CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27421_p7 (7593)

Formula C₉H₁₃N₂O₂

MW 181.21

InChIKey ODOPEICAGBYCFH-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 92.28992

PM7_Total_Energy_ev -2237.16445

PM7_Electronic_Energy_ev -12529.71575

PM7_Dipole_Debye 17.89882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.034

PM7_LUMO_Energy_ev -4.078

PM7_COSMO_Area_square_ang 215.02

PM7_COSMO_Volue_cubic_ang 219.01

PM7_Electron_Affinity_ev 4.078

PM7_Ionization_Energy_ev 11.034

PM7_Energy_Gap_ev 6.956

PM7_Global_Hardness_ev 3.478

PM7_Global_Softness_ev 0.2875215641173088

PM7_Chemical_Potential_ev -7.556

PM7_Electronigativity_ev 7.556

PM7_Back_Donation_Energy_ev -0.8695

PM7_Electrophilicity_ev 8.207753881541116

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

SMILES c1cc(c(c(c1)O)N)C(=O)CC[NH3+]

Canonical_SMILES Nc1c(cccc1O)C(=O)CC[NH3+]

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

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

AuxInfo 1/1/N:1,2,3,8,9,4,7,6,5,11,10,12,13/F:m/rA:26nCCCCCCCCCNN+OOHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;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,.4975,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;1.7299,-2.0038,0;1.735,2.0001,0;1.7284,-3.0038,0;2.5995,.495,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;2.2299,-2.0045,0;1.2299,-2.003,0;1.7365,2.5001,0;2.1673,1.7489,0;2.2284,-3.0045,0;1.2284,-3.003,0;-.433,3.2604,0;1.7277,-3.5038,0;

Duplicates ChEBI27421_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27421_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27421_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27421_p7.sdf

Formula	C₉H₁₃N₂O₂
MW	181.21
InChIKey	ODOPEICAGBYCFH-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	92.28992
PM7_Total_Energy_ev	-2237.16445
PM7_Electronic_Energy_ev	-12529.71575
PM7_Dipole_Debye	17.89882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.034
PM7_LUMO_Energy_ev	-4.078
PM7_COSMO_Area_square_ang	215.02
PM7_COSMO_Volue_cubic_ang	219.01
PM7_Electron_Affinity_ev	4.078
PM7_Ionization_Energy_ev	11.034
PM7_Energy_Gap_ev	6.956
PM7_Global_Hardness_ev	3.478
PM7_Global_Softness_ev	0.2875215641173088
PM7_Chemical_Potential_ev	-7.556
PM7_Electronigativity_ev	7.556
PM7_Back_Donation_Energy_ev	-0.8695
PM7_Electrophilicity_ev	8.207753881541116
OPENEYE_Name	[3-(2-amino-3-hydroxy-phenyl)-3-oxo-propyl]ammonium
SMILES	c1cc(c(c(c1)O)N)C(=O)CC[NH3+]
Canonical_SMILES	Nc1c(cccc1O)C(=O)CC[NH3+]
InChI	1/C9H12N2O2/c10-5-4-7(12)6-2-1-3-8(13)9(6)11/h1-3,13H,4-5,10-11H2/p+1/fC9H13N2O2/h10H/q+1
InChI_3D	1S/C9H12N2O2/c10-5-4-7(12)6-2-1-3-8(13)9(6)11/h1-3,13H,4-5,10-11H2/p+1
AuxInfo	1/1/N:1,2,3,8,9,4,7,6,5,11,10,12,13/F:m/rA:26nCCCCCCCCCNN+OOHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;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,.4975,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;1.7299,-2.0038,0;1.735,2.0001,0;1.7284,-3.0038,0;2.5995,.495,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;2.2299,-2.0045,0;1.2299,-2.003,0;1.7365,2.5001,0;2.1673,1.7489,0;2.2284,-3.0045,0;1.2284,-3.003,0;-.433,3.2604,0;1.7277,-3.5038,0;
Duplicates	ChEBI27421_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27421_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27421_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27421_p7.sdf