CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16135 (12860)

Formula C₁₆H₁₆N₂O₆

MW 332.31

InChIKey IKRKQQLJYBAPQT-FQFUPTBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.15

logP 0.751

PSA 117.86

MR 84.557

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.81777

PM7_Total_Energy_ev -4323.61265

PM7_Electronic_Energy_ev -31236.13129

PM7_Dipole_Debye 4.15351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.16

PM7_LUMO_Energy_ev -1.028

PM7_COSMO_Area_square_ang 332.26

PM7_COSMO_Volue_cubic_ang 372.48

PM7_Electron_Affinity_ev 1.028

PM7_Ionization_Energy_ev 9.16

PM7_Energy_Gap_ev 8.132

PM7_Global_Hardness_ev 4.066

PM7_Global_Softness_ev 0.24594195769798327

PM7_Chemical_Potential_ev -5.094

PM7_Electronigativity_ev 5.094

PM7_Back_Donation_Energy_ev -1.0165

PM7_Electrophilicity_ev 3.1909537629119527

OPENEYE_Name 2-[[1-(cyclopropylmethoxy)-4-hydroxy-2-oxo-quinoline-3-carbonyl]amino]acetic acid

SMILES c1ccc2c(c1)c(c(c(=O)n2OCC3CC3)C(=O)NCC(=O)O)O

Canonical_SMILES OC(=O)CNC(=O)c1c(O)c2ccccc2n(c1=O)OCC1CC1

InChI 1/C16H16N2O6/c19-12(20)7-17-15(22)13-14(21)10-3-1-2-4-11(10)18(16(13)23)24-8-9-5-6-9/h1-4,9,21H,5-8H2,(H,17,22)(H,19,20)/f/h17,19H

InChI_3D 1S/C16H16N2O6/c19-12(20)7-17-15(22)13-14(21)10-3-1-2-4-11(10)18(16(13)23)24-8-9-5-6-9/h1-4,9,21H,5-8H2,(H,17,22)(H,19,20)

AuxInfo 1/1/N:1,2,3,4,12,13,15,16,14,5,6,11,8,7,10,9,18,17,21,23,22,20,19,24/E:(5,6)(19,20)/F:1,2,3,4,12,13,15,16,14,5,6,11,8,7,10,9,18,17,23,21,22,20,19,24/E:(5,6)/rA:40nCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s8;s8;;;s12;s12s13;s11;s14;s6s9;s10s15;d9;d10;d11;s7;s11;s16s17;s1;s2;s3;s4;s12;s12;s13;s13;s14;s15;s15;s16;s16;s18;s22;s23;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;4.3437,-.5122,0;6.9389,-1.0267,0;4.6617,4.8233,0;5.6461,4.6471,0;5.001,3.8806,0;6.0757,-.5219,0;3.4829,3.01,0;2.6125,1.5125,0;5.2125,-.017,0;4.3535,1.4968,0;4.3381,-1.5121,0;6.9333,-2.0267,0;2.5983,-1.5053,0;7.8078,-.5316,0;2.6154,2.5125,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;4.6632,5.3233,0;4.1691,4.738,0;6.0787,4.3963,0;5.8181,5.1166,0;5.3215,3.4968,0;5.8233,-.9535,0;6.3282,-.0903,0;3.7316,2.5762,0;3.2342,3.4437,0;5.2153,.483,0;3.0299,-1.7577,0;8.2394,-.784,0;

Duplicates DB16135

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16135.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16135.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16135.sdf

Formula	C₁₆H₁₆N₂O₆
MW	332.31
InChIKey	IKRKQQLJYBAPQT-FQFUPTBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.15
logP	0.751
PSA	117.86
MR	84.557
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.81777
PM7_Total_Energy_ev	-4323.61265
PM7_Electronic_Energy_ev	-31236.13129
PM7_Dipole_Debye	4.15351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.16
PM7_LUMO_Energy_ev	-1.028
PM7_COSMO_Area_square_ang	332.26
PM7_COSMO_Volue_cubic_ang	372.48
PM7_Electron_Affinity_ev	1.028
PM7_Ionization_Energy_ev	9.16
PM7_Energy_Gap_ev	8.132
PM7_Global_Hardness_ev	4.066
PM7_Global_Softness_ev	0.24594195769798327
PM7_Chemical_Potential_ev	-5.094
PM7_Electronigativity_ev	5.094
PM7_Back_Donation_Energy_ev	-1.0165
PM7_Electrophilicity_ev	3.1909537629119527
OPENEYE_Name	2-[[1-(cyclopropylmethoxy)-4-hydroxy-2-oxo-quinoline-3-carbonyl]amino]acetic acid
SMILES	c1ccc2c(c1)c(c(c(=O)n2OCC3CC3)C(=O)NCC(=O)O)O
Canonical_SMILES	OC(=O)CNC(=O)c1c(O)c2ccccc2n(c1=O)OCC1CC1
InChI	1/C16H16N2O6/c19-12(20)7-17-15(22)13-14(21)10-3-1-2-4-11(10)18(16(13)23)24-8-9-5-6-9/h1-4,9,21H,5-8H2,(H,17,22)(H,19,20)/f/h17,19H
InChI_3D	1S/C16H16N2O6/c19-12(20)7-17-15(22)13-14(21)10-3-1-2-4-11(10)18(16(13)23)24-8-9-5-6-9/h1-4,9,21H,5-8H2,(H,17,22)(H,19,20)
AuxInfo	1/1/N:1,2,3,4,12,13,15,16,14,5,6,11,8,7,10,9,18,17,21,23,22,20,19,24/E:(5,6)(19,20)/F:1,2,3,4,12,13,15,16,14,5,6,11,8,7,10,9,18,17,23,21,22,20,19,24/E:(5,6)/rA:40nCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s8;s8;;;s12;s12s13;s11;s14;s6s9;s10s15;d9;d10;d11;s7;s11;s16s17;s1;s2;s3;s4;s12;s12;s13;s13;s14;s15;s15;s16;s16;s18;s22;s23;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;4.3437,-.5122,0;6.9389,-1.0267,0;4.6617,4.8233,0;5.6461,4.6471,0;5.001,3.8806,0;6.0757,-.5219,0;3.4829,3.01,0;2.6125,1.5125,0;5.2125,-.017,0;4.3535,1.4968,0;4.3381,-1.5121,0;6.9333,-2.0267,0;2.5983,-1.5053,0;7.8078,-.5316,0;2.6154,2.5125,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;4.6632,5.3233,0;4.1691,4.738,0;6.0787,4.3963,0;5.8181,5.1166,0;5.3215,3.4968,0;5.8233,-.9535,0;6.3282,-.0903,0;3.7316,2.5762,0;3.2342,3.4437,0;5.2153,.483,0;3.0299,-1.7577,0;8.2394,-.784,0;
Duplicates	DB16135
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16135.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16135.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16135.sdf