CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13394_p0 (11133)

Formula C₉H₁₁NO₃

MW 181.19

InChIKey PZMVOUYYNKPMSI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.24

logP 0.8908

PSA 69.56

MR 48.2912

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.14288

PM7_Total_Energy_ev -2325.36586

PM7_Electronic_Energy_ev -12153.63969

PM7_Dipole_Debye 4.10515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.226

PM7_LUMO_Energy_ev -0.782

PM7_COSMO_Area_square_ang 213.8

PM7_COSMO_Volue_cubic_ang 217.09

PM7_Electron_Affinity_ev 0.782

PM7_Ionization_Energy_ev 9.226

PM7_Energy_Gap_ev 8.444

PM7_Global_Hardness_ev 4.222

PM7_Global_Softness_ev 0.23685457129322596

PM7_Chemical_Potential_ev -5.004

PM7_Electronigativity_ev 5.004

PM7_Back_Donation_Energy_ev -1.0555

PM7_Electrophilicity_ev 2.9654211274277595

OPENEYE_Name 1-(3,4-dihydroxyphenyl)-2-(methylamino)ethanone

SMILES c1cc(c(cc1C(=O)CNC)O)O

Canonical_SMILES CNCC(=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

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

AuxInfo 1/0/N:8,1,2,3,9,4,5,6,7,10,12,13,11/rA:24nCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s7;s8s9;d7;s5;s6;s1;s2;s3;s8;s8;s8;s9;s9;s10;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;4.3316,.4925,0;2.5995,.495,0;3.4663,.9937,0;1.7313,-1.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.5822,.9251,0;4.081,.0598,0;4.7642,.2418,0;2.3502,.9284,0;2.8489,.0616,0;3.467,1.4937,0;-2.1673,1.7489,0;-.433,3.2604,0;

Duplicates DB13394_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13394_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13394_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13394_p0.sdf

Formula	C₉H₁₁NO₃
MW	181.19
InChIKey	PZMVOUYYNKPMSI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.24
logP	0.8908
PSA	69.56
MR	48.2912
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.14288
PM7_Total_Energy_ev	-2325.36586
PM7_Electronic_Energy_ev	-12153.63969
PM7_Dipole_Debye	4.10515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.226
PM7_LUMO_Energy_ev	-0.782
PM7_COSMO_Area_square_ang	213.8
PM7_COSMO_Volue_cubic_ang	217.09
PM7_Electron_Affinity_ev	0.782
PM7_Ionization_Energy_ev	9.226
PM7_Energy_Gap_ev	8.444
PM7_Global_Hardness_ev	4.222
PM7_Global_Softness_ev	0.23685457129322596
PM7_Chemical_Potential_ev	-5.004
PM7_Electronigativity_ev	5.004
PM7_Back_Donation_Energy_ev	-1.0555
PM7_Electrophilicity_ev	2.9654211274277595
OPENEYE_Name	1-(3,4-dihydroxyphenyl)-2-(methylamino)ethanone
SMILES	c1cc(c(cc1C(=O)CNC)O)O
Canonical_SMILES	CNCC(=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
InChI_3D	1S/C9H11NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,10-12H,5H2,1H3
AuxInfo	1/0/N:8,1,2,3,9,4,5,6,7,10,12,13,11/rA:24nCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s7;s8s9;d7;s5;s6;s1;s2;s3;s8;s8;s8;s9;s9;s10;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;4.3316,.4925,0;2.5995,.495,0;3.4663,.9937,0;1.7313,-1.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.5822,.9251,0;4.081,.0598,0;4.7642,.2418,0;2.3502,.9284,0;2.8489,.0616,0;3.467,1.4937,0;-2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	DB13394_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13394_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13394_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13394_p0.sdf