CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI119_p0 (23)

Formula C₉H₁₃NO₂

MW 167.21

InChIKey YRCWQPVGYLYSOX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 3

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

logP 1.0359

PSA 52.49

MR 47.0085

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.00924

PM7_Total_Energy_ev -2057.50993

PM7_Electronic_Energy_ev -11016.13601

PM7_Dipole_Debye 2.59887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.023

PM7_LUMO_Energy_ev -0.206

PM7_COSMO_Area_square_ang 209.42

PM7_COSMO_Volue_cubic_ang 212.3

PM7_Electron_Affinity_ev 0.206

PM7_Ionization_Energy_ev 9.023

PM7_Energy_Gap_ev 8.817

PM7_Global_Hardness_ev 4.4085

PM7_Global_Softness_ev 0.22683452421458547

PM7_Chemical_Potential_ev -4.6145

PM7_Electronigativity_ev 4.6145

PM7_Back_Donation_Energy_ev -1.102125

PM7_Electrophilicity_ev 2.415062974934785

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

SMILES c1cc(ccc1C(CNC)O)O

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

InChI 1/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3

InChI_3D 1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1

AuxInfo 1/0/N:7,1,2,3,4,8,5,6,9,10,11,12/E:(2,3)(4,5)/rA:25cCCCCCCCCCNOOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5s8;s7s8;s6;s9;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s10;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.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;-.616,-3.933,0;-1.116,-3.067,0;-1.299,-3.75,0;.5,-2,0;-.5,-2,0;-.5,-1,0;.433,-3.25,0;-.433,3.2604,0;1.25,-1.433,0;

Duplicates ChEBI119_p0;ChEBI29081_s0_p0;ChEBI33016_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI119_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI119_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI119_p0.sdf

Formula	C₉H₁₃NO₂
MW	167.21
InChIKey	YRCWQPVGYLYSOX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	3
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
logP	1.0359
PSA	52.49
MR	47.0085
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.00924
PM7_Total_Energy_ev	-2057.50993
PM7_Electronic_Energy_ev	-11016.13601
PM7_Dipole_Debye	2.59887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.023
PM7_LUMO_Energy_ev	-0.206
PM7_COSMO_Area_square_ang	209.42
PM7_COSMO_Volue_cubic_ang	212.3
PM7_Electron_Affinity_ev	0.206
PM7_Ionization_Energy_ev	9.023
PM7_Energy_Gap_ev	8.817
PM7_Global_Hardness_ev	4.4085
PM7_Global_Softness_ev	0.22683452421458547
PM7_Chemical_Potential_ev	-4.6145
PM7_Electronigativity_ev	4.6145
PM7_Back_Donation_Energy_ev	-1.102125
PM7_Electrophilicity_ev	2.415062974934785
OPENEYE_Name	4-[(1~{R})-1-hydroxy-2-(methylamino)ethyl]phenol
SMILES	c1cc(ccc1C(CNC)O)O
Canonical_SMILES	CNC[C@@H](c1ccc(cc1)O)O
InChI	1/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3
InChI_3D	1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1
AuxInfo	1/0/N:7,1,2,3,4,8,5,6,9,10,11,12/E:(2,3)(4,5)/rA:25cCCCCCCCCCNOOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5s8;s7s8;s6;s9;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s10;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.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;-.616,-3.933,0;-1.116,-3.067,0;-1.299,-3.75,0;.5,-2,0;-.5,-2,0;-.5,-1,0;.433,-3.25,0;-.433,3.2604,0;1.25,-1.433,0;
Duplicates	ChEBI119_p0;ChEBI29081_s0_p0;ChEBI33016_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI119_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI119_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI119_p0.sdf