CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190076_s0_p0 (104174)

Formula C₁₁H₁₇NO₄

MW 227.26

InChIKey AGYRJCUIRUOCTL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.53

logP 0.1047

PSA 81.95

MR 59.3103

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.58748

PM7_Total_Energy_ev -2947.2556

PM7_Electronic_Energy_ev -17101.94502

PM7_Dipole_Debye 4.34371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.836

PM7_LUMO_Energy_ev -0.117

PM7_COSMO_Area_square_ang 272.73

PM7_COSMO_Volue_cubic_ang 277.78

PM7_Electron_Affinity_ev 0.117

PM7_Ionization_Energy_ev 8.836

PM7_Energy_Gap_ev 8.719

PM7_Global_Hardness_ev 4.3595

PM7_Global_Softness_ev 0.22938410368161485

PM7_Chemical_Potential_ev -4.4765

PM7_Electronigativity_ev 4.4765

PM7_Back_Donation_Energy_ev -1.089875

PM7_Electrophilicity_ev 2.2983200194976487

OPENEYE_Name (2~{R})-3-[2-(2-hydroxyphenoxy)ethylamino]propane-1,2-diol

SMILES c1ccc(c(c1)O)OCCNCC(CO)O

Canonical_SMILES OC[C@@H](CNCCOc1ccccc1O)O

InChI 1/C11H17NO4/c13-8-9(14)7-12-5-6-16-11-4-2-1-3-10(11)15/h1-4,9,12-15H,5-8H2

InChI_3D 1S/C11H17NO4/c13-8-9(14)7-12-5-6-16-11-4-2-1-3-10(11)15/h1-4,9,12-15H,5-8H2/t9-/m1/s1

AuxInfo 1/0/N:1,2,3,4,7,9,8,10,11,5,6,12,14,15,13,16/rA:33cCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;s8s10;s7s8;s5;s10;s11;s6s9;s1;s2;s3;s4;s7;s7;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;-1.7321,4.0104,0;-3.4641,4.0104,0;-.866,3.5104,0;-5.1962,3.0104,0;-4.3301,3.5104,0;-2.5981,4.5104,0;1.735,2.0001,0;-6.0622,2.5104,0;-3.8301,2.6444,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-3.7141,4.4434,0;-3.2141,3.5774,0;-.616,3.9434,0;-1.116,3.0774,0;-4.9462,2.5774,0;-5.4462,3.4434,0;-4.5801,3.9434,0;-2.5981,5.0104,0;1.7365,2.5001,0;-6.0622,2.0104,0;-3.3301,2.6444,0;

Duplicates ChEBI190076_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190076_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190076_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190076_s0_p0.sdf

Formula	C₁₁H₁₇NO₄
MW	227.26
InChIKey	AGYRJCUIRUOCTL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.53
logP	0.1047
PSA	81.95
MR	59.3103
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.58748
PM7_Total_Energy_ev	-2947.2556
PM7_Electronic_Energy_ev	-17101.94502
PM7_Dipole_Debye	4.34371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.836
PM7_LUMO_Energy_ev	-0.117
PM7_COSMO_Area_square_ang	272.73
PM7_COSMO_Volue_cubic_ang	277.78
PM7_Electron_Affinity_ev	0.117
PM7_Ionization_Energy_ev	8.836
PM7_Energy_Gap_ev	8.719
PM7_Global_Hardness_ev	4.3595
PM7_Global_Softness_ev	0.22938410368161485
PM7_Chemical_Potential_ev	-4.4765
PM7_Electronigativity_ev	4.4765
PM7_Back_Donation_Energy_ev	-1.089875
PM7_Electrophilicity_ev	2.2983200194976487
OPENEYE_Name	(2~{R})-3-[2-(2-hydroxyphenoxy)ethylamino]propane-1,2-diol
SMILES	c1ccc(c(c1)O)OCCNCC(CO)O
Canonical_SMILES	OC[C@@H](CNCCOc1ccccc1O)O
InChI	1/C11H17NO4/c13-8-9(14)7-12-5-6-16-11-4-2-1-3-10(11)15/h1-4,9,12-15H,5-8H2
InChI_3D	1S/C11H17NO4/c13-8-9(14)7-12-5-6-16-11-4-2-1-3-10(11)15/h1-4,9,12-15H,5-8H2/t9-/m1/s1
AuxInfo	1/0/N:1,2,3,4,7,9,8,10,11,5,6,12,14,15,13,16/rA:33cCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;;s8s10;s7s8;s5;s10;s11;s6s9;s1;s2;s3;s4;s7;s7;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;-1.7321,4.0104,0;-3.4641,4.0104,0;-.866,3.5104,0;-5.1962,3.0104,0;-4.3301,3.5104,0;-2.5981,4.5104,0;1.735,2.0001,0;-6.0622,2.5104,0;-3.8301,2.6444,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-3.7141,4.4434,0;-3.2141,3.5774,0;-.616,3.9434,0;-1.116,3.0774,0;-4.9462,2.5774,0;-5.4462,3.4434,0;-4.5801,3.9434,0;-2.5981,5.0104,0;1.7365,2.5001,0;-6.0622,2.0104,0;-3.3301,2.6444,0;
Duplicates	ChEBI190076_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190076_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190076_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190076_s0_p0.sdf