CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00817 (925)

Formula C₁₇H₁₄N₂O₃

MW 294.31

InChIKey XBPZXDSZHPDXQU-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.1

logP 2.7816

PSA 72.19

MR 84.4673

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.11955

PM7_Total_Energy_ev -3535.00615

PM7_Electronic_Energy_ev -24463.3069

PM7_Dipole_Debye 5.125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.152

PM7_LUMO_Energy_ev -1.105

PM7_COSMO_Area_square_ang 307.5

PM7_COSMO_Volue_cubic_ang 340.66

PM7_Electron_Affinity_ev 1.105

PM7_Ionization_Energy_ev 9.152

PM7_Energy_Gap_ev 8.047

PM7_Global_Hardness_ev 4.0235

PM7_Global_Softness_ev 0.24853982850751832

PM7_Chemical_Potential_ev -5.1285

PM7_Electronigativity_ev 5.1285

PM7_Back_Donation_Energy_ev -1.005875

PM7_Electrophilicity_ev 3.2684866720516963

OPENEYE_Name 1-ethyl-4-oxo-7-(4-pyridyl)quinoline-3-carboxylic acid

SMILES c1cc2c(cc1c3ccncc3)n(cc(c2=O)C(=O)O)CC

Canonical_SMILES CCn1cc(C(=O)O)c(=O)c2c1cc(cc2)c1ccncc1

InChI 1/C17H14N2O3/c1-2-19-10-14(17(21)22)16(20)13-4-3-12(9-15(13)19)11-5-7-18-8-6-11/h3-10H,2H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C17H14N2O3/c1-2-19-10-14(17(21)22)16(20)13-4-3-12(9-15(13)19)11-5-7-18-8-6-11/h3-10H,2H2,1H3,(H,21,22)

AuxInfo 1/1/N:16,17,1,2,3,4,6,7,5,12,9,8,10,14,11,13,15,18,19,20,21,22/E:(5,6)(7,8)(21,22)/F:16,17,1,2,3,4,6,7,5,12,9,8,10,14,11,13,15,18,19,20,22,21/E:(5,6)(7,8)/rA:36nCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1d5;s3d4s8;s2;s5d10;;s10;d12s13;s14;;s16;s6d7;s11s12s17;d13;d15;s15;s1;s2;s3;s4;s5;s6;s7;s12;s16;s16;s16;s17;s17;s22;/rC:;.8707,-.4993,0;-1.7306,1.0012,0;-.8676,2.5064,0;.8707,1.5185,0;-2.6026,1.5013,0;-1.7396,3.0064,0;0,1.0089,0;-.8675,1.5063,0;1.7371,0,0;1.7414,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;2.6183,3.5125,0;2.6154,2.5125,0;-2.6115,2.5064,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.4326,-.2506,0;.8712,-.9993,0;-1.7284,.5013,0;-.4349,2.757,0;.8707,2.0185,0;-3.0341,1.2487,0;-1.7396,3.5064,0;3.9191,1.2491,0;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;3.1154,2.511,0;2.1154,2.514,0;5.6441,-.2695,0;

Duplicates DB00817

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00817.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00817.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00817.sdf

Formula	C₁₇H₁₄N₂O₃
MW	294.31
InChIKey	XBPZXDSZHPDXQU-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.1
logP	2.7816
PSA	72.19
MR	84.4673
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.11955
PM7_Total_Energy_ev	-3535.00615
PM7_Electronic_Energy_ev	-24463.3069
PM7_Dipole_Debye	5.125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.152
PM7_LUMO_Energy_ev	-1.105
PM7_COSMO_Area_square_ang	307.5
PM7_COSMO_Volue_cubic_ang	340.66
PM7_Electron_Affinity_ev	1.105
PM7_Ionization_Energy_ev	9.152
PM7_Energy_Gap_ev	8.047
PM7_Global_Hardness_ev	4.0235
PM7_Global_Softness_ev	0.24853982850751832
PM7_Chemical_Potential_ev	-5.1285
PM7_Electronigativity_ev	5.1285
PM7_Back_Donation_Energy_ev	-1.005875
PM7_Electrophilicity_ev	3.2684866720516963
OPENEYE_Name	1-ethyl-4-oxo-7-(4-pyridyl)quinoline-3-carboxylic acid
SMILES	c1cc2c(cc1c3ccncc3)n(cc(c2=O)C(=O)O)CC
Canonical_SMILES	CCn1cc(C(=O)O)c(=O)c2c1cc(cc2)c1ccncc1
InChI	1/C17H14N2O3/c1-2-19-10-14(17(21)22)16(20)13-4-3-12(9-15(13)19)11-5-7-18-8-6-11/h3-10H,2H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C17H14N2O3/c1-2-19-10-14(17(21)22)16(20)13-4-3-12(9-15(13)19)11-5-7-18-8-6-11/h3-10H,2H2,1H3,(H,21,22)
AuxInfo	1/1/N:16,17,1,2,3,4,6,7,5,12,9,8,10,14,11,13,15,18,19,20,21,22/E:(5,6)(7,8)(21,22)/F:16,17,1,2,3,4,6,7,5,12,9,8,10,14,11,13,15,18,19,20,22,21/E:(5,6)(7,8)/rA:36nCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1d5;s3d4s8;s2;s5d10;;s10;d12s13;s14;;s16;s6d7;s11s12s17;d13;d15;s15;s1;s2;s3;s4;s5;s6;s7;s12;s16;s16;s16;s17;s17;s22;/rC:;.8707,-.4993,0;-1.7306,1.0012,0;-.8676,2.5064,0;.8707,1.5185,0;-2.6026,1.5013,0;-1.7396,3.0064,0;0,1.0089,0;-.8675,1.5063,0;1.7371,0,0;1.7414,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;2.6183,3.5125,0;2.6154,2.5125,0;-2.6115,2.5064,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.4326,-.2506,0;.8712,-.9993,0;-1.7284,.5013,0;-.4349,2.757,0;.8707,2.0185,0;-3.0341,1.2487,0;-1.7396,3.5064,0;3.9191,1.2491,0;2.1183,3.5139,0;3.1183,3.511,0;2.6198,4.0125,0;3.1154,2.511,0;2.1154,2.514,0;5.6441,-.2695,0;
Duplicates	DB00817
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00817.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00817.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00817.sdf