CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13206_s0_p0 (10934)

Formula C₁₂H₁₉NO₂

MW 209.29

InChIKey RDUHXGIIUDVSHR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 8

Unbranched_Chain 6

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 1.38

logP 2.2062

PSA 52.49

MR 61.4295

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.50986

PM7_Total_Energy_ev -2507.41129

PM7_Electronic_Energy_ev -15165.24138

PM7_Dipole_Debye 2.38487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.971

PM7_LUMO_Energy_ev -0.199

PM7_COSMO_Area_square_ang 269.75

PM7_COSMO_Volue_cubic_ang 276.59

PM7_Electron_Affinity_ev 0.199

PM7_Ionization_Energy_ev 8.971

PM7_Energy_Gap_ev 8.772

PM7_Global_Hardness_ev 4.386

PM7_Global_Softness_ev 0.22799817601459188

PM7_Chemical_Potential_ev -4.585

PM7_Electronigativity_ev 4.585

PM7_Back_Donation_Energy_ev -1.0965

PM7_Electrophilicity_ev 2.396514477884177

OPENEYE_Name 4-[(1~{R})-2-(butylamino)-1-hydroxy-ethyl]phenol

SMILES c1cc(ccc1C(CNCCCC)O)O

Canonical_SMILES CCCCNC[C@@H](c1ccc(cc1)O)O

InChI 1/C12H19NO2/c1-2-3-8-13-9-12(15)10-4-6-11(14)7-5-10/h4-7,12-15H,2-3,8-9H2,1H3

InChI_3D 1S/C12H19NO2/c1-2-3-8-13-9-12(15)10-4-6-11(14)7-5-10/h4-7,12-15H,2-3,8-9H2,1H3/t12-/m0/s1

AuxInfo 1/0/N:7,8,9,1,2,3,4,10,11,5,6,12,13,14,15/E:(4,5)(6,7)/rA:34cCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s8;s9;;s5s11;s10s11;s6;s12;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-3.4641,-5,0;-2.5981,-4.5,0;-1.7321,-4,0;-.866,-3.5,0;0,-2,0;0,-1,0;0,-3,0;0,3.0104,0;1,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.7141,-4.567,0;-3.2141,-5.433,0;-3.8971,-5.25,0;-2.3481,-4.933,0;-2.8481,-4.067,0;-1.4821,-4.433,0;-1.9821,-3.567,0;-1.116,-3.067,0;-.616,-3.933,0;.5,-2,0;-.5,-2,0;-.5,-1,0;.433,-3.25,0;-.433,3.2604,0;1.25,-1.433,0;

Duplicates DB13206_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13206_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13206_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13206_s0_p0.sdf

Formula	C₁₂H₁₉NO₂
MW	209.29
InChIKey	RDUHXGIIUDVSHR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	8
Unbranched_Chain	6
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	1.38
logP	2.2062
PSA	52.49
MR	61.4295
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.50986
PM7_Total_Energy_ev	-2507.41129
PM7_Electronic_Energy_ev	-15165.24138
PM7_Dipole_Debye	2.38487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.971
PM7_LUMO_Energy_ev	-0.199
PM7_COSMO_Area_square_ang	269.75
PM7_COSMO_Volue_cubic_ang	276.59
PM7_Electron_Affinity_ev	0.199
PM7_Ionization_Energy_ev	8.971
PM7_Energy_Gap_ev	8.772
PM7_Global_Hardness_ev	4.386
PM7_Global_Softness_ev	0.22799817601459188
PM7_Chemical_Potential_ev	-4.585
PM7_Electronigativity_ev	4.585
PM7_Back_Donation_Energy_ev	-1.0965
PM7_Electrophilicity_ev	2.396514477884177
OPENEYE_Name	4-[(1~{R})-2-(butylamino)-1-hydroxy-ethyl]phenol
SMILES	c1cc(ccc1C(CNCCCC)O)O
Canonical_SMILES	CCCCNC[C@@H](c1ccc(cc1)O)O
InChI	1/C12H19NO2/c1-2-3-8-13-9-12(15)10-4-6-11(14)7-5-10/h4-7,12-15H,2-3,8-9H2,1H3
InChI_3D	1S/C12H19NO2/c1-2-3-8-13-9-12(15)10-4-6-11(14)7-5-10/h4-7,12-15H,2-3,8-9H2,1H3/t12-/m0/s1
AuxInfo	1/0/N:7,8,9,1,2,3,4,10,11,5,6,12,13,14,15/E:(4,5)(6,7)/rA:34cCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s8;s9;;s5s11;s10s11;s6;s12;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-3.4641,-5,0;-2.5981,-4.5,0;-1.7321,-4,0;-.866,-3.5,0;0,-2,0;0,-1,0;0,-3,0;0,3.0104,0;1,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.7141,-4.567,0;-3.2141,-5.433,0;-3.8971,-5.25,0;-2.3481,-4.933,0;-2.8481,-4.067,0;-1.4821,-4.433,0;-1.9821,-3.567,0;-1.116,-3.067,0;-.616,-3.933,0;.5,-2,0;-.5,-2,0;-.5,-1,0;.433,-3.25,0;-.433,3.2604,0;1.25,-1.433,0;
Duplicates	DB13206_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13206_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13206_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13206_s0_p0.sdf