CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02566_t0 (2841)

Formula C₁₂H₁₃NO₄

MW 235.24

InChIKey FCGZNXGKWUHBKD-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.74

logP 1.2834

PSA 90.65

MR 61.0429

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.68084

PM7_Total_Energy_ev -3016.53687

PM7_Electronic_Energy_ev -18615.72145

PM7_Dipole_Debye 6.03285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.589

PM7_LUMO_Energy_ev -1.097

PM7_COSMO_Area_square_ang 251.66

PM7_COSMO_Volue_cubic_ang 270.99

PM7_Electron_Affinity_ev 1.097

PM7_Ionization_Energy_ev 9.589

PM7_Energy_Gap_ev 8.492

PM7_Global_Hardness_ev 4.246

PM7_Global_Softness_ev 0.23551577955723033

PM7_Chemical_Potential_ev -5.343

PM7_Electronigativity_ev 5.343

PM7_Back_Donation_Energy_ev -1.0615

PM7_Electrophilicity_ev 3.3617109043805935

OPENEYE_Name (8~{S})-8-hydroxy-4-[(1~{S})-1-hydroxyethyl]-7,8-dihydroquinoline-2-carboxylic acid

SMILES c1c(c2c(nc1C(=O)O)C(CC=C2)O)C(C)O

Canonical_SMILES C[C@@H](c1cc(nc2c1C=CC[C@@H]2O)C(=O)O)O

InChI 1/C12H13NO4/c1-6(14)8-5-9(12(16)17)13-11-7(8)3-2-4-10(11)15/h2-3,5-6,10,14-15H,4H2,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C12H13NO4/c1-6(14)8-5-9(12(16)17)13-11-7(8)3-2-4-10(11)15/h2-3,5-6,10,14-15H,4H2,1H3,(H,16,17)/t6-,10-/m0/s1

AuxInfo 1/1/N:11,7,6,9,1,12,2,3,4,10,5,8,13,17,16,14,15/E:(16,17)/F:11,7,6,9,1,12,2,3,4,10,5,8,13,17,16,15,14/rA:30cCCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:;d1s2;s1;d2;s2;d6;s4;s7;s5s9;;s3s11;d4s5;d8;s8;s10;s12;s1;s6;s7;s9;s9;s10;s11;s11;s11;s12;s15;s16;s17;/rC:3.4805,-.0073,0;1.7371,0,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7414,1.0089,0;.8707,-.4993,0;;4.3535,1.4968,0;0,1.0089,0;.8707,1.5185,0;2.5927,-2.5053,0;2.5983,-1.5053,0;2.6125,1.5125,0;5.2168,.9922,0;4.3588,2.4968,0;-.2568,2.8569,0;3.5983,-1.5109,0;3.9121,-.2597,0;.8712,-.9993,0;-.4326,-.2506,0;-.4922,.9211,0;-.1729,1.4781,0;1.1928,1.9009,0;3.0927,-2.5081,0;2.0928,-2.5025,0;2.59,-3.0053,0;2.0983,-1.5025,0;4.7932,2.7444,0;-.0867,3.327,0;3.8459,-1.9453,0;

Duplicates DB02566_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02566_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02566_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02566_t0.sdf

Formula	C₁₂H₁₃NO₄
MW	235.24
InChIKey	FCGZNXGKWUHBKD-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.74
logP	1.2834
PSA	90.65
MR	61.0429
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.68084
PM7_Total_Energy_ev	-3016.53687
PM7_Electronic_Energy_ev	-18615.72145
PM7_Dipole_Debye	6.03285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.589
PM7_LUMO_Energy_ev	-1.097
PM7_COSMO_Area_square_ang	251.66
PM7_COSMO_Volue_cubic_ang	270.99
PM7_Electron_Affinity_ev	1.097
PM7_Ionization_Energy_ev	9.589
PM7_Energy_Gap_ev	8.492
PM7_Global_Hardness_ev	4.246
PM7_Global_Softness_ev	0.23551577955723033
PM7_Chemical_Potential_ev	-5.343
PM7_Electronigativity_ev	5.343
PM7_Back_Donation_Energy_ev	-1.0615
PM7_Electrophilicity_ev	3.3617109043805935
OPENEYE_Name	(8~{S})-8-hydroxy-4-[(1~{S})-1-hydroxyethyl]-7,8-dihydroquinoline-2-carboxylic acid
SMILES	c1c(c2c(nc1C(=O)O)C(CC=C2)O)C(C)O
Canonical_SMILES	C[C@@H](c1cc(nc2c1C=CC[C@@H]2O)C(=O)O)O
InChI	1/C12H13NO4/c1-6(14)8-5-9(12(16)17)13-11-7(8)3-2-4-10(11)15/h2-3,5-6,10,14-15H,4H2,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C12H13NO4/c1-6(14)8-5-9(12(16)17)13-11-7(8)3-2-4-10(11)15/h2-3,5-6,10,14-15H,4H2,1H3,(H,16,17)/t6-,10-/m0/s1
AuxInfo	1/1/N:11,7,6,9,1,12,2,3,4,10,5,8,13,17,16,14,15/E:(16,17)/F:11,7,6,9,1,12,2,3,4,10,5,8,13,17,16,15,14/rA:30cCCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:;d1s2;s1;d2;s2;d6;s4;s7;s5s9;;s3s11;d4s5;d8;s8;s10;s12;s1;s6;s7;s9;s9;s10;s11;s11;s11;s12;s15;s16;s17;/rC:3.4805,-.0073,0;1.7371,0,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7414,1.0089,0;.8707,-.4993,0;;4.3535,1.4968,0;0,1.0089,0;.8707,1.5185,0;2.5927,-2.5053,0;2.5983,-1.5053,0;2.6125,1.5125,0;5.2168,.9922,0;4.3588,2.4968,0;-.2568,2.8569,0;3.5983,-1.5109,0;3.9121,-.2597,0;.8712,-.9993,0;-.4326,-.2506,0;-.4922,.9211,0;-.1729,1.4781,0;1.1928,1.9009,0;3.0927,-2.5081,0;2.0928,-2.5025,0;2.59,-3.0053,0;2.0983,-1.5025,0;4.7932,2.7444,0;-.0867,3.327,0;3.8459,-1.9453,0;
Duplicates	DB02566_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02566_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02566_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02566_t0.sdf