CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08687 (8310)

Formula C₁₂H₉ClN₂O₄

MW 280.67

InChIKey OUQVKRKGTAUJQA-VTORVXMGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.67

logP 1.7991

PSA 99.52

MR 68.351

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.70135

PM7_Total_Energy_ev -3416.10809

PM7_Electronic_Energy_ev -20802.38116

PM7_Dipole_Debye 2.41482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.186

PM7_LUMO_Energy_ev -1.493

PM7_COSMO_Area_square_ang 272.58

PM7_COSMO_Volue_cubic_ang 289.2

PM7_Electron_Affinity_ev 1.493

PM7_Ionization_Energy_ev 9.186

PM7_Energy_Gap_ev 7.693

PM7_Global_Hardness_ev 3.8465

PM7_Global_Softness_ev 0.2599766021058105

PM7_Chemical_Potential_ev -5.3395

PM7_Electronigativity_ev 5.3395

PM7_Back_Donation_Energy_ev -0.961625

PM7_Electrophilicity_ev 3.7060002924736772

OPENEYE_Name 2-[(1-chloro-4-hydroxy-isoquinoline-3-carbonyl)amino]acetic acid

SMILES c1ccc2c(c1)c(c(nc2Cl)C(=O)NCC(=O)O)O

Canonical_SMILES OC(=O)CNC(=O)c1nc(Cl)c2c(c1O)cccc2

InChI 1/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)/f/h14,16H

InChI_3D 1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)

AuxInfo 1/1/N:1,2,3,4,12,5,6,11,8,7,9,10,19,14,13,16,18,17,15/E:(16,17)/F:1,2,3,4,12,5,6,11,8,7,9,10,19,14,13,18,16,17,15/rA:28nCCCCCCCCCCCCNNOOOOClHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s6;s8;;s11;s8d9;s10s12;d10;d11;s7;s11;s9;s1;s2;s3;s4;s12;s12;s14;s17;s18;/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;2.6125,1.5125,0;4.3437,-.5122,0;6.9389,-1.0267,0;6.0757,-.5219,0;3.4848,1.0014,0;5.2125,-.017,0;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;5.8233,-.9535,0;6.3282,-.0903,0;5.2153,.483,0;3.0299,-1.7577,0;8.2394,-.784,0;

Duplicates DB08687

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08687.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08687.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08687.sdf

Formula	C₁₂H₉ClN₂O₄
MW	280.67
InChIKey	OUQVKRKGTAUJQA-VTORVXMGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.67
logP	1.7991
PSA	99.52
MR	68.351
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.70135
PM7_Total_Energy_ev	-3416.10809
PM7_Electronic_Energy_ev	-20802.38116
PM7_Dipole_Debye	2.41482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.186
PM7_LUMO_Energy_ev	-1.493
PM7_COSMO_Area_square_ang	272.58
PM7_COSMO_Volue_cubic_ang	289.2
PM7_Electron_Affinity_ev	1.493
PM7_Ionization_Energy_ev	9.186
PM7_Energy_Gap_ev	7.693
PM7_Global_Hardness_ev	3.8465
PM7_Global_Softness_ev	0.2599766021058105
PM7_Chemical_Potential_ev	-5.3395
PM7_Electronigativity_ev	5.3395
PM7_Back_Donation_Energy_ev	-0.961625
PM7_Electrophilicity_ev	3.7060002924736772
OPENEYE_Name	2-[(1-chloro-4-hydroxy-isoquinoline-3-carbonyl)amino]acetic acid
SMILES	c1ccc2c(c1)c(c(nc2Cl)C(=O)NCC(=O)O)O
Canonical_SMILES	OC(=O)CNC(=O)c1nc(Cl)c2c(c1O)cccc2
InChI	1/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)/f/h14,16H
InChI_3D	1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
AuxInfo	1/1/N:1,2,3,4,12,5,6,11,8,7,9,10,19,14,13,16,18,17,15/E:(16,17)/F:1,2,3,4,12,5,6,11,8,7,9,10,19,14,13,18,16,17,15/rA:28nCCCCCCCCCCCCNNOOOOClHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s6;s8;;s11;s8d9;s10s12;d10;d11;s7;s11;s9;s1;s2;s3;s4;s12;s12;s14;s17;s18;/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;2.6125,1.5125,0;4.3437,-.5122,0;6.9389,-1.0267,0;6.0757,-.5219,0;3.4848,1.0014,0;5.2125,-.017,0;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;5.8233,-.9535,0;6.3282,-.0903,0;5.2153,.483,0;3.0299,-1.7577,0;8.2394,-.784,0;
Duplicates	DB08687
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08687.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08687.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08687.sdf