CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06838_p7 (6152)

Formula C₁₀H₁₄NO₂

MW 180.23

InChIKey VSDUZFOSJDMAFZ-SGWHFWNZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 0.0126

PSA 53.94

MR 51.0791

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.79685

PM7_Total_Energy_ev -2187.2848

PM7_Electronic_Energy_ev -12458.4281

PM7_Dipole_Debye 7.21838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.205

PM7_LUMO_Energy_ev -4.157

PM7_COSMO_Area_square_ang 221.28

PM7_COSMO_Volue_cubic_ang 231.86

PM7_Electron_Affinity_ev 4.157

PM7_Ionization_Energy_ev 13.205

PM7_Energy_Gap_ev 9.048

PM7_Global_Hardness_ev 4.524

PM7_Global_Softness_ev 0.22104332449160036

PM7_Chemical_Potential_ev -8.681

PM7_Electronigativity_ev 8.681

PM7_Back_Donation_Energy_ev -1.131

PM7_Electrophilicity_ev 8.328886052166224

OPENEYE_Name [(1~{S})-1-benzyl-2-methoxy-2-oxo-ethyl]ammonium

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

Canonical_SMILES COC(=O)[C@H](Cc1ccccc1)[NH3+]

InChI 1/C10H13NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/p+1/fC10H14NO2/h11H/q+1

InChI_3D 1S/C10H13NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/p+1/t9-/m0/s1

AuxInfo 1/1/N:8,1,2,3,4,5,9,6,10,7,11,12,13/E:(3,4)(5,6)/F:m/E:m/rA:27cCCCCCCCCCCN+OOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7s9;s10;d7;s7s8;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s11;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;-1.866,5.5104,0;0,3.0104,0;-1,3.0104,0;-2,3.0104,0;-.134,4.5104,0;-1.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.366,5.5104,0;-1.366,5.5104,0;-1.866,6.0104,0;0,3.5104,0;.5,3.0104,0;-1,2.5104,0;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;

Duplicates DB06838_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06838_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06838_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06838_p7.sdf

Formula	C₁₀H₁₄NO₂
MW	180.23
InChIKey	VSDUZFOSJDMAFZ-SGWHFWNZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	0.0126
PSA	53.94
MR	51.0791
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.79685
PM7_Total_Energy_ev	-2187.2848
PM7_Electronic_Energy_ev	-12458.4281
PM7_Dipole_Debye	7.21838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.205
PM7_LUMO_Energy_ev	-4.157
PM7_COSMO_Area_square_ang	221.28
PM7_COSMO_Volue_cubic_ang	231.86
PM7_Electron_Affinity_ev	4.157
PM7_Ionization_Energy_ev	13.205
PM7_Energy_Gap_ev	9.048
PM7_Global_Hardness_ev	4.524
PM7_Global_Softness_ev	0.22104332449160036
PM7_Chemical_Potential_ev	-8.681
PM7_Electronigativity_ev	8.681
PM7_Back_Donation_Energy_ev	-1.131
PM7_Electrophilicity_ev	8.328886052166224
OPENEYE_Name	[(1~{S})-1-benzyl-2-methoxy-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)OC)[NH3+]
Canonical_SMILES	COC(=O)[C@H](Cc1ccccc1)[NH3+]
InChI	1/C10H13NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/p+1/fC10H14NO2/h11H/q+1
InChI_3D	1S/C10H13NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/p+1/t9-/m0/s1
AuxInfo	1/1/N:8,1,2,3,4,5,9,6,10,7,11,12,13/E:(3,4)(5,6)/F:m/E:m/rA:27cCCCCCCCCCCN+OOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7s9;s10;d7;s7s8;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s11;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;-1.866,5.5104,0;0,3.0104,0;-1,3.0104,0;-2,3.0104,0;-.134,4.5104,0;-1.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.366,5.5104,0;-1.366,5.5104,0;-1.866,6.0104,0;0,3.5104,0;.5,3.0104,0;-1,2.5104,0;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;
Duplicates	DB06838_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06838_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06838_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06838_p7.sdf