CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44962_p0 (13464)

Formula C₈H₉NO₂

MW 151.16

InChIKey ZGUNAGUHMKGQNY-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.21

logP 1.4713

PSA 63.32

MR 40.6942

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.70882

PM7_Total_Energy_ev -1880.84496

PM7_Electronic_Energy_ev -9331.12408

PM7_Dipole_Debye 3.22871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.88

PM7_LUMO_Energy_ev -0.369

PM7_COSMO_Area_square_ang 182.45

PM7_COSMO_Volue_cubic_ang 185.51

PM7_Electron_Affinity_ev 0.369

PM7_Ionization_Energy_ev 9.88

PM7_Energy_Gap_ev 9.511

PM7_Global_Hardness_ev 4.7555

PM7_Global_Softness_ev 0.21028283040689727

PM7_Chemical_Potential_ev -5.1245

PM7_Electronigativity_ev 5.1245

PM7_Back_Donation_Energy_ev -1.188875

PM7_Electrophilicity_ev 2.761066160235517

OPENEYE_Name (2~{R})-2-amino-2-phenyl-acetic acid

SMILES c1ccc(cc1)C(C(=O)O)N

Canonical_SMILES N[C@H](c1ccccc1)C(=O)O

InChI 1/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/f/h10H

InChI_3D 1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/t7-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,9,10,11/E:(2,3)(4,5)(10,11)/F:1,2,3,4,5,6,8,7,9,11,10/E:(2,3)(4,5)/rA:20cCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;s8;d7;s7;s1;s2;s3;s4;s5;s8;s9;s9;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.7604,0;0,3.7604,0;-1,3.7604,0;.866,5.2604,0;-.866,5.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,3.7604,0;-1.25,3.3274,0;-1.25,4.1934,0;-.866,5.7604,0;

Duplicates ChEBI44962_p0;ChEBI55484_s0_p0;ChEBI439819_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44962_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44962_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44962_p0.sdf

Formula	C₈H₉NO₂
MW	151.16
InChIKey	ZGUNAGUHMKGQNY-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.21
logP	1.4713
PSA	63.32
MR	40.6942
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.70882
PM7_Total_Energy_ev	-1880.84496
PM7_Electronic_Energy_ev	-9331.12408
PM7_Dipole_Debye	3.22871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.88
PM7_LUMO_Energy_ev	-0.369
PM7_COSMO_Area_square_ang	182.45
PM7_COSMO_Volue_cubic_ang	185.51
PM7_Electron_Affinity_ev	0.369
PM7_Ionization_Energy_ev	9.88
PM7_Energy_Gap_ev	9.511
PM7_Global_Hardness_ev	4.7555
PM7_Global_Softness_ev	0.21028283040689727
PM7_Chemical_Potential_ev	-5.1245
PM7_Electronigativity_ev	5.1245
PM7_Back_Donation_Energy_ev	-1.188875
PM7_Electrophilicity_ev	2.761066160235517
OPENEYE_Name	(2~{R})-2-amino-2-phenyl-acetic acid
SMILES	c1ccc(cc1)C(C(=O)O)N
Canonical_SMILES	N[C@H](c1ccccc1)C(=O)O
InChI	1/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/f/h10H
InChI_3D	1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/t7-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,9,10,11/E:(2,3)(4,5)(10,11)/F:1,2,3,4,5,6,8,7,9,11,10/E:(2,3)(4,5)/rA:20cCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;s8;d7;s7;s1;s2;s3;s4;s5;s8;s9;s9;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.7604,0;0,3.7604,0;-1,3.7604,0;.866,5.2604,0;-.866,5.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,3.7604,0;-1.25,3.3274,0;-1.25,4.1934,0;-.866,5.7604,0;
Duplicates	ChEBI44962_p0;ChEBI55484_s0_p0;ChEBI439819_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44962_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44962_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44962_p0.sdf