CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28715_p7 (8366)

Formula C₉H₁₃N₂O₂

MW 181.21

InChIKey JANBBPTXDKFOQR-IDLHPNCRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.42

logP 0.3703

PSA 90.96

MR 51.836

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.23614

PM7_Total_Energy_ev -2237.16352

PM7_Electronic_Energy_ev -12478.02907

PM7_Dipole_Debye 18.51242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.006

PM7_LUMO_Energy_ev -4.098

PM7_COSMO_Area_square_ang 216.1

PM7_COSMO_Volue_cubic_ang 218.47

PM7_Electron_Affinity_ev 4.098

PM7_Ionization_Energy_ev 11.006

PM7_Energy_Gap_ev 6.908

PM7_Global_Hardness_ev 3.454

PM7_Global_Softness_ev 0.2895193977996526

PM7_Chemical_Potential_ev -7.552

PM7_Electronigativity_ev 7.552

PM7_Back_Donation_Energy_ev -0.8635

PM7_Electrophilicity_ev 8.256037058482919

OPENEYE_Name [3-(2-amino-5-hydroxy-phenyl)-3-oxo-propyl]ammonium

SMILES c1cc(cc(c1N)C(=O)CC[NH3+])O

Canonical_SMILES Nc1ccc(cc1C(=O)CC[NH3+])O

InChI 1/C9H12N2O2/c10-4-3-9(13)7-5-6(12)1-2-8(7)11/h1-2,5,12H,3-4,10-11H2/p+1/fC9H13N2O2/h10H/q+1

InChI_3D 1S/C9H12N2O2/c10-4-3-9(13)7-5-6(12)1-2-8(7)11/h1-2,5,12H,3-4,10-11H2/p+1

AuxInfo 1/1/N:2,1,8,9,3,6,4,5,7,11,10,13,12/F:m/rA:26nCCCCCCCCCNN+OOHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;s7;s8;s5;s9;d7;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s13;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;2.3818,-.3797,0;2.3803,-1.3797,0;2.3789,-2.3797,0;0,-1,0;2.3774,-3.3797,0;3.2485,.119,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.8803,-1.379,0;2.8803,-1.3804,0;1.8789,-2.379,0;2.8789,-2.3804,0;.433,-1.25,0;-.433,-1.25,0;1.8774,-3.379,0;2.8774,-3.3804,0;-.433,3.2604,0;2.3767,-3.8797,0;

Duplicates ChEBI28715_p7;ChEBI62214

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28715_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28715_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28715_p7.sdf

Formula	C₉H₁₃N₂O₂
MW	181.21
InChIKey	JANBBPTXDKFOQR-IDLHPNCRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.42
logP	0.3703
PSA	90.96
MR	51.836
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.23614
PM7_Total_Energy_ev	-2237.16352
PM7_Electronic_Energy_ev	-12478.02907
PM7_Dipole_Debye	18.51242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.006
PM7_LUMO_Energy_ev	-4.098
PM7_COSMO_Area_square_ang	216.1
PM7_COSMO_Volue_cubic_ang	218.47
PM7_Electron_Affinity_ev	4.098
PM7_Ionization_Energy_ev	11.006
PM7_Energy_Gap_ev	6.908
PM7_Global_Hardness_ev	3.454
PM7_Global_Softness_ev	0.2895193977996526
PM7_Chemical_Potential_ev	-7.552
PM7_Electronigativity_ev	7.552
PM7_Back_Donation_Energy_ev	-0.8635
PM7_Electrophilicity_ev	8.256037058482919
OPENEYE_Name	[3-(2-amino-5-hydroxy-phenyl)-3-oxo-propyl]ammonium
SMILES	c1cc(cc(c1N)C(=O)CC[NH3+])O
Canonical_SMILES	Nc1ccc(cc1C(=O)CC[NH3+])O
InChI	1/C9H12N2O2/c10-4-3-9(13)7-5-6(12)1-2-8(7)11/h1-2,5,12H,3-4,10-11H2/p+1/fC9H13N2O2/h10H/q+1
InChI_3D	1S/C9H12N2O2/c10-4-3-9(13)7-5-6(12)1-2-8(7)11/h1-2,5,12H,3-4,10-11H2/p+1
AuxInfo	1/1/N:2,1,8,9,3,6,4,5,7,11,10,13,12/F:m/rA:26nCCCCCCCCCNN+OOHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;s7;s8;s5;s9;d7;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s13;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;2.3818,-.3797,0;2.3803,-1.3797,0;2.3789,-2.3797,0;0,-1,0;2.3774,-3.3797,0;3.2485,.119,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.8803,-1.379,0;2.8803,-1.3804,0;1.8789,-2.379,0;2.8789,-2.3804,0;.433,-1.25,0;-.433,-1.25,0;1.8774,-3.379,0;2.8774,-3.3804,0;-.433,3.2604,0;2.3767,-3.8797,0;
Duplicates	ChEBI28715_p7;ChEBI62214
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28715_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28715_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28715_p7.sdf