CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11610_p0 (9317)

Formula C₁₀H₁₅NO₂

MW 181.23

InChIKey OXFGTKPPFSCSMA-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 5

Unbranched_Chain 2

Chiral_Centers 2

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 0.53

logP 1.4244

PSA 52.49

MR 51.8155

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.90808

PM7_Total_Energy_ev -2207.37756

PM7_Electronic_Energy_ev -12768.26727

PM7_Dipole_Debye 2.44774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.084

PM7_LUMO_Energy_ev 0.01

PM7_COSMO_Area_square_ang 219.85

PM7_COSMO_Volue_cubic_ang 235.55

PM7_Electron_Affinity_ev -0.01

PM7_Ionization_Energy_ev 9.084

PM7_Energy_Gap_ev 9.094

PM7_Global_Hardness_ev 4.547

PM7_Global_Softness_ev 0.21992522542335605

PM7_Chemical_Potential_ev -4.537

PM7_Electronigativity_ev 4.537

PM7_Back_Donation_Energy_ev -1.13675

PM7_Electrophilicity_ev 2.263510996261271

OPENEYE_Name 4-[(1~{R},2~{S})-1-hydroxy-2-(methylamino)propyl]phenol

SMILES c1cc(ccc1C(C(C)NC)O)O

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

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

InChI_3D 1S/C10H15NO2/c1-7(11-2)10(13)8-3-5-9(12)6-4-8/h3-7,10-13H,1-2H3/t7-,10-/m0/s1

AuxInfo 1/0/N:7,8,1,2,3,4,10,5,6,9,11,12,13/E:(3,4)(5,6)/rA:28cCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7s9;s8s10;s6;s9;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;-1.5,-1.134,0;0,-1,0;0,-2,0;-1,-2,0;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;.5,-3,0;-.5,-3,0;0,-3.5,0;-1.933,-1.384,0;-1.067,-.884,0;-1.75,-.701,0;-.5,-1,0;.5,-2,0;-1.25,-2.433,0;-.433,3.2604,0;1.25,-1.433,0;

Duplicates DB11610_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11610_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11610_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11610_p0.sdf

Formula	C₁₀H₁₅NO₂
MW	181.23
InChIKey	OXFGTKPPFSCSMA-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	5
Unbranched_Chain	2
Chiral_Centers	2
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	0.53
logP	1.4244
PSA	52.49
MR	51.8155
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.90808
PM7_Total_Energy_ev	-2207.37756
PM7_Electronic_Energy_ev	-12768.26727
PM7_Dipole_Debye	2.44774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.084
PM7_LUMO_Energy_ev	0.01
PM7_COSMO_Area_square_ang	219.85
PM7_COSMO_Volue_cubic_ang	235.55
PM7_Electron_Affinity_ev	-0.01
PM7_Ionization_Energy_ev	9.084
PM7_Energy_Gap_ev	9.094
PM7_Global_Hardness_ev	4.547
PM7_Global_Softness_ev	0.21992522542335605
PM7_Chemical_Potential_ev	-4.537
PM7_Electronigativity_ev	4.537
PM7_Back_Donation_Energy_ev	-1.13675
PM7_Electrophilicity_ev	2.263510996261271
OPENEYE_Name	4-[(1~{R},2~{S})-1-hydroxy-2-(methylamino)propyl]phenol
SMILES	c1cc(ccc1C(C(C)NC)O)O
Canonical_SMILES	CN[C@H]([C@@H](c1ccc(cc1)O)O)C
InChI	1/C10H15NO2/c1-7(11-2)10(13)8-3-5-9(12)6-4-8/h3-7,10-13H,1-2H3
InChI_3D	1S/C10H15NO2/c1-7(11-2)10(13)8-3-5-9(12)6-4-8/h3-7,10-13H,1-2H3/t7-,10-/m0/s1
AuxInfo	1/0/N:7,8,1,2,3,4,10,5,6,9,11,12,13/E:(3,4)(5,6)/rA:28cCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7s9;s8s10;s6;s9;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;-1.5,-1.134,0;0,-1,0;0,-2,0;-1,-2,0;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;.5,-3,0;-.5,-3,0;0,-3.5,0;-1.933,-1.384,0;-1.067,-.884,0;-1.75,-.701,0;-.5,-1,0;.5,-2,0;-1.25,-2.433,0;-.433,3.2604,0;1.25,-1.433,0;
Duplicates	DB11610_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11610_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11610_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11610_p0.sdf