CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01472_s0_p7 (1665)

Formula C₁₀H₁₆NO

MW 166.24

InChIKey NEGYEDYHPHMHGK-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 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 0.8681

PSA 36.87

MR 51.4791

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.39037

PM7_Total_Energy_ev -1919.07179

PM7_Electronic_Energy_ev -11111.63301

PM7_Dipole_Debye 16.45009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.683

PM7_LUMO_Energy_ev -3.69

PM7_COSMO_Area_square_ang 217.71

PM7_COSMO_Volue_cubic_ang 227.96

PM7_Electron_Affinity_ev 3.69

PM7_Ionization_Energy_ev 11.683

PM7_Energy_Gap_ev 7.993

PM7_Global_Hardness_ev 3.9965

PM7_Global_Softness_ev 0.25021894157387714

PM7_Chemical_Potential_ev -7.6865

PM7_Electronigativity_ev 7.6865

PM7_Back_Donation_Energy_ev -0.999125

PM7_Electrophilicity_ev 7.3917530651820345

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

SMILES c1cc(ccc1CC(C)[NH3+])OC

Canonical_SMILES COc1ccc(cc1)C[C@@H]([NH3+])C

InChI 1/C10H15NO/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7,11H2,1-2H3/p+1/fC10H16NO/h11H/q+1

InChI_3D 1S/C10H15NO/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7,11H2,1-2H3/p+1/t8-/m0/s1

AuxInfo 1/1/N:7,8,1,2,3,4,9,10,5,6,11,12/E:(3,4)(5,6)/F:m/E:m/rA:28cCCCCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7s9;s10;s6s8;s1;s2;s3;s4;s7;s7;s7;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,-2,0;-.866,3.5104,0;0,-1,0;0,-2,0;1,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;0,-2.5,0;1,-1.5,0;1,-2.5,0;1.5,-2,0;

Duplicates DB01472_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01472_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01472_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01472_s0_p7.sdf

Formula	C₁₀H₁₆NO
MW	166.24
InChIKey	NEGYEDYHPHMHGK-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	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	0.8681
PSA	36.87
MR	51.4791
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.39037
PM7_Total_Energy_ev	-1919.07179
PM7_Electronic_Energy_ev	-11111.63301
PM7_Dipole_Debye	16.45009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.683
PM7_LUMO_Energy_ev	-3.69
PM7_COSMO_Area_square_ang	217.71
PM7_COSMO_Volue_cubic_ang	227.96
PM7_Electron_Affinity_ev	3.69
PM7_Ionization_Energy_ev	11.683
PM7_Energy_Gap_ev	7.993
PM7_Global_Hardness_ev	3.9965
PM7_Global_Softness_ev	0.25021894157387714
PM7_Chemical_Potential_ev	-7.6865
PM7_Electronigativity_ev	7.6865
PM7_Back_Donation_Energy_ev	-0.999125
PM7_Electrophilicity_ev	7.3917530651820345
OPENEYE_Name	[(1~{S})-2-(4-methoxyphenyl)-1-methyl-ethyl]ammonium
SMILES	c1cc(ccc1CC(C)[NH3+])OC
Canonical_SMILES	COc1ccc(cc1)C[C@@H]([NH3+])C
InChI	1/C10H15NO/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7,11H2,1-2H3/p+1/fC10H16NO/h11H/q+1
InChI_3D	1S/C10H15NO/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7,11H2,1-2H3/p+1/t8-/m0/s1
AuxInfo	1/1/N:7,8,1,2,3,4,9,10,5,6,11,12/E:(3,4)(5,6)/F:m/E:m/rA:28cCCCCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7s9;s10;s6s8;s1;s2;s3;s4;s7;s7;s7;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,-2,0;-.866,3.5104,0;0,-1,0;0,-2,0;1,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;0,-2.5,0;1,-1.5,0;1,-2.5,0;1.5,-2,0;
Duplicates	DB01472_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01472_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01472_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01472_s0_p7.sdf