CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03978_p0 (4269)

Formula C₉H₁₁NO₂

MW 165.19

InChIKey DXGAIOIQACHYRK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.08

logP 1.1612

PSA 63.32

MR 45.9524

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.70013

PM7_Total_Energy_ev -2030.28294

PM7_Electronic_Energy_ev -10543.21146

PM7_Dipole_Debye 2.50934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.39

PM7_LUMO_Energy_ev -0.3

PM7_COSMO_Area_square_ang 199.88

PM7_COSMO_Volue_cubic_ang 206.89

PM7_Electron_Affinity_ev 0.3

PM7_Ionization_Energy_ev 9.39

PM7_Energy_Gap_ev 9.09

PM7_Global_Hardness_ev 4.545

PM7_Global_Softness_ev 0.22002200220022003

PM7_Chemical_Potential_ev -4.845

PM7_Electronigativity_ev 4.845

PM7_Back_Donation_Energy_ev -1.13625

PM7_Electrophilicity_ev 2.5824009900990097

OPENEYE_Name (2~{S})-2-amino-3-(4-hydroxyphenyl)propanal

SMILES c1cc(ccc1CC(C=O)N)O

Canonical_SMILES O=C[C@H](Cc1ccc(cc1)O)N

InChI 1/C9H11NO2/c10-8(6-11)5-7-1-3-9(12)4-2-7/h1-4,6,8,12H,5,10H2

InChI_3D 1S/C9H11NO2/c10-8(6-11)5-7-1-3-9(12)4-2-7/h1-4,6,8,12H,5,10H2/t8-/m0/s1

AuxInfo 1/0/N:1,2,3,4,8,7,5,9,6,10,11,12/E:(1,2)(3,4)/rA:23cCCCCCCCCCNOOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s9;d7;s6;s1;s2;s3;s4;s7;s8;s8;s9;s10;s10;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-2,0;0,-1,0;0,-2,0;0,-3,0;-1.5,-1.134,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.25,-2.433,0;.5,-1,0;-.5,-1,0;.5,-2,0;.433,-3.25,0;-.433,-3.25,0;-.433,3.2604,0;

Duplicates DB03978_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03978_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03978_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03978_p0.sdf

Formula	C₉H₁₁NO₂
MW	165.19
InChIKey	DXGAIOIQACHYRK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.08
logP	1.1612
PSA	63.32
MR	45.9524
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.70013
PM7_Total_Energy_ev	-2030.28294
PM7_Electronic_Energy_ev	-10543.21146
PM7_Dipole_Debye	2.50934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.39
PM7_LUMO_Energy_ev	-0.3
PM7_COSMO_Area_square_ang	199.88
PM7_COSMO_Volue_cubic_ang	206.89
PM7_Electron_Affinity_ev	0.3
PM7_Ionization_Energy_ev	9.39
PM7_Energy_Gap_ev	9.09
PM7_Global_Hardness_ev	4.545
PM7_Global_Softness_ev	0.22002200220022003
PM7_Chemical_Potential_ev	-4.845
PM7_Electronigativity_ev	4.845
PM7_Back_Donation_Energy_ev	-1.13625
PM7_Electrophilicity_ev	2.5824009900990097
OPENEYE_Name	(2~{S})-2-amino-3-(4-hydroxyphenyl)propanal
SMILES	c1cc(ccc1CC(C=O)N)O
Canonical_SMILES	O=C[C@H](Cc1ccc(cc1)O)N
InChI	1/C9H11NO2/c10-8(6-11)5-7-1-3-9(12)4-2-7/h1-4,6,8,12H,5,10H2
InChI_3D	1S/C9H11NO2/c10-8(6-11)5-7-1-3-9(12)4-2-7/h1-4,6,8,12H,5,10H2/t8-/m0/s1
AuxInfo	1/0/N:1,2,3,4,8,7,5,9,6,10,11,12/E:(1,2)(3,4)/rA:23cCCCCCCCCCNOOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s9;d7;s6;s1;s2;s3;s4;s7;s8;s8;s9;s10;s10;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-2,0;0,-1,0;0,-2,0;0,-3,0;-1.5,-1.134,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.25,-2.433,0;.5,-1,0;-.5,-1,0;.5,-2,0;.433,-3.25,0;-.433,-3.25,0;-.433,3.2604,0;
Duplicates	DB03978_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03978_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03978_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03978_p0.sdf