CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13627 (11402)

Formula C₁₃H₁₁NO₅

MW 261.23

InChIKey KYGZCKSPAKDVKC-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.04

logP 1.4483

PSA 77.76

MR 67.2993

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.60512

PM7_Total_Energy_ev -3406.99023

PM7_Electronic_Energy_ev -21424.91663

PM7_Dipole_Debye 7.1655

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.826

PM7_LUMO_Energy_ev -0.905

PM7_COSMO_Area_square_ang 259.13

PM7_COSMO_Volue_cubic_ang 280.28

PM7_Electron_Affinity_ev 0.905

PM7_Ionization_Energy_ev 8.826

PM7_Energy_Gap_ev 7.921

PM7_Global_Hardness_ev 3.9605

PM7_Global_Softness_ev 0.2524933720489837

PM7_Chemical_Potential_ev -4.8655

PM7_Electronigativity_ev 4.8655

PM7_Back_Donation_Energy_ev -0.990125

PM7_Electrophilicity_ev 2.9886491920212093

OPENEYE_Name 5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid

SMILES c1c2c(cc3c1OCO3)n(cc(c2=O)C(=O)O)CC

Canonical_SMILES CCn1cc(C(=O)O)c(=O)c2c1cc1OCOc1c2

InChI 1/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)

AuxInfo 1/1/N:12,13,1,2,7,11,3,9,4,5,6,8,10,14,15,16,19,17,18/E:(16,17)/F:12,13,1,2,7,11,3,9,4,5,6,8,10,14,15,19,16,17,18/rA:30nCCCCCCCCCCCCCNOOOOOHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3;d7s8;s9;;;s12;s4s7s13;d8;d10;s5s11;s6s11;s10;s1;s2;s7;s11;s11;s12;s12;s12;s13;s13;s19;/rC:2.6037,-1.5046,0;2.6012,.5067,0;1.7371,-1.0057,0;1.7357,0,0;3.4722,-1.0081,0;3.4726,-.0003,0;;.8679,-1.5035,0;0,-1.0057,0;-.8653,-1.5069,0;5.0234,-.5047,0;.868,2.5078,0;.8679,1.5078,0;.8679,.5078,0;.8676,-2.5035,0;-1.732,-1.0082,0;4.4307,-1.3199,0;4.4313,.3108,0;-.8639,-2.5069,0;2.6029,-2.0046,0;2.6005,1.0067,0;-.4337,.2487,0;5.3951,-.1703,0;5.3949,-.8394,0;.368,2.5078,0;1.368,2.5078,0;.868,3.0078,0;1.3679,1.5078,0;.3679,1.5078,0;-1.2966,-2.7575,0;

Duplicates DB13627

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13627.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13627.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13627.sdf

Formula	C₁₃H₁₁NO₅
MW	261.23
InChIKey	KYGZCKSPAKDVKC-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.04
logP	1.4483
PSA	77.76
MR	67.2993
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.60512
PM7_Total_Energy_ev	-3406.99023
PM7_Electronic_Energy_ev	-21424.91663
PM7_Dipole_Debye	7.1655
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.826
PM7_LUMO_Energy_ev	-0.905
PM7_COSMO_Area_square_ang	259.13
PM7_COSMO_Volue_cubic_ang	280.28
PM7_Electron_Affinity_ev	0.905
PM7_Ionization_Energy_ev	8.826
PM7_Energy_Gap_ev	7.921
PM7_Global_Hardness_ev	3.9605
PM7_Global_Softness_ev	0.2524933720489837
PM7_Chemical_Potential_ev	-4.8655
PM7_Electronigativity_ev	4.8655
PM7_Back_Donation_Energy_ev	-0.990125
PM7_Electrophilicity_ev	2.9886491920212093
OPENEYE_Name	5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid
SMILES	c1c2c(cc3c1OCO3)n(cc(c2=O)C(=O)O)CC
Canonical_SMILES	CCn1cc(C(=O)O)c(=O)c2c1cc1OCOc1c2
InChI	1/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)
AuxInfo	1/1/N:12,13,1,2,7,11,3,9,4,5,6,8,10,14,15,16,19,17,18/E:(16,17)/F:12,13,1,2,7,11,3,9,4,5,6,8,10,14,15,19,16,17,18/rA:30nCCCCCCCCCCCCCNOOOOOHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3;d7s8;s9;;;s12;s4s7s13;d8;d10;s5s11;s6s11;s10;s1;s2;s7;s11;s11;s12;s12;s12;s13;s13;s19;/rC:2.6037,-1.5046,0;2.6012,.5067,0;1.7371,-1.0057,0;1.7357,0,0;3.4722,-1.0081,0;3.4726,-.0003,0;;.8679,-1.5035,0;0,-1.0057,0;-.8653,-1.5069,0;5.0234,-.5047,0;.868,2.5078,0;.8679,1.5078,0;.8679,.5078,0;.8676,-2.5035,0;-1.732,-1.0082,0;4.4307,-1.3199,0;4.4313,.3108,0;-.8639,-2.5069,0;2.6029,-2.0046,0;2.6005,1.0067,0;-.4337,.2487,0;5.3951,-.1703,0;5.3949,-.8394,0;.368,2.5078,0;1.368,2.5078,0;.868,3.0078,0;1.3679,1.5078,0;.3679,1.5078,0;-1.2966,-2.7575,0;
Duplicates	DB13627
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13627.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13627.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13627.sdf