CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44962_p7 (13465)

Formula C₈H₉NO₂

MW 151.16

InChIKey ZGUNAGUHMKGQNY-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 21

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 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.5

logP 0.0542

PSA 64.94

MR 41.9519

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.11456

PM7_Total_Energy_ev -1879.81945

PM7_Electronic_Energy_ev -9362.33455

PM7_Dipole_Debye 11.11205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.332

PM7_LUMO_Energy_ev -0.639

PM7_COSMO_Area_square_ang 180.63

PM7_COSMO_Volue_cubic_ang 182.91

PM7_Electron_Affinity_ev 0.639

PM7_Ionization_Energy_ev 9.332

PM7_Energy_Gap_ev 8.693

PM7_Global_Hardness_ev 4.3465

PM7_Global_Softness_ev 0.2300701714022777

PM7_Chemical_Potential_ev -4.9855

PM7_Electronigativity_ev 4.9855

PM7_Back_Donation_Energy_ev -1.086625

PM7_Electrophilicity_ev 2.8592212412285747

OPENEYE_Name (2~{R})-2-azaniumyl-2-phenyl-acetate

SMILES c1ccc(cc1)C(C(=O)[O-])[NH3+]

Canonical_SMILES [NH3+][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/h9H

InChI_3D 1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/p+1/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:m/E:m/rA:20cCCCCCCCCN+OO-HHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;s8;d7;s7;s1;s2;s3;s4;s5;s8;s9;s9;s9;/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;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;

Duplicates ChEBI44962_p7;ChEBI55484_s0_p7;ChEBI77399;ChEBI136765;ChEBI439819_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44962_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44962_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44962_p7.sdf

Formula	C₈H₉NO₂
MW	151.16
InChIKey	ZGUNAGUHMKGQNY-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	21
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	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.5
logP	0.0542
PSA	64.94
MR	41.9519
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.11456
PM7_Total_Energy_ev	-1879.81945
PM7_Electronic_Energy_ev	-9362.33455
PM7_Dipole_Debye	11.11205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.332
PM7_LUMO_Energy_ev	-0.639
PM7_COSMO_Area_square_ang	180.63
PM7_COSMO_Volue_cubic_ang	182.91
PM7_Electron_Affinity_ev	0.639
PM7_Ionization_Energy_ev	9.332
PM7_Energy_Gap_ev	8.693
PM7_Global_Hardness_ev	4.3465
PM7_Global_Softness_ev	0.2300701714022777
PM7_Chemical_Potential_ev	-4.9855
PM7_Electronigativity_ev	4.9855
PM7_Back_Donation_Energy_ev	-1.086625
PM7_Electrophilicity_ev	2.8592212412285747
OPENEYE_Name	(2~{R})-2-azaniumyl-2-phenyl-acetate
SMILES	c1ccc(cc1)C(C(=O)[O-])[NH3+]
Canonical_SMILES	[NH3+][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/h9H
InChI_3D	1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/p+1/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:m/E:m/rA:20cCCCCCCCCN+OO-HHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;s8;d7;s7;s1;s2;s3;s4;s5;s8;s9;s9;s9;/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;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;
Duplicates	ChEBI44962_p7;ChEBI55484_s0_p7;ChEBI77399;ChEBI136765;ChEBI439819_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44962_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44962_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44962_p7.sdf