CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28016_p0 (7976)

Formula C₉H₉Cl₂NO₃

MW 250.08

InChIKey MPHURJQUHZHALJ-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

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 -1.78

logP 2.3537

PSA 83.55

MR 57.5442

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.9555

PM7_Total_Energy_ev -2833.13503

PM7_Electronic_Energy_ev -15717.21621

PM7_Dipole_Debye 2.26691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.679

PM7_LUMO_Energy_ev -0.954

PM7_COSMO_Area_square_ang 241.72

PM7_COSMO_Volue_cubic_ang 261.57

PM7_Electron_Affinity_ev 0.954

PM7_Ionization_Energy_ev 9.679

PM7_Energy_Gap_ev 8.725

PM7_Global_Hardness_ev 4.3625

PM7_Global_Softness_ev 0.22922636103151864

PM7_Chemical_Potential_ev -5.3165

PM7_Electronigativity_ev 5.3165

PM7_Back_Donation_Energy_ev -1.090625

PM7_Electrophilicity_ev 3.2395612893982806

OPENEYE_Name (2~{S})-2-amino-3-(3,5-dichloro-4-hydroxy-phenyl)propanoic acid

SMILES c1c(cc(c(c1Cl)O)Cl)CC(C(=O)O)N

Canonical_SMILES OC(=O)[C@H](Cc1cc(Cl)c(c(c1)Cl)O)N

InChI 1/C9H9Cl2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/f/h14H

InChI_3D 1S/C9H9Cl2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1

AuxInfo 1/1/N:1,2,8,3,5,6,9,4,7,14,15,10,12,11,13/E:(1,2)(5,6)(10,11)(14,15)/F:1,2,8,3,5,6,9,4,7,14,15,10,12,13,11/E:(1,2)(5,6)(10,11)/rA:24cCCCCCCCCCNOOOClClHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;s3;s7s8;s9;d7;s4;s7;s5;s6;s1;s2;s8;s8;s9;s10;s10;s12;s13;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.0968,-1.3703,0;-1.7328,-.0038,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-2.5956,-2.2371,0;1.735,2.0001,0;-1.0968,-1.3689,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-1.4822,-.4364,0;-1.9834,.4289,0;-2.8487,-.0724,0;-3.4627,-1.5063,0;-3.8968,-.7569,0;1.7365,2.5001,0;-.8462,-1.8015,0;

Duplicates ChEBI28016_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28016_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28016_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28016_p0.sdf

Formula	C₉H₉Cl₂NO₃
MW	250.08
InChIKey	MPHURJQUHZHALJ-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
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	-1.78
logP	2.3537
PSA	83.55
MR	57.5442
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.9555
PM7_Total_Energy_ev	-2833.13503
PM7_Electronic_Energy_ev	-15717.21621
PM7_Dipole_Debye	2.26691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.679
PM7_LUMO_Energy_ev	-0.954
PM7_COSMO_Area_square_ang	241.72
PM7_COSMO_Volue_cubic_ang	261.57
PM7_Electron_Affinity_ev	0.954
PM7_Ionization_Energy_ev	9.679
PM7_Energy_Gap_ev	8.725
PM7_Global_Hardness_ev	4.3625
PM7_Global_Softness_ev	0.22922636103151864
PM7_Chemical_Potential_ev	-5.3165
PM7_Electronigativity_ev	5.3165
PM7_Back_Donation_Energy_ev	-1.090625
PM7_Electrophilicity_ev	3.2395612893982806
OPENEYE_Name	(2~{S})-2-amino-3-(3,5-dichloro-4-hydroxy-phenyl)propanoic acid
SMILES	c1c(cc(c(c1Cl)O)Cl)CC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](Cc1cc(Cl)c(c(c1)Cl)O)N
InChI	1/C9H9Cl2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/f/h14H
InChI_3D	1S/C9H9Cl2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1
AuxInfo	1/1/N:1,2,8,3,5,6,9,4,7,14,15,10,12,11,13/E:(1,2)(5,6)(10,11)(14,15)/F:1,2,8,3,5,6,9,4,7,14,15,10,12,13,11/E:(1,2)(5,6)(10,11)/rA:24cCCCCCCCCCNOOOClClHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;s3;s7s8;s9;d7;s4;s7;s5;s6;s1;s2;s8;s8;s9;s10;s10;s12;s13;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.0968,-1.3703,0;-1.7328,-.0038,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-2.5956,-2.2371,0;1.735,2.0001,0;-1.0968,-1.3689,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-1.4822,-.4364,0;-1.9834,.4289,0;-2.8487,-.0724,0;-3.4627,-1.5063,0;-3.8968,-.7569,0;1.7365,2.5001,0;-.8462,-1.8015,0;
Duplicates	ChEBI28016_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28016_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28016_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28016_p0.sdf