CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08251 (7828)

Formula C₁₇H₁₄N₂O₆

MW 342.31

InChIKey JNRAPROKLOUIRA-KIZHELSPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.18

logP 1.6097

PSA 133.66

MR 86.0213

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.44514

PM7_Total_Energy_ev -4421.43369

PM7_Electronic_Energy_ev -30111.35148

PM7_Dipole_Debye 4.3466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.145

PM7_LUMO_Energy_ev -1.337

PM7_COSMO_Area_square_ang 349.83

PM7_COSMO_Volue_cubic_ang 386.49

PM7_Electron_Affinity_ev 1.337

PM7_Ionization_Energy_ev 10.145

PM7_Energy_Gap_ev 8.808

PM7_Global_Hardness_ev 4.404

PM7_Global_Softness_ev 0.22706630336058128

PM7_Chemical_Potential_ev -5.741

PM7_Electronigativity_ev 5.741

PM7_Back_Donation_Energy_ev -1.101

PM7_Electrophilicity_ev 3.7419483424159856

OPENEYE_Name 4-[5-[[(1~{S})-1-(carboxymethyl)-2-oxo-ethyl]carbamoyl]-3-pyridyl]benzoic acid

SMILES c1cc(ccc1c2cc(cnc2)C(=O)NC(C=O)CC(=O)O)C(=O)O

Canonical_SMILES O=C[C@@H](NC(=O)c1cncc(c1)c1ccc(cc1)C(=O)O)CC(=O)O

InChI 1/C17H14N2O6/c20-9-14(6-15(21)22)19-16(23)13-5-12(7-18-8-13)10-1-3-11(4-2-10)17(24)25/h1-5,7-9,14H,6H2,(H,19,23)(H,21,22)(H,24,25)/f/h19,21,24H

InChI_3D 1S/C17H14N2O6/c20-9-14(6-15(21)22)19-16(23)13-5-12(7-18-8-13)10-1-3-11(4-2-10)17(24)25/h1-5,7-9,14H,6H2,(H,19,23)(H,21,22)(H,24,25)/t14-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,16,6,7,12,8,10,9,11,17,15,13,14,18,19,20,23,25,21,22,24/E:(1,2)(3,4)(21,22)(24,25)/F:1,2,3,4,5,16,6,7,12,8,10,9,11,17,15,13,14,18,19,20,25,23,21,24,22/E:(1,2)(3,4)/rA:39cCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6s8;s3d4;s5d7;;s11;s10;;s15;s12s16;d6s7;s13s17;d12;d13;d14;d15;s14;s15;s1;s2;s3;s4;s5;s6;s7;s12;s16;s16;s17;s19;s24;s25;/rC:-1.7284,-1.0038,0;-2.5981,.4975,0;-2.5982,-1.5076,0;-3.4679,-.0063,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;-.8675,.4975,0;-3.4724,-1.0115,0;.8675,.4975,0;4.3301,-.5075,0;1.7328,-.0038,0;-4.3377,-1.5127,0;4.4674,1.7243,0;3.9661,.859,0;3.4648,-.0063,0;0,2.0104,0;2.5995,.495,0;5.1969,-.0088,0;1.7313,-1.0038,0;-5.2044,-1.014,0;5.4674,1.7229,0;-4.3362,-2.5127,0;3.9686,2.5911,0;-1.2947,-1.2525,0;-2.5981,.9975,0;-2.596,-2.0076,0;-3.9006,.2443,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.3294,-1.0075,0;4.3988,.6084,0;3.5335,1.1097,0;3.2142,-.4389,0;2.6003,.995,0;-4.7689,-2.7634,0;4.2192,3.0237,0;

Duplicates DB08251

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08251.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08251.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08251.sdf

Formula	C₁₇H₁₄N₂O₆
MW	342.31
InChIKey	JNRAPROKLOUIRA-KIZHELSPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.18
logP	1.6097
PSA	133.66
MR	86.0213
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.44514
PM7_Total_Energy_ev	-4421.43369
PM7_Electronic_Energy_ev	-30111.35148
PM7_Dipole_Debye	4.3466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.145
PM7_LUMO_Energy_ev	-1.337
PM7_COSMO_Area_square_ang	349.83
PM7_COSMO_Volue_cubic_ang	386.49
PM7_Electron_Affinity_ev	1.337
PM7_Ionization_Energy_ev	10.145
PM7_Energy_Gap_ev	8.808
PM7_Global_Hardness_ev	4.404
PM7_Global_Softness_ev	0.22706630336058128
PM7_Chemical_Potential_ev	-5.741
PM7_Electronigativity_ev	5.741
PM7_Back_Donation_Energy_ev	-1.101
PM7_Electrophilicity_ev	3.7419483424159856
OPENEYE_Name	4-[5-[[(1~{S})-1-(carboxymethyl)-2-oxo-ethyl]carbamoyl]-3-pyridyl]benzoic acid
SMILES	c1cc(ccc1c2cc(cnc2)C(=O)NC(C=O)CC(=O)O)C(=O)O
Canonical_SMILES	O=C[C@@H](NC(=O)c1cncc(c1)c1ccc(cc1)C(=O)O)CC(=O)O
InChI	1/C17H14N2O6/c20-9-14(6-15(21)22)19-16(23)13-5-12(7-18-8-13)10-1-3-11(4-2-10)17(24)25/h1-5,7-9,14H,6H2,(H,19,23)(H,21,22)(H,24,25)/f/h19,21,24H
InChI_3D	1S/C17H14N2O6/c20-9-14(6-15(21)22)19-16(23)13-5-12(7-18-8-13)10-1-3-11(4-2-10)17(24)25/h1-5,7-9,14H,6H2,(H,19,23)(H,21,22)(H,24,25)/t14-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,16,6,7,12,8,10,9,11,17,15,13,14,18,19,20,23,25,21,22,24/E:(1,2)(3,4)(21,22)(24,25)/F:1,2,3,4,5,16,6,7,12,8,10,9,11,17,15,13,14,18,19,20,25,23,21,24,22/E:(1,2)(3,4)/rA:39cCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6s8;s3d4;s5d7;;s11;s10;;s15;s12s16;d6s7;s13s17;d12;d13;d14;d15;s14;s15;s1;s2;s3;s4;s5;s6;s7;s12;s16;s16;s17;s19;s24;s25;/rC:-1.7284,-1.0038,0;-2.5981,.4975,0;-2.5982,-1.5076,0;-3.4679,-.0063,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;-.8675,.4975,0;-3.4724,-1.0115,0;.8675,.4975,0;4.3301,-.5075,0;1.7328,-.0038,0;-4.3377,-1.5127,0;4.4674,1.7243,0;3.9661,.859,0;3.4648,-.0063,0;0,2.0104,0;2.5995,.495,0;5.1969,-.0088,0;1.7313,-1.0038,0;-5.2044,-1.014,0;5.4674,1.7229,0;-4.3362,-2.5127,0;3.9686,2.5911,0;-1.2947,-1.2525,0;-2.5981,.9975,0;-2.596,-2.0076,0;-3.9006,.2443,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.3294,-1.0075,0;4.3988,.6084,0;3.5335,1.1097,0;3.2142,-.4389,0;2.6003,.995,0;-4.7689,-2.7634,0;4.2192,3.0237,0;
Duplicates	DB08251
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08251.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08251.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08251.sdf