CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194583_m2_p7 (107755)

Formula C₉H₁₂NO₂

MW 166.2

InChIKey OWBKDJSKHXGOJY-DQTNFYMWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 0.2151

PSA 53.94

MR 46.6526

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.61758

PM7_Total_Energy_ev -2037.34113

PM7_Electronic_Energy_ev -10854.35015

PM7_Dipole_Debye 14.51432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.636

PM7_LUMO_Energy_ev -4.412

PM7_COSMO_Area_square_ang 206.79

PM7_COSMO_Volue_cubic_ang 206.4

PM7_Electron_Affinity_ev 4.412

PM7_Ionization_Energy_ev 13.636

PM7_Energy_Gap_ev 9.224

PM7_Global_Hardness_ev 4.612

PM7_Global_Softness_ev 0.2168256721595837

PM7_Chemical_Potential_ev -9.024

PM7_Electronigativity_ev 9.024

PM7_Back_Donation_Energy_ev -1.153

PM7_Electrophilicity_ev 8.828336513443192

OPENEYE_Name (3-methoxycarbonylphenyl)methylammonium

SMILES c1cc(cc(c1)C[NH3+])C(=O)OC

Canonical_SMILES COC(=O)c1cccc(c1)C[NH3+]

InChI 1/C9H11NO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,6,10H2,1H3/p+1/fC9H12NO2/h10H/q+1

InChI_3D 1S/C9H11NO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,6,10H2,1H3/p+1

AuxInfo 1/1/N:8,1,3,2,4,9,6,5,7,10,11,12/F:m/rA:24nCCCCCCCCCN+OOHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s6;s9;d7;s7s8;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;.8646,-1.5025,0;0,3.0104,0;-1,3.0104,0;2.5995,.495,0;1.7313,-1.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.114,-1.9359,0;.6152,-1.0691,0;.4312,-1.7519,0;0,3.5104,0;.5,3.0104,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;

Duplicates ChEBI194583_m2_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194583_m2_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194583_m2_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194583_m2_p7.sdf

Formula	C₉H₁₂NO₂
MW	166.2
InChIKey	OWBKDJSKHXGOJY-DQTNFYMWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	0.2151
PSA	53.94
MR	46.6526
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.61758
PM7_Total_Energy_ev	-2037.34113
PM7_Electronic_Energy_ev	-10854.35015
PM7_Dipole_Debye	14.51432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.636
PM7_LUMO_Energy_ev	-4.412
PM7_COSMO_Area_square_ang	206.79
PM7_COSMO_Volue_cubic_ang	206.4
PM7_Electron_Affinity_ev	4.412
PM7_Ionization_Energy_ev	13.636
PM7_Energy_Gap_ev	9.224
PM7_Global_Hardness_ev	4.612
PM7_Global_Softness_ev	0.2168256721595837
PM7_Chemical_Potential_ev	-9.024
PM7_Electronigativity_ev	9.024
PM7_Back_Donation_Energy_ev	-1.153
PM7_Electrophilicity_ev	8.828336513443192
OPENEYE_Name	(3-methoxycarbonylphenyl)methylammonium
SMILES	c1cc(cc(c1)C[NH3+])C(=O)OC
Canonical_SMILES	COC(=O)c1cccc(c1)C[NH3+]
InChI	1/C9H11NO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,6,10H2,1H3/p+1/fC9H12NO2/h10H/q+1
InChI_3D	1S/C9H11NO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,6,10H2,1H3/p+1
AuxInfo	1/1/N:8,1,3,2,4,9,6,5,7,10,11,12/F:m/rA:24nCCCCCCCCCN+OOHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s6;s9;d7;s7s8;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;.8646,-1.5025,0;0,3.0104,0;-1,3.0104,0;2.5995,.495,0;1.7313,-1.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.114,-1.9359,0;.6152,-1.0691,0;.4312,-1.7519,0;0,3.5104,0;.5,3.0104,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;
Duplicates	ChEBI194583_m2_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194583_m2_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194583_m2_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194583_m2_p7.sdf