CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04152_p0 (4452)

Formula C₁₁H₁₄N₂O₄

MW 238.24

InChIKey HJEPOXZLPHUVFE-YENFCIRVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.37

logP 1.1899

PSA 109.32

MR 60.7859

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.29245

PM7_Total_Energy_ev -3092.19691

PM7_Electronic_Energy_ev -19788.77527

PM7_Dipole_Debye 6.36621

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.177

PM7_LUMO_Energy_ev -0.455

PM7_COSMO_Area_square_ang 242.03

PM7_COSMO_Volue_cubic_ang 275.8

PM7_Electron_Affinity_ev 0.455

PM7_Ionization_Energy_ev 9.177

PM7_Energy_Gap_ev 8.722

PM7_Global_Hardness_ev 4.361

PM7_Global_Softness_ev 0.22930520522815867

PM7_Chemical_Potential_ev -4.816

PM7_Electronigativity_ev 4.816

PM7_Back_Donation_Energy_ev -1.09025

PM7_Electrophilicity_ev 2.6592359550561797

OPENEYE_Name (2~{S})-2-amino-3-(3-oxo-7,8-dihydro-6~{H}-cyclohepta[d]isoxazol-4-yl)propanoic acid

SMILES C1=C(c2c(o[nH]c2=O)CCC1)CC(C(=O)O)N

Canonical_SMILES OC(=O)[C@H](CC1=CCCCc2c1c(=O)[nH]o2)N

InChI 1/C11H14N2O4/c12-7(11(15)16)5-6-3-1-2-4-8-9(6)10(14)13-17-8/h3,7H,1-2,4-5,12H2,(H,13,14)(H,15,16)/f/h13,15H

InChI_3D 1S/C11H14N2O4/c12-7(11(15)16)5-6-3-1-2-4-8-9(6)10(14)13-17-8/h3,7H,1-2,4-5,12H2,(H,13,14)(H,15,16)/t7-/m0/s1

AuxInfo 1/1/N:7,9,1,8,10,3,11,4,2,5,6,13,12,14,15,17,16/E:(15,16)/F:7,9,1,8,10,3,11,4,2,5,6,13,12,14,17,15,16/rA:31cCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:;d1s2;d2;s2;;s1;s4;s7s8;s3;s6s10;s5;s11;d5;d6;s4s12;s6;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s17;/rC:.434,-.9043,0;2.1989,-.4923,0;1.4131,-1.1217,0;2.2003,.5077,0;3.15,-.8066,0;.8919,-3.2962,0;;1.4123,1.1345,0;.4318,.9084,0;1.6395,-2.0957,0;1.866,-3.0698,0;3.7428,.0008,0;2.0924,-4.0438,0;3.4543,-1.7592,0;.2088,-2.5659,0;3.1582,.8139,0;.601,-4.2529,0;.1231,-1.2959,0;-.3907,-.3121,0;-.3918,.3106,0;1.1945,1.5846,0;1.8027,1.4469,0;-.0561,1.0176,0;.4302,1.4084,0;2.1265,-1.9825,0;1.1525,-2.2089,0;2.353,-2.9565,0;4.2428,-.0017,0;2.5708,-4.1892,0;1.7273,-4.3853,0;.114,-4.3662,0;

Duplicates DB04152_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04152_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04152_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04152_p0.sdf

Formula	C₁₁H₁₄N₂O₄
MW	238.24
InChIKey	HJEPOXZLPHUVFE-YENFCIRVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.37
logP	1.1899
PSA	109.32
MR	60.7859
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.29245
PM7_Total_Energy_ev	-3092.19691
PM7_Electronic_Energy_ev	-19788.77527
PM7_Dipole_Debye	6.36621
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.177
PM7_LUMO_Energy_ev	-0.455
PM7_COSMO_Area_square_ang	242.03
PM7_COSMO_Volue_cubic_ang	275.8
PM7_Electron_Affinity_ev	0.455
PM7_Ionization_Energy_ev	9.177
PM7_Energy_Gap_ev	8.722
PM7_Global_Hardness_ev	4.361
PM7_Global_Softness_ev	0.22930520522815867
PM7_Chemical_Potential_ev	-4.816
PM7_Electronigativity_ev	4.816
PM7_Back_Donation_Energy_ev	-1.09025
PM7_Electrophilicity_ev	2.6592359550561797
OPENEYE_Name	(2~{S})-2-amino-3-(3-oxo-7,8-dihydro-6~{H}-cyclohepta[d]isoxazol-4-yl)propanoic acid
SMILES	C1=C(c2c(o[nH]c2=O)CCC1)CC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](CC1=CCCCc2c1c(=O)[nH]o2)N
InChI	1/C11H14N2O4/c12-7(11(15)16)5-6-3-1-2-4-8-9(6)10(14)13-17-8/h3,7H,1-2,4-5,12H2,(H,13,14)(H,15,16)/f/h13,15H
InChI_3D	1S/C11H14N2O4/c12-7(11(15)16)5-6-3-1-2-4-8-9(6)10(14)13-17-8/h3,7H,1-2,4-5,12H2,(H,13,14)(H,15,16)/t7-/m0/s1
AuxInfo	1/1/N:7,9,1,8,10,3,11,4,2,5,6,13,12,14,15,17,16/E:(15,16)/F:7,9,1,8,10,3,11,4,2,5,6,13,12,14,17,15,16/rA:31cCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:;d1s2;d2;s2;;s1;s4;s7s8;s3;s6s10;s5;s11;d5;d6;s4s12;s6;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s17;/rC:.434,-.9043,0;2.1989,-.4923,0;1.4131,-1.1217,0;2.2003,.5077,0;3.15,-.8066,0;.8919,-3.2962,0;;1.4123,1.1345,0;.4318,.9084,0;1.6395,-2.0957,0;1.866,-3.0698,0;3.7428,.0008,0;2.0924,-4.0438,0;3.4543,-1.7592,0;.2088,-2.5659,0;3.1582,.8139,0;.601,-4.2529,0;.1231,-1.2959,0;-.3907,-.3121,0;-.3918,.3106,0;1.1945,1.5846,0;1.8027,1.4469,0;-.0561,1.0176,0;.4302,1.4084,0;2.1265,-1.9825,0;1.1525,-2.2089,0;2.353,-2.9565,0;4.2428,-.0017,0;2.5708,-4.1892,0;1.7273,-4.3853,0;.114,-4.3662,0;
Duplicates	DB04152_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04152_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04152_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04152_p0.sdf