CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03380_p0 (3664)

Formula C₉H₁₂N₂O₂

MW 180.21

InChIKey PQFMNVGMJJMLAE-QMLCPYSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.84

logP 1.1479

PSA 89.34

MR 48.6598

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.55085

PM7_Total_Energy_ev -2230.8537

PM7_Electronic_Energy_ev -12212.90822

PM7_Dipole_Debye 4.24903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.078

PM7_LUMO_Energy_ev 0.074

PM7_COSMO_Area_square_ang 209.91

PM7_COSMO_Volue_cubic_ang 221.74

PM7_Electron_Affinity_ev -0.074

PM7_Ionization_Energy_ev 9.078

PM7_Energy_Gap_ev 9.152

PM7_Global_Hardness_ev 4.576

PM7_Global_Softness_ev 0.21853146853146854

PM7_Chemical_Potential_ev -4.502

PM7_Electronigativity_ev 4.502

PM7_Back_Donation_Energy_ev -1.144

PM7_Electrophilicity_ev 2.214598339160839

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

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

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

InChI 1/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)/f/h11H2

InChI_3D 1S/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)/t8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,8,5,6,9,7,11,10,13,12/E:(1,2)(3,4)/F:m/E:m/rA:25cCCCCCCCCCNNOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s7;s9;d7;s6;s1;s2;s3;s4;s8;s8;s9;s10;s10;s11;s11;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;0,-1,0;0,-2,0;.866,-3.5,0;-1,-2,0;-.866,-3.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.5,-2,0;1.299,-3.25,0;.866,-4,0;-1.25,-2.433,0;-1.25,-1.567,0;-.433,3.2604,0;

Duplicates DB03380_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03380_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03380_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03380_p0.sdf

Formula	C₉H₁₂N₂O₂
MW	180.21
InChIKey	PQFMNVGMJJMLAE-QMLCPYSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.84
logP	1.1479
PSA	89.34
MR	48.6598
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.55085
PM7_Total_Energy_ev	-2230.8537
PM7_Electronic_Energy_ev	-12212.90822
PM7_Dipole_Debye	4.24903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.078
PM7_LUMO_Energy_ev	0.074
PM7_COSMO_Area_square_ang	209.91
PM7_COSMO_Volue_cubic_ang	221.74
PM7_Electron_Affinity_ev	-0.074
PM7_Ionization_Energy_ev	9.078
PM7_Energy_Gap_ev	9.152
PM7_Global_Hardness_ev	4.576
PM7_Global_Softness_ev	0.21853146853146854
PM7_Chemical_Potential_ev	-4.502
PM7_Electronigativity_ev	4.502
PM7_Back_Donation_Energy_ev	-1.144
PM7_Electrophilicity_ev	2.214598339160839
OPENEYE_Name	(2~{S})-2-amino-3-(4-hydroxyphenyl)propanamide
SMILES	c1cc(ccc1CC(C(=O)N)N)O
Canonical_SMILES	N[C@H](C(=O)N)Cc1ccc(cc1)O
InChI	1/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)/f/h11H2
InChI_3D	1S/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,8,5,6,9,7,11,10,13,12/E:(1,2)(3,4)/F:m/E:m/rA:25cCCCCCCCCCNNOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s7;s9;d7;s6;s1;s2;s3;s4;s8;s8;s9;s10;s10;s11;s11;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;0,-1,0;0,-2,0;.866,-3.5,0;-1,-2,0;-.866,-3.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.5,-2,0;1.299,-3.25,0;.866,-4,0;-1.25,-2.433,0;-1.25,-1.567,0;-.433,3.2604,0;
Duplicates	DB03380_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03380_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03380_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03380_p0.sdf