CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13777_p0 (11562)

Formula C₁₂H₁₉NO₃

MW 225.29

InChIKey ADUKCCWBEDSMEB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.84

logP 1.5208

PSA 61.72

MR 62.9555

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.5061

PM7_Total_Energy_ev -2802.26032

PM7_Electronic_Energy_ev -17666.89385

PM7_Dipole_Debye 2.60711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.707

PM7_LUMO_Energy_ev -0.134

PM7_COSMO_Area_square_ang 270.76

PM7_COSMO_Volue_cubic_ang 292.75

PM7_Electron_Affinity_ev 0.134

PM7_Ionization_Energy_ev 8.707

PM7_Energy_Gap_ev 8.573

PM7_Global_Hardness_ev 4.2865

PM7_Global_Softness_ev 0.23329056339671062

PM7_Chemical_Potential_ev -4.4205

PM7_Electronigativity_ev 4.4205

PM7_Back_Donation_Energy_ev -1.071625

PM7_Electrophilicity_ev 2.2793444826781757

OPENEYE_Name 4-[(2~{S})-2-hydroxy-3-(isopropylamino)propoxy]phenol

SMILES c1cc(ccc1O)OCC(CNC(C)C)O

Canonical_SMILES O[C@H](COc1ccc(cc1)O)CNC(C)C

InChI 1/C12H19NO3/c1-9(2)13-7-11(15)8-16-12-5-3-10(14)4-6-12/h3-6,9,11,13-15H,7-8H2,1-2H3

InChI_3D 1S/C12H19NO3/c1-9(2)13-7-11(15)8-16-12-5-3-10(14)4-6-12/h3-6,9,11,13-15H,7-8H2,1-2H3/t11-/m0/s1

AuxInfo 1/0/N:7,8,1,2,3,4,9,10,11,5,12,6,13,14,15,16/E:(1,2)(3,4)(5,6)/rA:35cCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s7s8;s9s10;s9s11;s5;s12;s6s10;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;4.8301,5.3764,0;3.8301,3.6444,0;2.5981,4.5104,0;.866,3.5104,0;4.3301,4.5104,0;1.7321,4.0104,0;3.4641,5.0104,0;0,-1,0;1.2321,4.8764,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.2631,5.1264,0;4.3971,5.6264,0;5.0801,5.8094,0;4.2631,3.3944,0;3.3971,3.8944,0;3.5801,3.2114,0;2.8481,4.0774,0;2.3481,4.9434,0;.616,3.9434,0;1.116,3.0774,0;4.7631,4.2604,0;1.9821,3.5774,0;3.4641,5.5104,0;.433,-1.25,0;1.4821,5.3094,0;

Duplicates DB13777_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13777_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13777_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13777_p0.sdf

Formula	C₁₂H₁₉NO₃
MW	225.29
InChIKey	ADUKCCWBEDSMEB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.84
logP	1.5208
PSA	61.72
MR	62.9555
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.5061
PM7_Total_Energy_ev	-2802.26032
PM7_Electronic_Energy_ev	-17666.89385
PM7_Dipole_Debye	2.60711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.707
PM7_LUMO_Energy_ev	-0.134
PM7_COSMO_Area_square_ang	270.76
PM7_COSMO_Volue_cubic_ang	292.75
PM7_Electron_Affinity_ev	0.134
PM7_Ionization_Energy_ev	8.707
PM7_Energy_Gap_ev	8.573
PM7_Global_Hardness_ev	4.2865
PM7_Global_Softness_ev	0.23329056339671062
PM7_Chemical_Potential_ev	-4.4205
PM7_Electronigativity_ev	4.4205
PM7_Back_Donation_Energy_ev	-1.071625
PM7_Electrophilicity_ev	2.2793444826781757
OPENEYE_Name	4-[(2~{S})-2-hydroxy-3-(isopropylamino)propoxy]phenol
SMILES	c1cc(ccc1O)OCC(CNC(C)C)O
Canonical_SMILES	O[C@H](COc1ccc(cc1)O)CNC(C)C
InChI	1/C12H19NO3/c1-9(2)13-7-11(15)8-16-12-5-3-10(14)4-6-12/h3-6,9,11,13-15H,7-8H2,1-2H3
InChI_3D	1S/C12H19NO3/c1-9(2)13-7-11(15)8-16-12-5-3-10(14)4-6-12/h3-6,9,11,13-15H,7-8H2,1-2H3/t11-/m0/s1
AuxInfo	1/0/N:7,8,1,2,3,4,9,10,11,5,12,6,13,14,15,16/E:(1,2)(3,4)(5,6)/rA:35cCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s7s8;s9s10;s9s11;s5;s12;s6s10;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;4.8301,5.3764,0;3.8301,3.6444,0;2.5981,4.5104,0;.866,3.5104,0;4.3301,4.5104,0;1.7321,4.0104,0;3.4641,5.0104,0;0,-1,0;1.2321,4.8764,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.2631,5.1264,0;4.3971,5.6264,0;5.0801,5.8094,0;4.2631,3.3944,0;3.3971,3.8944,0;3.5801,3.2114,0;2.8481,4.0774,0;2.3481,4.9434,0;.616,3.9434,0;1.116,3.0774,0;4.7631,4.2604,0;1.9821,3.5774,0;3.4641,5.5104,0;.433,-1.25,0;1.4821,5.3094,0;
Duplicates	DB13777_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13777_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13777_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13777_p0.sdf