CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03380_p7 (3665)

Formula C₉H₁₃N₂O₂

MW 181.21

InChIKey PQFMNVGMJJMLAE-PDYRELSTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

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 -0.84

logP -0.2692

PSA 90.96

MR 49.9175

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.53902

PM7_Total_Energy_ev -2237.7316

PM7_Electronic_Energy_ev -12608.35395

PM7_Dipole_Debye 10.9623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.395

PM7_LUMO_Energy_ev -4.061

PM7_COSMO_Area_square_ang 210.84

PM7_COSMO_Volue_cubic_ang 225.43

PM7_Electron_Affinity_ev 4.061

PM7_Ionization_Energy_ev 12.395

PM7_Energy_Gap_ev 8.334

PM7_Global_Hardness_ev 4.167

PM7_Global_Softness_ev 0.23998080153587714

PM7_Chemical_Potential_ev -8.228

PM7_Electronigativity_ev 8.228

PM7_Back_Donation_Energy_ev -1.04175

PM7_Electrophilicity_ev 8.123348212143028

OPENEYE_Name [(1~{S})-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]ammonium

SMILES c1cc(ccc1CC(C(=O)N)[NH3+])O

Canonical_SMILES [NH3+][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)/p+1/fC9H13N2O2/h10H,11H2/q+1

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)/p+1/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:26cCCCCCCCCCNN+OOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s7;s9;d7;s6;s1;s2;s3;s4;s8;s8;s9;s10;s10;s11;s11;s13;s11;/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;-1.5,-2.866,0;1,-2,0;-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;.5,-1,0;-.5,-1,0;0,-2.5,0;-1.25,-3.299,0;-2,-2.866,0;1,-1.5,0;1,-2.5,0;-.433,3.2604,0;1.5,-2,0;

Duplicates DB03380_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03380_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03380_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03380_p7.sdf

Formula	C₉H₁₃N₂O₂
MW	181.21
InChIKey	PQFMNVGMJJMLAE-PDYRELSTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
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	-0.84
logP	-0.2692
PSA	90.96
MR	49.9175
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.53902
PM7_Total_Energy_ev	-2237.7316
PM7_Electronic_Energy_ev	-12608.35395
PM7_Dipole_Debye	10.9623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.395
PM7_LUMO_Energy_ev	-4.061
PM7_COSMO_Area_square_ang	210.84
PM7_COSMO_Volue_cubic_ang	225.43
PM7_Electron_Affinity_ev	4.061
PM7_Ionization_Energy_ev	12.395
PM7_Energy_Gap_ev	8.334
PM7_Global_Hardness_ev	4.167
PM7_Global_Softness_ev	0.23998080153587714
PM7_Chemical_Potential_ev	-8.228
PM7_Electronigativity_ev	8.228
PM7_Back_Donation_Energy_ev	-1.04175
PM7_Electrophilicity_ev	8.123348212143028
OPENEYE_Name	[(1~{S})-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]ammonium
SMILES	c1cc(ccc1CC(C(=O)N)[NH3+])O
Canonical_SMILES	[NH3+][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)/p+1/fC9H13N2O2/h10H,11H2/q+1
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)/p+1/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:26cCCCCCCCCCNN+OOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s7;s9;d7;s6;s1;s2;s3;s4;s8;s8;s9;s10;s10;s11;s11;s13;s11;/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;-1.5,-2.866,0;1,-2,0;-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;.5,-1,0;-.5,-1,0;0,-2.5,0;-1.25,-3.299,0;-2,-2.866,0;1,-1.5,0;1,-2.5,0;-.433,3.2604,0;1.5,-2,0;
Duplicates	DB03380_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03380_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03380_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03380_p7.sdf