CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13029_t0 (10791)

Formula C₂₅H₁₈N₄O₃

MW 422.44

InChIKey JJWKQXNHYDJXKF-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.03

logP 3.0594

PSA 87.46

MR 125.233

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.48208

PM7_Total_Energy_ev -4939.62462

PM7_Electronic_Energy_ev -39454.95007

PM7_Dipole_Debye 2.02108

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.215

PM7_LUMO_Energy_ev -1.331

PM7_COSMO_Area_square_ang 448.05

PM7_COSMO_Volue_cubic_ang 487.16

PM7_Electron_Affinity_ev 1.331

PM7_Ionization_Energy_ev 9.215

PM7_Energy_Gap_ev 7.884

PM7_Global_Hardness_ev 3.942

PM7_Global_Softness_ev 0.2536783358701167

PM7_Chemical_Potential_ev -5.273

PM7_Electronigativity_ev 5.273

PM7_Back_Donation_Energy_ev -0.9855

PM7_Electrophilicity_ev 3.5267033231862

OPENEYE_Name ~{N}-cyclopropyl-1-[3-[2-(1-oxidopyridin-1-ium-3-yl)ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide

SMILES C(#Cc1ccc[n+](c1)[O-])c2cccc(c2)n3c4c(cccn4)c(=O)c(c3)C(=O)NC5CC5

Canonical_SMILES ON1CCCC(C1)C#Cc1cccc(c1)n1cc(C(=O)NC2CC2)c(=O)c2c1nccc2

InChI 1/C25H18N4O3/c30-23-21-7-2-12-26-24(21)29(16-22(23)25(31)27-19-10-11-19)20-6-1-4-17(14-20)8-9-18-5-3-13-28(32)15-18/h1-7,12-16,19H,10-11H2,(H,27,31)/f/h27H

InChI_3D 1S/C25H24N4O3/c30-23-21-7-2-12-26-24(21)29(16-22(23)25(31)27-19-10-11-19)20-6-1-4-17(14-20)8-9-18-5-3-13-28(32)15-18/h1-2,4,6-7,12,14,16,18-19,32H,3,5,10-11,13,15H2,(H,27,31)

AuxInfo 1/1/N:3,4,5,6,7,9,8,1,2,23,24,11,12,10,13,19,14,15,25,17,16,21,20,18,22,26,29,27,28,31,32,30/E:(10,11)/F:m/E:m/CRV:28.5/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNO-OOHHHHHHHHHHHHHHHHHH/rB:t1;;;;d3;d5;d4;s3;;s4;s5;;s1s6d10;s2s7d13;s8;d9s10;d16;;s16;d19s20;s21;;s23;s23s24;d11s18;d12s13;s17s18s19;s22s25;s27;d20;d22;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s23;s23;s24;s24;s25;s29;/rC:.8885,4.5317,0;.0247,5.0355,0;3.4873,4.0229,0;;-2.5742,5.5443,0;2.6213,4.5229,0;-1.7081,5.0443,0;.8707,-.4993,0;3.4844,3.0177,0;1.7494,3.0227,0;0,1.0089,0;-2.5712,6.5495,0;-.8362,6.5444,0;1.7523,4.0279,0;-.8392,5.5392,0;1.7371,0,0;2.6154,2.5125,0;1.7414,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;6.7246,.2415,0;7.0617,-.7,0;6.0757,-.5219,0;.8707,1.5185,0;-1.7023,7.0547,0;2.6125,1.5125,0;5.2125,-.017,0;-1.6993,8.0547,0;2.5983,-1.5053,0;4.3381,-1.5121,0;3.9207,4.2722,0;-.4326,-.2506,0;-3.0075,5.2949,0;2.6227,5.0229,0;-1.7096,4.5443,0;.8712,-.9993,0;3.9174,2.7677,0;1.3149,2.7753,0;-.4338,1.2576,0;-3.0043,6.7995,0;-.4018,6.7919,0;3.9191,1.2491,0;7.159,.4891,0;6.4055,.6265,0;7.0594,-1.2,0;7.5545,-.6155,0;5.9024,-.9909,0;5.2153,.483,0;

Duplicates DB13029_t0;DB13029_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13029_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13029_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13029_t0.sdf

Formula	C₂₅H₁₈N₄O₃
MW	422.44
InChIKey	JJWKQXNHYDJXKF-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.03
logP	3.0594
PSA	87.46
MR	125.233
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.48208
PM7_Total_Energy_ev	-4939.62462
PM7_Electronic_Energy_ev	-39454.95007
PM7_Dipole_Debye	2.02108
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.215
PM7_LUMO_Energy_ev	-1.331
PM7_COSMO_Area_square_ang	448.05
PM7_COSMO_Volue_cubic_ang	487.16
PM7_Electron_Affinity_ev	1.331
PM7_Ionization_Energy_ev	9.215
PM7_Energy_Gap_ev	7.884
PM7_Global_Hardness_ev	3.942
PM7_Global_Softness_ev	0.2536783358701167
PM7_Chemical_Potential_ev	-5.273
PM7_Electronigativity_ev	5.273
PM7_Back_Donation_Energy_ev	-0.9855
PM7_Electrophilicity_ev	3.5267033231862
OPENEYE_Name	~{N}-cyclopropyl-1-[3-[2-(1-oxidopyridin-1-ium-3-yl)ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
SMILES	C(#Cc1ccc[n+](c1)[O-])c2cccc(c2)n3c4c(cccn4)c(=O)c(c3)C(=O)NC5CC5
Canonical_SMILES	ON1CCCC(C1)C#Cc1cccc(c1)n1cc(C(=O)NC2CC2)c(=O)c2c1nccc2
InChI	1/C25H18N4O3/c30-23-21-7-2-12-26-24(21)29(16-22(23)25(31)27-19-10-11-19)20-6-1-4-17(14-20)8-9-18-5-3-13-28(32)15-18/h1-7,12-16,19H,10-11H2,(H,27,31)/f/h27H
InChI_3D	1S/C25H24N4O3/c30-23-21-7-2-12-26-24(21)29(16-22(23)25(31)27-19-10-11-19)20-6-1-4-17(14-20)8-9-18-5-3-13-28(32)15-18/h1-2,4,6-7,12,14,16,18-19,32H,3,5,10-11,13,15H2,(H,27,31)
AuxInfo	1/1/N:3,4,5,6,7,9,8,1,2,23,24,11,12,10,13,19,14,15,25,17,16,21,20,18,22,26,29,27,28,31,32,30/E:(10,11)/F:m/E:m/CRV:28.5/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNO-OOHHHHHHHHHHHHHHHHHH/rB:t1;;;;d3;d5;d4;s3;;s4;s5;;s1s6d10;s2s7d13;s8;d9s10;d16;;s16;d19s20;s21;;s23;s23s24;d11s18;d12s13;s17s18s19;s22s25;s27;d20;d22;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s23;s23;s24;s24;s25;s29;/rC:.8885,4.5317,0;.0247,5.0355,0;3.4873,4.0229,0;;-2.5742,5.5443,0;2.6213,4.5229,0;-1.7081,5.0443,0;.8707,-.4993,0;3.4844,3.0177,0;1.7494,3.0227,0;0,1.0089,0;-2.5712,6.5495,0;-.8362,6.5444,0;1.7523,4.0279,0;-.8392,5.5392,0;1.7371,0,0;2.6154,2.5125,0;1.7414,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;6.7246,.2415,0;7.0617,-.7,0;6.0757,-.5219,0;.8707,1.5185,0;-1.7023,7.0547,0;2.6125,1.5125,0;5.2125,-.017,0;-1.6993,8.0547,0;2.5983,-1.5053,0;4.3381,-1.5121,0;3.9207,4.2722,0;-.4326,-.2506,0;-3.0075,5.2949,0;2.6227,5.0229,0;-1.7096,4.5443,0;.8712,-.9993,0;3.9174,2.7677,0;1.3149,2.7753,0;-.4338,1.2576,0;-3.0043,6.7995,0;-.4018,6.7919,0;3.9191,1.2491,0;7.159,.4891,0;6.4055,.6265,0;7.0594,-1.2,0;7.5545,-.6155,0;5.9024,-.9909,0;5.2153,.483,0;
Duplicates	DB13029_t0;DB13029_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13029_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13029_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13029_t0.sdf