CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08428_p7 (8029)

Formula C₁₀H₁₆NO

MW 166.24

InChIKey SMZUMFSKQVVOOV-JTAQTCRSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP 0.2204

PSA 47.87

MR 50.9559

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.58135

PM7_Total_Energy_ev -1919.50293

PM7_Electronic_Energy_ev -11397.20412

PM7_Dipole_Debye 10.2223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.681

PM7_LUMO_Energy_ev -3.638

PM7_COSMO_Area_square_ang 213.04

PM7_COSMO_Volue_cubic_ang 226.92

PM7_Electron_Affinity_ev 3.638

PM7_Ionization_Energy_ev 12.681

PM7_Energy_Gap_ev 9.043

PM7_Global_Hardness_ev 4.5215

PM7_Global_Softness_ev 0.22116554240849276

PM7_Chemical_Potential_ev -8.1595

PM7_Electronigativity_ev 8.1595

PM7_Back_Donation_Energy_ev -1.130375

PM7_Electrophilicity_ev 7.362317842530134

OPENEYE_Name [(1~{S},2~{S})-1-benzyl-2-hydroxy-propyl]ammonium

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

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

InChI 1/C10H15NO/c1-8(12)10(11)7-9-5-3-2-4-6-9/h2-6,8,10,12H,7,11H2,1H3/p+1/fC10H16NO/h11H/q+1

InChI_3D 1S/C10H15NO/c1-8(12)10(11)7-9-5-3-2-4-6-9/h2-6,8,10,12H,7,11H2,1H3/p+1/t8-,10-/m0/s1

AuxInfo 1/1/N:7,1,2,3,4,5,8,10,6,9,11,12/E:(3,4)(5,6)/F:m/E:m/rA:28cCCCCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s8;s7s9;s9;s10;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s10;s11;s11;s12;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,6.0104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-1,4.0104,0;1,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,6.0104,0;.5,6.0104,0;0,6.5104,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,5.0104,0;-1,3.5104,0;-1,4.5104,0;1.25,5.4434,0;-1.5,4.0104,0;

Duplicates DB08428_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08428_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08428_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08428_p7.sdf

Formula	C₁₀H₁₆NO
MW	166.24
InChIKey	SMZUMFSKQVVOOV-JTAQTCRSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	0.2204
PSA	47.87
MR	50.9559
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.58135
PM7_Total_Energy_ev	-1919.50293
PM7_Electronic_Energy_ev	-11397.20412
PM7_Dipole_Debye	10.2223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.681
PM7_LUMO_Energy_ev	-3.638
PM7_COSMO_Area_square_ang	213.04
PM7_COSMO_Volue_cubic_ang	226.92
PM7_Electron_Affinity_ev	3.638
PM7_Ionization_Energy_ev	12.681
PM7_Energy_Gap_ev	9.043
PM7_Global_Hardness_ev	4.5215
PM7_Global_Softness_ev	0.22116554240849276
PM7_Chemical_Potential_ev	-8.1595
PM7_Electronigativity_ev	8.1595
PM7_Back_Donation_Energy_ev	-1.130375
PM7_Electrophilicity_ev	7.362317842530134
OPENEYE_Name	[(1~{S},2~{S})-1-benzyl-2-hydroxy-propyl]ammonium
SMILES	c1ccc(cc1)CC(C(C)O)[NH3+]
Canonical_SMILES	[NH3+][C@H]([C@@H](O)C)Cc1ccccc1
InChI	1/C10H15NO/c1-8(12)10(11)7-9-5-3-2-4-6-9/h2-6,8,10,12H,7,11H2,1H3/p+1/fC10H16NO/h11H/q+1
InChI_3D	1S/C10H15NO/c1-8(12)10(11)7-9-5-3-2-4-6-9/h2-6,8,10,12H,7,11H2,1H3/p+1/t8-,10-/m0/s1
AuxInfo	1/1/N:7,1,2,3,4,5,8,10,6,9,11,12/E:(3,4)(5,6)/F:m/E:m/rA:28cCCCCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s8;s7s9;s9;s10;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s10;s11;s11;s12;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,6.0104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-1,4.0104,0;1,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,6.0104,0;.5,6.0104,0;0,6.5104,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,5.0104,0;-1,3.5104,0;-1,4.5104,0;1.25,5.4434,0;-1.5,4.0104,0;
Duplicates	DB08428_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08428_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08428_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08428_p7.sdf