CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02566_t1 (2842)

Formula C₁₂H₁₂NO₄

MW 234.23

InChIKey SNXBLKODNRCBKP-MGDOAUMDNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.77

logP 1.3521

PSA 87.49

MR 59.9846

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.83286

PM7_Total_Energy_ev -3005.12732

PM7_Electronic_Energy_ev -18279.48068

PM7_Dipole_Debye 17.60668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.094

PM7_LUMO_Energy_ev 2.256

PM7_COSMO_Area_square_ang 247.63

PM7_COSMO_Volue_cubic_ang 266.49

PM7_Electron_Affinity_ev -2.256

PM7_Ionization_Energy_ev 5.094

PM7_Energy_Gap_ev 7.35

PM7_Global_Hardness_ev 3.675

PM7_Global_Softness_ev 0.272108843537415

PM7_Chemical_Potential_ev -1.419

PM7_Electronigativity_ev 1.419

PM7_Back_Donation_Energy_ev -0.91875

PM7_Electrophilicity_ev 0.2739538775510204

OPENEYE_Name 4-[(1~{S})-1-hydroxyethyl]-8-oxo-6,7-dihydro-5~{H}-quinoline-2-carboxylate

SMILES c1c(c2c(nc1C(=O)[O-])C(=O)CCC2)C(C)O

Canonical_SMILES C[C@@H](c1cc(nc2c1CCCC2=O)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/h5-6,14H,2-4H2,1H3,(H,16,17)/p-1/fC12H12NO4/q-1

InChI_3D 1S/C12H13NO4/c1-6(14)8-5-9(12(16)17)13-11-7(8)3-2-4-10(11)15/h5-6,14H,2-4H2,1H3,(H,16,17)/t6-/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:m/E:m/rA:29cCCCCCCCCCCCCNOO-OOHHHHHHHHHHHH/rB:;d1s2;s1;d2;s2;s6;s4;s7;s5s9;;s3s11;d4s5;d8;s8;d10;s12;s1;s6;s6;s7;s7;s9;s9;s11;s11;s11;s12;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;.8707,2.5185,0;3.5983,-1.5109,0;3.9121,-.2597,0;1.1923,-.8822,0;.55,-.8829,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9211,0;-.1729,1.4781,0;3.0927,-2.5081,0;2.0928,-2.5025,0;2.59,-3.0053,0;2.0983,-1.5025,0;3.8459,-1.9453,0;

Duplicates DB02566_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02566_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02566_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02566_t1.sdf

Formula	C₁₂H₁₂NO₄
MW	234.23
InChIKey	SNXBLKODNRCBKP-MGDOAUMDNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.77
logP	1.3521
PSA	87.49
MR	59.9846
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.83286
PM7_Total_Energy_ev	-3005.12732
PM7_Electronic_Energy_ev	-18279.48068
PM7_Dipole_Debye	17.60668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.094
PM7_LUMO_Energy_ev	2.256
PM7_COSMO_Area_square_ang	247.63
PM7_COSMO_Volue_cubic_ang	266.49
PM7_Electron_Affinity_ev	-2.256
PM7_Ionization_Energy_ev	5.094
PM7_Energy_Gap_ev	7.35
PM7_Global_Hardness_ev	3.675
PM7_Global_Softness_ev	0.272108843537415
PM7_Chemical_Potential_ev	-1.419
PM7_Electronigativity_ev	1.419
PM7_Back_Donation_Energy_ev	-0.91875
PM7_Electrophilicity_ev	0.2739538775510204
OPENEYE_Name	4-[(1~{S})-1-hydroxyethyl]-8-oxo-6,7-dihydro-5~{H}-quinoline-2-carboxylate
SMILES	c1c(c2c(nc1C(=O)[O-])C(=O)CCC2)C(C)O
Canonical_SMILES	C[C@@H](c1cc(nc2c1CCCC2=O)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/h5-6,14H,2-4H2,1H3,(H,16,17)/p-1/fC12H12NO4/q-1
InChI_3D	1S/C12H13NO4/c1-6(14)8-5-9(12(16)17)13-11-7(8)3-2-4-10(11)15/h5-6,14H,2-4H2,1H3,(H,16,17)/t6-/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:m/E:m/rA:29cCCCCCCCCCCCCNOO-OOHHHHHHHHHHHH/rB:;d1s2;s1;d2;s2;s6;s4;s7;s5s9;;s3s11;d4s5;d8;s8;d10;s12;s1;s6;s6;s7;s7;s9;s9;s11;s11;s11;s12;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;.8707,2.5185,0;3.5983,-1.5109,0;3.9121,-.2597,0;1.1923,-.8822,0;.55,-.8829,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9211,0;-.1729,1.4781,0;3.0927,-2.5081,0;2.0928,-2.5025,0;2.59,-3.0053,0;2.0983,-1.5025,0;3.8459,-1.9453,0;
Duplicates	DB02566_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02566_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02566_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02566_t1.sdf