CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6270_p0 (2743)

Formula C₁₀H₁₅NO₃

MW 197.23

InChIKey JWJCTZKFYGDABJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 3

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 0.08

logP 1.0445

PSA 61.72

MR 53.5005

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.33278

PM7_Total_Energy_ev -2502.17685

PM7_Electronic_Energy_ev -14467.4792

PM7_Dipole_Debye 1.05466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.803

PM7_LUMO_Energy_ev -0.191

PM7_COSMO_Area_square_ang 237.75

PM7_COSMO_Volue_cubic_ang 245.11

PM7_Electron_Affinity_ev 0.191

PM7_Ionization_Energy_ev 8.803

PM7_Energy_Gap_ev 8.612

PM7_Global_Hardness_ev 4.306

PM7_Global_Softness_ev 0.2322340919647004

PM7_Chemical_Potential_ev -4.497

PM7_Electronigativity_ev 4.497

PM7_Back_Donation_Energy_ev -1.0765

PM7_Electrophilicity_ev 2.3482360659544823

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

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

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

InChI 1/C10H15NO3/c1-11-6-9(13)7-3-4-8(12)10(5-7)14-2/h3-5,9,11-13H,6H2,1-2H3

InChI_3D 1S/C10H15NO3/c1-11-6-9(13)7-3-4-8(12)10(5-7)14-2/h3-5,9,11-13H,6H2,1-2H3/t9-/m0/s1

AuxInfo 1/0/N:7,8,1,2,3,9,4,5,10,6,11,12,13,14/rA:29cCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s4s9;s7s9;s5;s10;s6s8;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4619,-2.0063,0;.866,3.5104,0;2.5981,-.505,0;1.7328,-.0038,0;3.4634,-1.0063,0;-1.735,2.0001,0;2.2341,.8615,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.9619,-2.007,0;2.9619,-2.0055,0;3.4612,-2.5063,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;3.8968,-.7569,0;-2.1673,1.7489,0;2.7341,.8608,0;

Duplicates ChEBI6270_p0;ChEBI89633_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6270_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6270_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6270_p0.sdf

Formula	C₁₀H₁₅NO₃
MW	197.23
InChIKey	JWJCTZKFYGDABJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	3
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	0.08
logP	1.0445
PSA	61.72
MR	53.5005
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.33278
PM7_Total_Energy_ev	-2502.17685
PM7_Electronic_Energy_ev	-14467.4792
PM7_Dipole_Debye	1.05466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.803
PM7_LUMO_Energy_ev	-0.191
PM7_COSMO_Area_square_ang	237.75
PM7_COSMO_Volue_cubic_ang	245.11
PM7_Electron_Affinity_ev	0.191
PM7_Ionization_Energy_ev	8.803
PM7_Energy_Gap_ev	8.612
PM7_Global_Hardness_ev	4.306
PM7_Global_Softness_ev	0.2322340919647004
PM7_Chemical_Potential_ev	-4.497
PM7_Electronigativity_ev	4.497
PM7_Back_Donation_Energy_ev	-1.0765
PM7_Electrophilicity_ev	2.3482360659544823
OPENEYE_Name	4-[(1~{R})-1-hydroxy-2-(methylamino)ethyl]-2-methoxy-phenol
SMILES	c1cc(c(cc1C(CNC)O)OC)O
Canonical_SMILES	CNC[C@@H](c1ccc(c(c1)OC)O)O
InChI	1/C10H15NO3/c1-11-6-9(13)7-3-4-8(12)10(5-7)14-2/h3-5,9,11-13H,6H2,1-2H3
InChI_3D	1S/C10H15NO3/c1-11-6-9(13)7-3-4-8(12)10(5-7)14-2/h3-5,9,11-13H,6H2,1-2H3/t9-/m0/s1
AuxInfo	1/0/N:7,8,1,2,3,9,4,5,10,6,11,12,13,14/rA:29cCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s4s9;s7s9;s5;s10;s6s8;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4619,-2.0063,0;.866,3.5104,0;2.5981,-.505,0;1.7328,-.0038,0;3.4634,-1.0063,0;-1.735,2.0001,0;2.2341,.8615,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.9619,-2.007,0;2.9619,-2.0055,0;3.4612,-2.5063,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;3.8968,-.7569,0;-2.1673,1.7489,0;2.7341,.8608,0;
Duplicates	ChEBI6270_p0;ChEBI89633_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6270_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6270_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6270_p0.sdf