CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6277_p0 (2745)

Formula C₉H₁₃NO₃

MW 183.21

InChIKey YNYAYWLBAHXHLL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.42

logP 1.0932

PSA 75.71

MR 48.5992

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.04587

PM7_Total_Energy_ev -2352.38109

PM7_Electronic_Energy_ev -12958.74005

PM7_Dipole_Debye 1.33731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.841

PM7_LUMO_Energy_ev -0.231

PM7_COSMO_Area_square_ang 217.38

PM7_COSMO_Volue_cubic_ang 222.9

PM7_Electron_Affinity_ev 0.231

PM7_Ionization_Energy_ev 8.841

PM7_Energy_Gap_ev 8.61

PM7_Global_Hardness_ev 4.305

PM7_Global_Softness_ev 0.23228803716608595

PM7_Chemical_Potential_ev -4.536

PM7_Electronigativity_ev 4.536

PM7_Back_Donation_Energy_ev -1.07625

PM7_Electrophilicity_ev 2.38969756097561

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

SMILES c1cc(c(cc1C(CN)O)OC)O

Canonical_SMILES NC[C@@H](c1ccc(c(c1)OC)O)O

InChI 1/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3

InChI_3D 1S/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3/t8-/m0/s1

AuxInfo 1/0/N:7,1,2,3,8,4,5,9,6,10,11,12,13/rA:26cCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4s8;s8;s5;s9;s6s7;s1;s2;s3;s7;s7;s7;s8;s8;s9;s10;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;2.5981,-.505,0;1.7328,-.0038,0;3.4634,-1.0063,0;-1.735,2.0001,0;1.2315,-.8691,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.3475,-.9377,0;2.8487,-.0724,0;1.9834,.4289,0;3.4627,-1.5063,0;3.8968,-.7569,0;-2.1673,1.7489,0;1.4809,-1.3024,0;

Duplicates ChEBI6277_p0;ChEBI89951_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6277_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6277_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6277_p0.sdf

Formula	C₉H₁₃NO₃
MW	183.21
InChIKey	YNYAYWLBAHXHLL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.42
logP	1.0932
PSA	75.71
MR	48.5992
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.04587
PM7_Total_Energy_ev	-2352.38109
PM7_Electronic_Energy_ev	-12958.74005
PM7_Dipole_Debye	1.33731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.841
PM7_LUMO_Energy_ev	-0.231
PM7_COSMO_Area_square_ang	217.38
PM7_COSMO_Volue_cubic_ang	222.9
PM7_Electron_Affinity_ev	0.231
PM7_Ionization_Energy_ev	8.841
PM7_Energy_Gap_ev	8.61
PM7_Global_Hardness_ev	4.305
PM7_Global_Softness_ev	0.23228803716608595
PM7_Chemical_Potential_ev	-4.536
PM7_Electronigativity_ev	4.536
PM7_Back_Donation_Energy_ev	-1.07625
PM7_Electrophilicity_ev	2.38969756097561
OPENEYE_Name	4-[(1~{R})-2-amino-1-hydroxy-ethyl]-2-methoxy-phenol
SMILES	c1cc(c(cc1C(CN)O)OC)O
Canonical_SMILES	NC[C@@H](c1ccc(c(c1)OC)O)O
InChI	1/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3
InChI_3D	1S/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3/t8-/m0/s1
AuxInfo	1/0/N:7,1,2,3,8,4,5,9,6,10,11,12,13/rA:26cCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4s8;s8;s5;s9;s6s7;s1;s2;s3;s7;s7;s7;s8;s8;s9;s10;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;2.5981,-.505,0;1.7328,-.0038,0;3.4634,-1.0063,0;-1.735,2.0001,0;1.2315,-.8691,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.3475,-.9377,0;2.8487,-.0724,0;1.9834,.4289,0;3.4627,-1.5063,0;3.8968,-.7569,0;-2.1673,1.7489,0;1.4809,-1.3024,0;
Duplicates	ChEBI6277_p0;ChEBI89951_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6277_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6277_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6277_p0.sdf