CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08985_s0_p0 (8613)

Formula C₁₀H₁₅NO₂

MW 181.23

InChIKey SQVIAVUSQAWMKL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.39

logP 1.426

PSA 52.49

MR 51.8155

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.9147

PM7_Total_Energy_ev -2207.47978

PM7_Electronic_Energy_ev -12467.04744

PM7_Dipole_Debye 3.98937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.216

PM7_LUMO_Energy_ev 0.03

PM7_COSMO_Area_square_ang 229.02

PM7_COSMO_Volue_cubic_ang 233

PM7_Electron_Affinity_ev -0.03

PM7_Ionization_Energy_ev 9.216

PM7_Energy_Gap_ev 9.246

PM7_Global_Hardness_ev 4.623

PM7_Global_Softness_ev 0.2163097555699762

PM7_Chemical_Potential_ev -4.593

PM7_Electronigativity_ev 4.593

PM7_Back_Donation_Energy_ev -1.15575

PM7_Electrophilicity_ev 2.2815973393900064

OPENEYE_Name 3-[(1~{S})-2-(ethylamino)-1-hydroxy-ethyl]phenol

SMILES c1cc(cc(c1)O)C(CNCC)O

Canonical_SMILES CCNC[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

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/t10-/m1/s1

AuxInfo 1/0/N:7,8,1,2,3,4,9,5,6,10,11,12,13/rA:28cCCCCCCCCCCNOOHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4605,-3.0063,0;3.4619,-2.0063,0;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;3.9605,-3.007,0;2.9605,-3.0055,0;3.4598,-3.5063,0;2.9619,-2.0055,0;3.9619,-2.007,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;3.8968,-.7569,0;-.433,3.2604,0;2.7341,.8608,0;

Duplicates DB08985_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08985_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08985_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08985_s0_p0.sdf

Formula	C₁₀H₁₅NO₂
MW	181.23
InChIKey	SQVIAVUSQAWMKL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.39
logP	1.426
PSA	52.49
MR	51.8155
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.9147
PM7_Total_Energy_ev	-2207.47978
PM7_Electronic_Energy_ev	-12467.04744
PM7_Dipole_Debye	3.98937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.216
PM7_LUMO_Energy_ev	0.03
PM7_COSMO_Area_square_ang	229.02
PM7_COSMO_Volue_cubic_ang	233
PM7_Electron_Affinity_ev	-0.03
PM7_Ionization_Energy_ev	9.216
PM7_Energy_Gap_ev	9.246
PM7_Global_Hardness_ev	4.623
PM7_Global_Softness_ev	0.2163097555699762
PM7_Chemical_Potential_ev	-4.593
PM7_Electronigativity_ev	4.593
PM7_Back_Donation_Energy_ev	-1.15575
PM7_Electrophilicity_ev	2.2815973393900064
OPENEYE_Name	3-[(1~{S})-2-(ethylamino)-1-hydroxy-ethyl]phenol
SMILES	c1cc(cc(c1)O)C(CNCC)O
Canonical_SMILES	CCNC[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
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/t10-/m1/s1
AuxInfo	1/0/N:7,8,1,2,3,4,9,5,6,10,11,12,13/rA:28cCCCCCCCCCCNOOHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4605,-3.0063,0;3.4619,-2.0063,0;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;3.9605,-3.007,0;2.9605,-3.0055,0;3.4598,-3.5063,0;2.9619,-2.0055,0;3.9619,-2.007,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;3.8968,-.7569,0;-.433,3.2604,0;2.7341,.8608,0;
Duplicates	DB08985_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08985_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08985_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08985_s0_p0.sdf