CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190076_s0_p7 (104175)

Formula C₁₁H₁₈NO₄

MW 228.27

InChIKey AGYRJCUIRUOCTL-VNXMCDCYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.87

logP -1.3124

PSA 86.53

MR 60.568

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.4135

PM7_Total_Energy_ev -2954.681

PM7_Electronic_Energy_ev -19057.87024

PM7_Dipole_Debye 6.04781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.288

PM7_LUMO_Energy_ev -3.456

PM7_COSMO_Area_square_ang 254.31

PM7_COSMO_Volue_cubic_ang 277.45

PM7_Electron_Affinity_ev 3.456

PM7_Ionization_Energy_ev 12.288

PM7_Energy_Gap_ev 8.832

PM7_Global_Hardness_ev 4.416

PM7_Global_Softness_ev 0.22644927536231885

PM7_Chemical_Potential_ev -7.872

PM7_Electronigativity_ev 7.872

PM7_Back_Donation_Energy_ev -1.104

PM7_Electrophilicity_ev 7.016347826086957

OPENEYE_Name [(2~{R})-2,3-dihydroxypropyl]-[2-(2-hydroxyphenoxy)ethyl]ammonium

SMILES c1ccc(c(c1)O)OCC[NH2+]CC(CO)O

Canonical_SMILES OC[C@@H](C[NH2+]CCOc1ccccc1O)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/p+1/fC11H18NO4/h12H/q+1

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/p+1/t9-/m1/s1

AuxInfo 1/1/N:1,2,3,4,7,9,8,10,11,5,6,12,14,15,13,16/F:m/rA:34cCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHH/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;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;-.866,3.5104,0;-5.1962,6.0104,0;-4.3301,5.5104,0;-2.5981,4.5104,0;1.735,2.0001,0;-6.0622,6.5104,0;-4.8301,4.6444,0;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;-3.2141,5.4434,0;-3.7141,4.5774,0;-.616,3.9434,0;-1.116,3.0774,0;-5.4462,5.5774,0;-4.9462,6.4434,0;-4.0801,5.9434,0;-2.8481,4.0774,0;1.7365,2.5001,0;-6.4952,6.2604,0;-4.5801,4.2114,0;-2.3481,4.9434,0;

Duplicates ChEBI190076_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190076_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190076_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190076_s0_p7.sdf

Formula	C₁₁H₁₈NO₄
MW	228.27
InChIKey	AGYRJCUIRUOCTL-VNXMCDCYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.87
logP	-1.3124
PSA	86.53
MR	60.568
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.4135
PM7_Total_Energy_ev	-2954.681
PM7_Electronic_Energy_ev	-19057.87024
PM7_Dipole_Debye	6.04781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.288
PM7_LUMO_Energy_ev	-3.456
PM7_COSMO_Area_square_ang	254.31
PM7_COSMO_Volue_cubic_ang	277.45
PM7_Electron_Affinity_ev	3.456
PM7_Ionization_Energy_ev	12.288
PM7_Energy_Gap_ev	8.832
PM7_Global_Hardness_ev	4.416
PM7_Global_Softness_ev	0.22644927536231885
PM7_Chemical_Potential_ev	-7.872
PM7_Electronigativity_ev	7.872
PM7_Back_Donation_Energy_ev	-1.104
PM7_Electrophilicity_ev	7.016347826086957
OPENEYE_Name	[(2~{R})-2,3-dihydroxypropyl]-[2-(2-hydroxyphenoxy)ethyl]ammonium
SMILES	c1ccc(c(c1)O)OCC[NH2+]CC(CO)O
Canonical_SMILES	OC[C@@H](C[NH2+]CCOc1ccccc1O)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/p+1/fC11H18NO4/h12H/q+1
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/p+1/t9-/m1/s1
AuxInfo	1/1/N:1,2,3,4,7,9,8,10,11,5,6,12,14,15,13,16/F:m/rA:34cCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHH/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;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;-.866,3.5104,0;-5.1962,6.0104,0;-4.3301,5.5104,0;-2.5981,4.5104,0;1.735,2.0001,0;-6.0622,6.5104,0;-4.8301,4.6444,0;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;-3.2141,5.4434,0;-3.7141,4.5774,0;-.616,3.9434,0;-1.116,3.0774,0;-5.4462,5.5774,0;-4.9462,6.4434,0;-4.0801,5.9434,0;-2.8481,4.0774,0;1.7365,2.5001,0;-6.4952,6.2604,0;-4.5801,4.2114,0;-2.3481,4.9434,0;
Duplicates	ChEBI190076_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190076_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190076_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190076_s0_p7.sdf