CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04556_p7 (4861)

Formula C₁₀H₁₆NO

MW 166.24

InChIKey GQZXRLWUYONVCP-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 1

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 0.5977

PSA 24.67

MR 52.0057

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.70612

PM7_Total_Energy_ev -1919.20802

PM7_Electronic_Energy_ev -11465.8142

PM7_Dipole_Debye 9.53164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.603

PM7_LUMO_Energy_ev -4.19

PM7_COSMO_Area_square_ang 211.81

PM7_COSMO_Volue_cubic_ang 229.26

PM7_Electron_Affinity_ev 4.19

PM7_Ionization_Energy_ev 12.603

PM7_Energy_Gap_ev 8.413

PM7_Global_Hardness_ev 4.2065

PM7_Global_Softness_ev 0.23772732675621064

PM7_Chemical_Potential_ev -8.3965

PM7_Electronigativity_ev 8.3965

PM7_Back_Donation_Energy_ev -1.051625

PM7_Electrophilicity_ev 8.380032360632354

OPENEYE_Name [(1~{S})-1-(3-hydroxyphenyl)ethyl]-dimethyl-ammonium

SMILES c1cc(cc(c1)O)C(C)[NH+](C)C

Canonical_SMILES C[NH+]([C@H](c1cccc(c1)O)C)C

InChI 1/C10H15NO/c1-8(11(2)3)9-5-4-6-10(12)7-9/h4-8,12H,1-3H3/p+1/fC10H16NO/h11H/q+1

InChI_3D 1S/C10H15NO/c1-8(11(2)3)9-5-4-6-10(12)7-9/h4-8,12H,1-3H3/p+1/t8-/m0/s1

AuxInfo 1/1/N:7,8,9,1,2,3,4,10,5,6,11,12/E:(2,3)/F:m/E:m/rA:28cCCCCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s5s7;s8s9s10;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s12;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.883,.4856,0;2.7458,-1.7463,0;1.3793,-2.1103,0;2.3818,-.3797,0;1.8805,-1.245,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.3157,.235,0;2.4504,.7362,0;3.1337,.9183,0;2.9964,-1.3136,0;2.4952,-2.1789,0;3.1785,-1.9969,0;1.8119,-2.3609,0;1.1286,-2.5429,0;.9466,-1.8597,0;2.8144,-.6303,0;-.433,3.2604,0;1.4479,-.9944,0;

Duplicates DB04556_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04556_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04556_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04556_p7.sdf

Formula	C₁₀H₁₆NO
MW	166.24
InChIKey	GQZXRLWUYONVCP-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	1
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	0.5977
PSA	24.67
MR	52.0057
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.70612
PM7_Total_Energy_ev	-1919.20802
PM7_Electronic_Energy_ev	-11465.8142
PM7_Dipole_Debye	9.53164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.603
PM7_LUMO_Energy_ev	-4.19
PM7_COSMO_Area_square_ang	211.81
PM7_COSMO_Volue_cubic_ang	229.26
PM7_Electron_Affinity_ev	4.19
PM7_Ionization_Energy_ev	12.603
PM7_Energy_Gap_ev	8.413
PM7_Global_Hardness_ev	4.2065
PM7_Global_Softness_ev	0.23772732675621064
PM7_Chemical_Potential_ev	-8.3965
PM7_Electronigativity_ev	8.3965
PM7_Back_Donation_Energy_ev	-1.051625
PM7_Electrophilicity_ev	8.380032360632354
OPENEYE_Name	[(1~{S})-1-(3-hydroxyphenyl)ethyl]-dimethyl-ammonium
SMILES	c1cc(cc(c1)O)C(C)[NH+](C)C
Canonical_SMILES	C[NH+]([C@H](c1cccc(c1)O)C)C
InChI	1/C10H15NO/c1-8(11(2)3)9-5-4-6-10(12)7-9/h4-8,12H,1-3H3/p+1/fC10H16NO/h11H/q+1
InChI_3D	1S/C10H15NO/c1-8(11(2)3)9-5-4-6-10(12)7-9/h4-8,12H,1-3H3/p+1/t8-/m0/s1
AuxInfo	1/1/N:7,8,9,1,2,3,4,10,5,6,11,12/E:(2,3)/F:m/E:m/rA:28cCCCCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s5s7;s8s9s10;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s12;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.883,.4856,0;2.7458,-1.7463,0;1.3793,-2.1103,0;2.3818,-.3797,0;1.8805,-1.245,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.3157,.235,0;2.4504,.7362,0;3.1337,.9183,0;2.9964,-1.3136,0;2.4952,-2.1789,0;3.1785,-1.9969,0;1.8119,-2.3609,0;1.1286,-2.5429,0;.9466,-1.8597,0;2.8144,-.6303,0;-.433,3.2604,0;1.4479,-.9944,0;
Duplicates	DB04556_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04556_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04556_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04556_p7.sdf