CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109667_s0_p0 (10402)

Formula C₁₄H₂₂N₂O₃

MW 266.34

InChIKey QEAHAMUGWVKCTI-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 41

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 0.02

logP 1.5692

PSA 81.59

MR 74.0452

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.19851

PM7_Total_Energy_ev -3275.44957

PM7_Electronic_Energy_ev -21519.612

PM7_Dipole_Debye 4.5421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.119

PM7_LUMO_Energy_ev 0.015

PM7_COSMO_Area_square_ang 323.18

PM7_COSMO_Volue_cubic_ang 342.32

PM7_Electron_Affinity_ev -0.015

PM7_Ionization_Energy_ev 9.119

PM7_Energy_Gap_ev 9.134

PM7_Global_Hardness_ev 4.567

PM7_Global_Softness_ev 0.21896211955331726

PM7_Chemical_Potential_ev -4.552

PM7_Electronigativity_ev 4.552

PM7_Back_Donation_Energy_ev -1.14175

PM7_Electrophilicity_ev 2.26852463323845

OPENEYE_Name ~{N}-[2-[[(2~{S})-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]ethyl]-2-methyl-propanamide

SMILES c1cc(ccc1C(CNCCNC(=O)C(C)C)O)O

Canonical_SMILES O[C@@H](c1ccc(cc1)O)CNCCNC(=O)C(C)C

InChI 1/C14H22N2O3/c1-10(2)14(19)16-8-7-15-9-13(18)11-3-5-12(17)6-4-11/h3-6,10,13,15,17-18H,7-9H2,1-2H3,(H,16,19)/f/h16H

InChI_3D 1S/C14H22N2O3/c1-10(2)14(19)16-8-7-15-9-13(18)11-3-5-12(17)6-4-11/h3-6,10,13,15,17-18H,7-9H2,1-2H3,(H,16,19)/t13-/m1/s1

AuxInfo 1/1/N:8,9,1,2,3,4,11,10,12,14,5,6,13,7,16,15,18,19,17/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:41cCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s10;;s5s12;s7s8s9;s7s10;s11s12;d7;s6;s13;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.134,-5.2321,0;-2.5,-5.5981,0;-.7679,-6.5981,0;.366,-4.366,0;.866,-3.5,0;0,-2,0;0,-1,0;-1.634,-6.0981,0;-.134,-5.2321,0;0,-3,0;-1.634,-4.366,0;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;-2.25,-5.1651,0;-2.75,-6.0311,0;-2.933,-5.3481,0;-1.0179,-7.0311,0;-.5179,-6.1651,0;-.3349,-6.8481,0;-.067,-4.116,0;.799,-4.616,0;1.116,-3.067,0;1.299,-3.75,0;-.5,-2,0;.5,-2,0;.5,-1,0;-1.884,-6.5311,0;.116,-5.6651,0;-.433,-3.25,0;-.433,3.2604,0;-1.25,-1.433,0;

Duplicates CHEMBL109667_s0_p0;CHEMBL1201990_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109667_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109667_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109667_s0_p0.sdf

Formula	C₁₄H₂₂N₂O₃
MW	266.34
InChIKey	QEAHAMUGWVKCTI-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	41
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	0.02
logP	1.5692
PSA	81.59
MR	74.0452
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.19851
PM7_Total_Energy_ev	-3275.44957
PM7_Electronic_Energy_ev	-21519.612
PM7_Dipole_Debye	4.5421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.119
PM7_LUMO_Energy_ev	0.015
PM7_COSMO_Area_square_ang	323.18
PM7_COSMO_Volue_cubic_ang	342.32
PM7_Electron_Affinity_ev	-0.015
PM7_Ionization_Energy_ev	9.119
PM7_Energy_Gap_ev	9.134
PM7_Global_Hardness_ev	4.567
PM7_Global_Softness_ev	0.21896211955331726
PM7_Chemical_Potential_ev	-4.552
PM7_Electronigativity_ev	4.552
PM7_Back_Donation_Energy_ev	-1.14175
PM7_Electrophilicity_ev	2.26852463323845
OPENEYE_Name	~{N}-[2-[[(2~{S})-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]ethyl]-2-methyl-propanamide
SMILES	c1cc(ccc1C(CNCCNC(=O)C(C)C)O)O
Canonical_SMILES	O[C@@H](c1ccc(cc1)O)CNCCNC(=O)C(C)C
InChI	1/C14H22N2O3/c1-10(2)14(19)16-8-7-15-9-13(18)11-3-5-12(17)6-4-11/h3-6,10,13,15,17-18H,7-9H2,1-2H3,(H,16,19)/f/h16H
InChI_3D	1S/C14H22N2O3/c1-10(2)14(19)16-8-7-15-9-13(18)11-3-5-12(17)6-4-11/h3-6,10,13,15,17-18H,7-9H2,1-2H3,(H,16,19)/t13-/m1/s1
AuxInfo	1/1/N:8,9,1,2,3,4,11,10,12,14,5,6,13,7,16,15,18,19,17/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:41cCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s10;;s5s12;s7s8s9;s7s10;s11s12;d7;s6;s13;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.134,-5.2321,0;-2.5,-5.5981,0;-.7679,-6.5981,0;.366,-4.366,0;.866,-3.5,0;0,-2,0;0,-1,0;-1.634,-6.0981,0;-.134,-5.2321,0;0,-3,0;-1.634,-4.366,0;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;-2.25,-5.1651,0;-2.75,-6.0311,0;-2.933,-5.3481,0;-1.0179,-7.0311,0;-.5179,-6.1651,0;-.3349,-6.8481,0;-.067,-4.116,0;.799,-4.616,0;1.116,-3.067,0;1.299,-3.75,0;-.5,-2,0;.5,-2,0;.5,-1,0;-1.884,-6.5311,0;.116,-5.6651,0;-.433,-3.25,0;-.433,3.2604,0;-1.25,-1.433,0;
Duplicates	CHEMBL109667_s0_p0;CHEMBL1201990_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109667_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109667_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109667_s0_p0.sdf