CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13394_p7 (11134)

Formula C₉H₁₂NO₃

MW 182.2

InChIKey PZMVOUYYNKPMSI-RCWOXMHXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.24

logP -0.5263

PSA 74.14

MR 49.5489

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.58966

PM7_Total_Energy_ev -2332.29218

PM7_Electronic_Energy_ev -12415.4999

PM7_Dipole_Debye 15.75533

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.007

PM7_LUMO_Energy_ev -4.38

PM7_COSMO_Area_square_ang 215.88

PM7_COSMO_Volue_cubic_ang 218.87

PM7_Electron_Affinity_ev 4.38

PM7_Ionization_Energy_ev 12.007

PM7_Energy_Gap_ev 7.627

PM7_Global_Hardness_ev 3.8135

PM7_Global_Softness_ev 0.2622263012980202

PM7_Chemical_Potential_ev -8.1935

PM7_Electronigativity_ev 8.1935

PM7_Back_Donation_Energy_ev -0.953375

PM7_Electrophilicity_ev 8.80207712731087

OPENEYE_Name [2-(3,4-dihydroxyphenyl)-2-oxo-ethyl]-methyl-ammonium

SMILES c1cc(c(cc1C(=O)C[NH2+]C)O)O

Canonical_SMILES C[NH2+]CC(=O)c1ccc(c(c1)O)O

InChI 1/C9H11NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,10-12H,5H2,1H3/p+1/fC9H12NO3/h10H/q+1

InChI_3D 1S/C9H11NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,10-12H,5H2,1H3/p+1

AuxInfo 1/1/N:8,1,2,3,9,4,5,6,7,10,12,13,11/F:m/rA:25nCCCCCCCCCN+OOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s7;s8s9;d7;s5;s6;s1;s2;s3;s8;s8;s8;s9;s9;s10;s12;s13;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.7284,-3.0038,0;1.7313,-1.0038,0;1.7299,-2.0038,0;2.5995,.495,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.2284,-3.0045,0;1.2284,-3.003,0;1.7277,-3.5038,0;1.2313,-1.003,0;2.2313,-1.0045,0;2.2299,-2.0045,0;-2.1673,1.7489,0;-.433,3.2604,0;1.2299,-2.003,0;

Duplicates DB13394_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13394_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13394_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13394_p7.sdf

Formula	C₉H₁₂NO₃
MW	182.2
InChIKey	PZMVOUYYNKPMSI-RCWOXMHXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.24
logP	-0.5263
PSA	74.14
MR	49.5489
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.58966
PM7_Total_Energy_ev	-2332.29218
PM7_Electronic_Energy_ev	-12415.4999
PM7_Dipole_Debye	15.75533
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.007
PM7_LUMO_Energy_ev	-4.38
PM7_COSMO_Area_square_ang	215.88
PM7_COSMO_Volue_cubic_ang	218.87
PM7_Electron_Affinity_ev	4.38
PM7_Ionization_Energy_ev	12.007
PM7_Energy_Gap_ev	7.627
PM7_Global_Hardness_ev	3.8135
PM7_Global_Softness_ev	0.2622263012980202
PM7_Chemical_Potential_ev	-8.1935
PM7_Electronigativity_ev	8.1935
PM7_Back_Donation_Energy_ev	-0.953375
PM7_Electrophilicity_ev	8.80207712731087
OPENEYE_Name	[2-(3,4-dihydroxyphenyl)-2-oxo-ethyl]-methyl-ammonium
SMILES	c1cc(c(cc1C(=O)C[NH2+]C)O)O
Canonical_SMILES	C[NH2+]CC(=O)c1ccc(c(c1)O)O
InChI	1/C9H11NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,10-12H,5H2,1H3/p+1/fC9H12NO3/h10H/q+1
InChI_3D	1S/C9H11NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,10-12H,5H2,1H3/p+1
AuxInfo	1/1/N:8,1,2,3,9,4,5,6,7,10,12,13,11/F:m/rA:25nCCCCCCCCCN+OOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s7;s8s9;d7;s5;s6;s1;s2;s3;s8;s8;s8;s9;s9;s10;s12;s13;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.7284,-3.0038,0;1.7313,-1.0038,0;1.7299,-2.0038,0;2.5995,.495,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.2284,-3.0045,0;1.2284,-3.003,0;1.7277,-3.5038,0;1.2313,-1.003,0;2.2313,-1.0045,0;2.2299,-2.0045,0;-2.1673,1.7489,0;-.433,3.2604,0;1.2299,-2.003,0;
Duplicates	DB13394_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13394_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13394_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13394_p7.sdf