8632,0;-2.5571,.8982,0;

Duplicates CHEMBL5196723_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196723_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196723_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196723_p7.sdf

Formula	C₂₂H₂₄N₅O₃
MW	406.46
InChIKey	VQGIUGREGZOJMG-KXFGFSBFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	2.4593
PSA	99.43
MR	124.239
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.20233
PM7_Total_Energy_ev	-4835.56299
PM7_Electronic_Energy_ev	-39315.16278
PM7_Dipole_Debye	9.30232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.241
PM7_LUMO_Energy_ev	-4.593
PM7_COSMO_Area_square_ang	418.93
PM7_COSMO_Volue_cubic_ang	473.19
PM7_Electron_Affinity_ev	4.593
PM7_Ionization_Energy_ev	11.241
PM7_Energy_Gap_ev	6.648
PM7_Global_Hardness_ev	3.324
PM7_Global_Softness_ev	0.3008423586040915
PM7_Chemical_Potential_ev	-7.917
PM7_Electronigativity_ev	7.917
PM7_Back_Donation_Energy_ev	-0.831
PM7_Electrophilicity_ev	9.428232400722022
OPENEYE_Name	5-[4-[(7-ethyl-6-oxo-5~{H}-1,5-naphthyridin-3-yl)methyl]piperazin-4-ium-1-yl]-3~{H}-1,3-benzoxazol-2-one
SMILES	c1cc2c(cc1N3CC[NH+](CC3)Cc4cc5c(cc(c(=O)[nH]5)CC)nc4)[nH]c(=O)o2
Canonical_SMILES	CCc1cc2ncc(cc2[nH]c1=O)C[NH+]1CCN(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)/p+1/fC22H24N5O3/h24-26H/q+1
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)/p+1
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:54nCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-4.4086,4.3706,0;-4.7577,5.3138,0;.8707,.5096,0;-2.7768,4.9636,0;0,-1.0089,0;;-3.4181,4.1955,0;1.7414,0,0;-3.1148,5.9048,0;-4.1064,6.0801,0;1.7371,-1.0089,0;2.6039,-1.5142,0;3.4805,-1.0162,0;3.4848,-.0075,0;-3.3408,7.5186,0;-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;2.6125,.5036,0;-2.6415,6.7938,0;-3.0751,3.2562,0;-2.3856,1.3679,0;4.3535,.4879,0;-3.1668,8.5034,0;-4.246,7.0774,0;-4.729,3.9868,0;-5.2501,5.4008,0;.8707,1.0096,0;-2.2845,4.8764,0;-.4326,-1.2595,0;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;2.614,1.0036,0;-2.1464,6.8632,0;-2.5571,.8982,0;
Duplicates	CHEMBL5196723_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196723_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196723_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196723_p7.sdf