CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03898_p0 (4193)

Formula C₈H₈ClNO₃

MW 201.61

InChIKey FLZDFFKRJPLFGS-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.48

logP 1.8303

PSA 83.55

MR 47.7272

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.89807

PM7_Total_Energy_ev -2429.65998

PM7_Electronic_Energy_ev -12408.99687

PM7_Dipole_Debye 4.22889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.631

PM7_LUMO_Energy_ev -0.782

PM7_COSMO_Area_square_ang 209.62

PM7_COSMO_Volue_cubic_ang 218.23

PM7_Electron_Affinity_ev 0.782

PM7_Ionization_Energy_ev 9.631

PM7_Energy_Gap_ev 8.849

PM7_Global_Hardness_ev 4.4245

PM7_Global_Softness_ev 0.22601423889705052

PM7_Chemical_Potential_ev -5.2065

PM7_Electronigativity_ev 5.2065

PM7_Back_Donation_Energy_ev -1.106125

PM7_Electrophilicity_ev 3.06335656571364

OPENEYE_Name (2~{S})-2-amino-2-(3-chloro-4-hydroxy-phenyl)acetic acid

SMILES c1cc(c(cc1C(C(=O)O)N)Cl)O

Canonical_SMILES OC(=O)[C@H](c1ccc(c(c1)Cl)O)N

InChI 1/C8H8ClNO3/c9-5-3-4(1-2-6(5)11)7(10)8(12)13/h1-3,7,11H,10H2,(H,12,13)/f/h12H

InChI_3D 1S/C8H8ClNO3/c9-5-3-4(1-2-6(5)11)7(10)8(12)13/h1-3,7,11H,10H2,(H,12,13)/t7-/m0/s1

AuxInfo 1/1/N:1,2,3,4,6,5,8,7,13,9,11,10,12/E:(12,13)/F:1,2,3,4,6,5,8,7,13,9,11,12,10/rA:21cCCCCCCCCNOOOClHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4s7;s8;d7;s5;s7;s6;s1;s2;s3;s8;s9;s9;s11;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.2471,-.881,0;2.3818,-.3797,0;2.883,.4856,0;3.2456,-1.881,0;-1.735,2.0001,0;4.1138,-.3822,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1311,-.8123,0;2.6337,.919,0;3.383,.4849,0;-2.1673,1.7489,0;4.5465,-.6328,0;

Duplicates DB03898_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03898_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03898_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03898_p0.sdf

Formula	C₈H₈ClNO₃
MW	201.61
InChIKey	FLZDFFKRJPLFGS-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.48
logP	1.8303
PSA	83.55
MR	47.7272
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.89807
PM7_Total_Energy_ev	-2429.65998
PM7_Electronic_Energy_ev	-12408.99687
PM7_Dipole_Debye	4.22889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.631
PM7_LUMO_Energy_ev	-0.782
PM7_COSMO_Area_square_ang	209.62
PM7_COSMO_Volue_cubic_ang	218.23
PM7_Electron_Affinity_ev	0.782
PM7_Ionization_Energy_ev	9.631
PM7_Energy_Gap_ev	8.849
PM7_Global_Hardness_ev	4.4245
PM7_Global_Softness_ev	0.22601423889705052
PM7_Chemical_Potential_ev	-5.2065
PM7_Electronigativity_ev	5.2065
PM7_Back_Donation_Energy_ev	-1.106125
PM7_Electrophilicity_ev	3.06335656571364
OPENEYE_Name	(2~{S})-2-amino-2-(3-chloro-4-hydroxy-phenyl)acetic acid
SMILES	c1cc(c(cc1C(C(=O)O)N)Cl)O
Canonical_SMILES	OC(=O)[C@H](c1ccc(c(c1)Cl)O)N
InChI	1/C8H8ClNO3/c9-5-3-4(1-2-6(5)11)7(10)8(12)13/h1-3,7,11H,10H2,(H,12,13)/f/h12H
InChI_3D	1S/C8H8ClNO3/c9-5-3-4(1-2-6(5)11)7(10)8(12)13/h1-3,7,11H,10H2,(H,12,13)/t7-/m0/s1
AuxInfo	1/1/N:1,2,3,4,6,5,8,7,13,9,11,10,12/E:(12,13)/F:1,2,3,4,6,5,8,7,13,9,11,12,10/rA:21cCCCCCCCCNOOOClHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4s7;s8;d7;s5;s7;s6;s1;s2;s3;s8;s9;s9;s11;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.2471,-.881,0;2.3818,-.3797,0;2.883,.4856,0;3.2456,-1.881,0;-1.735,2.0001,0;4.1138,-.3822,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1311,-.8123,0;2.6337,.919,0;3.383,.4849,0;-2.1673,1.7489,0;4.5465,-.6328,0;
Duplicates	DB03898_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03898_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03898_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03898_p0.sdf