CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28016_p7 (7977)

Formula C₉H₈Cl₂NO₃

MW 249.07

InChIKey MPHURJQUHZHALJ-BPPUWOSQNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.53

logP 0.9366

PSA 85.17

MR 58.8019

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.18928

PM7_Total_Energy_ev -2821.35454

PM7_Electronic_Energy_ev -15284.16103

PM7_Dipole_Debye 4.012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.84

PM7_LUMO_Energy_ev 2.958

PM7_COSMO_Area_square_ang 241.64

PM7_COSMO_Volue_cubic_ang 259.59

PM7_Electron_Affinity_ev -2.958

PM7_Ionization_Energy_ev 4.84

PM7_Energy_Gap_ev 7.798

PM7_Global_Hardness_ev 3.899

PM7_Global_Softness_ev 0.25647601949217746

PM7_Chemical_Potential_ev -0.941

PM7_Electronigativity_ev 0.941

PM7_Back_Donation_Energy_ev -0.97475

PM7_Electrophilicity_ev 0.1135523211079764

OPENEYE_Name (2~{S})-2-azaniumyl-3-(3,5-dichloro-4-oxido-phenyl)propanoate

SMILES c1c(cc(c(c1Cl)[O-])Cl)CC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@H](Cc1cc(Cl)c(c(c1)Cl)O)[NH3+]

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)/p-1/fC9H8Cl2NO3/h13h,12H/q-1

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)/p+1/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:m/E:m/rA:23cCCCCCCCCCN+OO-O-ClClHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;s3;s7s8;s9;d7;s4;s7;s5;s6;s1;s2;s8;s8;s9;s10;s10;s10;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.0994,.3603,0;-1.7328,-.0038,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-2.6006,1.227,0;1.735,2.0001,0;-4.0994,.3588,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-1.4822,-.4364,0;-1.9834,.4289,0;-2.3475,-.9377,0;-3.2128,-1.4389,0;-3.714,-.5736,0;-3.896,-1.2569,0;

Duplicates ChEBI28016_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28016_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28016_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28016_p7.sdf

Formula	C₉H₈Cl₂NO₃
MW	249.07
InChIKey	MPHURJQUHZHALJ-BPPUWOSQNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.53
logP	0.9366
PSA	85.17
MR	58.8019
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.18928
PM7_Total_Energy_ev	-2821.35454
PM7_Electronic_Energy_ev	-15284.16103
PM7_Dipole_Debye	4.012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.84
PM7_LUMO_Energy_ev	2.958
PM7_COSMO_Area_square_ang	241.64
PM7_COSMO_Volue_cubic_ang	259.59
PM7_Electron_Affinity_ev	-2.958
PM7_Ionization_Energy_ev	4.84
PM7_Energy_Gap_ev	7.798
PM7_Global_Hardness_ev	3.899
PM7_Global_Softness_ev	0.25647601949217746
PM7_Chemical_Potential_ev	-0.941
PM7_Electronigativity_ev	0.941
PM7_Back_Donation_Energy_ev	-0.97475
PM7_Electrophilicity_ev	0.1135523211079764
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(3,5-dichloro-4-oxido-phenyl)propanoate
SMILES	c1c(cc(c(c1Cl)[O-])Cl)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H](Cc1cc(Cl)c(c(c1)Cl)O)[NH3+]
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)/p-1/fC9H8Cl2NO3/h13h,12H/q-1
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)/p+1/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:m/E:m/rA:23cCCCCCCCCCN+OO-O-ClClHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;s3;s7s8;s9;d7;s4;s7;s5;s6;s1;s2;s8;s8;s9;s10;s10;s10;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.0994,.3603,0;-1.7328,-.0038,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-2.6006,1.227,0;1.735,2.0001,0;-4.0994,.3588,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-1.4822,-.4364,0;-1.9834,.4289,0;-2.3475,-.9377,0;-3.2128,-1.4389,0;-3.714,-.5736,0;-3.896,-1.2569,0;
Duplicates	ChEBI28016_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28016_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28016_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28016_p7.sdf