CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01560_p7 (1781)

Formula C₉H₁₂NO

MW 150.2

InChIKey PUAQLLVFLMYYJJ-YFENOKCONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.34

logP 0.4997

PSA 44.71

MR 45.4086

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.22732

PM7_Total_Energy_ev -1742.04444

PM7_Electronic_Energy_ev -9362.5683

PM7_Dipole_Debye 10.9769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.152

PM7_LUMO_Energy_ev -4.438

PM7_COSMO_Area_square_ang 191.04

PM7_COSMO_Volue_cubic_ang 194.53

PM7_Electron_Affinity_ev 4.438

PM7_Ionization_Energy_ev 13.152

PM7_Energy_Gap_ev 8.714

PM7_Global_Hardness_ev 4.357

PM7_Global_Softness_ev 0.22951572182694516

PM7_Chemical_Potential_ev -8.795

PM7_Electronigativity_ev 8.795

PM7_Back_Donation_Energy_ev -1.08925

PM7_Electrophilicity_ev 8.876752926325453

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

SMILES c1ccc(cc1)C(=O)C(C)[NH3+]

Canonical_SMILES C[C@@H](C(=O)c1ccccc1)[NH3+]

InChI 1/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/p+1/fC9H12NO/h10H/q+1

InChI_3D 1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/p+1/t7-/m0/s1

AuxInfo 1/1/N:8,1,2,3,4,5,9,6,7,10,11/E:(3,4)(5,6)/F:m/E:m/rA:23cCCCCCCCCCN+OHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s7s8;s9;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s10;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.7604,0;-1.366,3.3944,0;-.866,4.2604,0;-1.7321,4.7604,0;.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.933,3.1444,0;-1.799,3.6444,0;-1.616,2.9614,0;-.616,4.6934,0;-1.4821,5.1934,0;-1.9821,4.3274,0;-2.1651,5.0104,0;

Duplicates DB01560_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01560_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01560_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01560_p7.sdf

Formula	C₉H₁₂NO
MW	150.2
InChIKey	PUAQLLVFLMYYJJ-YFENOKCONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.34
logP	0.4997
PSA	44.71
MR	45.4086
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.22732
PM7_Total_Energy_ev	-1742.04444
PM7_Electronic_Energy_ev	-9362.5683
PM7_Dipole_Debye	10.9769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.152
PM7_LUMO_Energy_ev	-4.438
PM7_COSMO_Area_square_ang	191.04
PM7_COSMO_Volue_cubic_ang	194.53
PM7_Electron_Affinity_ev	4.438
PM7_Ionization_Energy_ev	13.152
PM7_Energy_Gap_ev	8.714
PM7_Global_Hardness_ev	4.357
PM7_Global_Softness_ev	0.22951572182694516
PM7_Chemical_Potential_ev	-8.795
PM7_Electronigativity_ev	8.795
PM7_Back_Donation_Energy_ev	-1.08925
PM7_Electrophilicity_ev	8.876752926325453
OPENEYE_Name	[(1~{S})-1-methyl-2-oxo-2-phenyl-ethyl]ammonium
SMILES	c1ccc(cc1)C(=O)C(C)[NH3+]
Canonical_SMILES	C[C@@H](C(=O)c1ccccc1)[NH3+]
InChI	1/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/p+1/fC9H12NO/h10H/q+1
InChI_3D	1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/p+1/t7-/m0/s1
AuxInfo	1/1/N:8,1,2,3,4,5,9,6,7,10,11/E:(3,4)(5,6)/F:m/E:m/rA:23cCCCCCCCCCN+OHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s7s8;s9;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s10;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.7604,0;-1.366,3.3944,0;-.866,4.2604,0;-1.7321,4.7604,0;.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.933,3.1444,0;-1.799,3.6444,0;-1.616,2.9614,0;-.616,4.6934,0;-1.4821,5.1934,0;-1.9821,4.3274,0;-2.1651,5.0104,0;
Duplicates	DB01560_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01560_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01560_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01560_p7.sdf