CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08985_s0_p7 (8614)

Formula C₁₀H₁₆NO₂

MW 182.24

InChIKey SQVIAVUSQAWMKL-SEDGUHEINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.39

logP 0.0089

PSA 57.07

MR 53.0732

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.66602

PM7_Total_Energy_ev -2214.76238

PM7_Electronic_Energy_ev -12800.36738

PM7_Dipole_Debye 11.41601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.231

PM7_LUMO_Energy_ev -3.858

PM7_COSMO_Area_square_ang 231.31

PM7_COSMO_Volue_cubic_ang 236.19

PM7_Electron_Affinity_ev 3.858

PM7_Ionization_Energy_ev 12.231

PM7_Energy_Gap_ev 8.373

PM7_Global_Hardness_ev 4.1865

PM7_Global_Softness_ev 0.23886301206258212

PM7_Chemical_Potential_ev -8.0445

PM7_Electronigativity_ev 8.0445

PM7_Back_Donation_Energy_ev -1.046625

PM7_Electrophilicity_ev 7.728888122536725

OPENEYE_Name ethyl-[(2~{S})-2-hydroxy-2-(3-hydroxyphenyl)ethyl]ammonium

SMILES c1cc(cc(c1)O)C(C[NH2+]CC)O

Canonical_SMILES CC[NH2+]C[C@H](c1cccc(c1)O)O

InChI 1/C10H15NO2/c1-2-11-7-10(13)8-4-3-5-9(12)6-8/h3-6,10-13H,2,7H2,1H3/p+1/fC10H16NO2/h11H/q+1

InChI_3D 1S/C10H15NO2/c1-2-11-7-10(13)8-4-3-5-9(12)6-8/h3-6,10-13H,2,7H2,1H3/p+1/t10-/m1/s1

AuxInfo 1/1/N:7,8,1,2,3,4,9,5,6,10,11,12,13/F:m/rA:29cCCCCCCCCCCN+OOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;;s5s9;s8s9;s6;s10;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;5.194,-2.0088,0;4.3287,-1.5075,0;2.5981,-.505,0;1.7328,-.0038,0;3.4634,-1.0063,0;0,3.0104,0;2.2341,.8615,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.4446,-1.5761,0;4.9434,-2.4414,0;5.6266,-2.2594,0;4.0781,-1.9402,0;4.5793,-1.0749,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;3.714,-.5736,0;-.433,3.2604,0;2.7341,.8608,0;3.2128,-1.4389,0;

Duplicates DB08985_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08985_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08985_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08985_s0_p7.sdf

Formula	C₁₀H₁₆NO₂
MW	182.24
InChIKey	SQVIAVUSQAWMKL-SEDGUHEINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.39
logP	0.0089
PSA	57.07
MR	53.0732
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.66602
PM7_Total_Energy_ev	-2214.76238
PM7_Electronic_Energy_ev	-12800.36738
PM7_Dipole_Debye	11.41601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.231
PM7_LUMO_Energy_ev	-3.858
PM7_COSMO_Area_square_ang	231.31
PM7_COSMO_Volue_cubic_ang	236.19
PM7_Electron_Affinity_ev	3.858
PM7_Ionization_Energy_ev	12.231
PM7_Energy_Gap_ev	8.373
PM7_Global_Hardness_ev	4.1865
PM7_Global_Softness_ev	0.23886301206258212
PM7_Chemical_Potential_ev	-8.0445
PM7_Electronigativity_ev	8.0445
PM7_Back_Donation_Energy_ev	-1.046625
PM7_Electrophilicity_ev	7.728888122536725
OPENEYE_Name	ethyl-[(2~{S})-2-hydroxy-2-(3-hydroxyphenyl)ethyl]ammonium
SMILES	c1cc(cc(c1)O)C(C[NH2+]CC)O
Canonical_SMILES	CC[NH2+]C[C@H](c1cccc(c1)O)O
InChI	1/C10H15NO2/c1-2-11-7-10(13)8-4-3-5-9(12)6-8/h3-6,10-13H,2,7H2,1H3/p+1/fC10H16NO2/h11H/q+1
InChI_3D	1S/C10H15NO2/c1-2-11-7-10(13)8-4-3-5-9(12)6-8/h3-6,10-13H,2,7H2,1H3/p+1/t10-/m1/s1
AuxInfo	1/1/N:7,8,1,2,3,4,9,5,6,10,11,12,13/F:m/rA:29cCCCCCCCCCCN+OOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;;s5s9;s8s9;s6;s10;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;5.194,-2.0088,0;4.3287,-1.5075,0;2.5981,-.505,0;1.7328,-.0038,0;3.4634,-1.0063,0;0,3.0104,0;2.2341,.8615,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.4446,-1.5761,0;4.9434,-2.4414,0;5.6266,-2.2594,0;4.0781,-1.9402,0;4.5793,-1.0749,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;3.714,-.5736,0;-.433,3.2604,0;2.7341,.8608,0;3.2128,-1.4389,0;
Duplicates	DB08985_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08985_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08985_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08985_s0_p7.sdf