CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109667_s0_p7 (10403)

Formula C₁₄H₂₃N₂O₃

MW 267.35

InChIKey QEAHAMUGWVKCTI-PMFOFUAINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 42

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 0.02

logP 0.1521

PSA 86.17

MR 75.3029

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.24006

PM7_Total_Energy_ev -3283.14146

PM7_Electronic_Energy_ev -22753.63444

PM7_Dipole_Debye 8.84427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.936

PM7_LUMO_Energy_ev -3.07

PM7_COSMO_Area_square_ang 316.1

PM7_COSMO_Volue_cubic_ang 342.06

PM7_Electron_Affinity_ev 3.07

PM7_Ionization_Energy_ev 11.936

PM7_Energy_Gap_ev 8.866

PM7_Global_Hardness_ev 4.433

PM7_Global_Softness_ev 0.22558087074216107

PM7_Chemical_Potential_ev -7.503

PM7_Electronigativity_ev 7.503

PM7_Back_Donation_Energy_ev -1.10825

PM7_Electrophilicity_ev 6.349538574328897

OPENEYE_Name [(2~{S})-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-[2-(2-methylpropanoylamino)ethyl]ammonium

SMILES c1cc(ccc1C(C[NH2+]CCNC(=O)C(C)C)O)O

Canonical_SMILES O[C@@H](c1ccc(cc1)O)C[NH2+]CCNC(=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)/p+1/fC14H23N2O3/h15-16H/q+1

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)/p+1/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:42cCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHH/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;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2.5,-3.134,0;3.5,-2.134,0;3.5,-4.134,0;1,-4,0;0,-4,0;0,-2,0;0,-1,0;3.5,-3.134,0;2,-4,0;0,-3,0;2,-2.2679,0;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;3,-2.134,0;4,-2.134,0;3.5,-1.634,0;4,-4.134,0;3,-4.134,0;3.5,-4.634,0;1,-3.5,0;1,-4.5,0;-.5,-4,0;0,-4.5,0;.5,-2,0;-.5,-2,0;-.5,-1,0;4,-3.134,0;2.25,-4.433,0;-.5,-3,0;-.433,3.2604,0;1.25,-1.433,0;.5,-3,0;

Duplicates CHEMBL109667_s0_p7;CHEMBL1201990_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109667_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109667_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109667_s0_p7.sdf

Formula	C₁₄H₂₃N₂O₃
MW	267.35
InChIKey	QEAHAMUGWVKCTI-PMFOFUAINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	42
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	0.02
logP	0.1521
PSA	86.17
MR	75.3029
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.24006
PM7_Total_Energy_ev	-3283.14146
PM7_Electronic_Energy_ev	-22753.63444
PM7_Dipole_Debye	8.84427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.936
PM7_LUMO_Energy_ev	-3.07
PM7_COSMO_Area_square_ang	316.1
PM7_COSMO_Volue_cubic_ang	342.06
PM7_Electron_Affinity_ev	3.07
PM7_Ionization_Energy_ev	11.936
PM7_Energy_Gap_ev	8.866
PM7_Global_Hardness_ev	4.433
PM7_Global_Softness_ev	0.22558087074216107
PM7_Chemical_Potential_ev	-7.503
PM7_Electronigativity_ev	7.503
PM7_Back_Donation_Energy_ev	-1.10825
PM7_Electrophilicity_ev	6.349538574328897
OPENEYE_Name	[(2~{S})-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-[2-(2-methylpropanoylamino)ethyl]ammonium
SMILES	c1cc(ccc1C(C[NH2+]CCNC(=O)C(C)C)O)O
Canonical_SMILES	O[C@@H](c1ccc(cc1)O)C[NH2+]CCNC(=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)/p+1/fC14H23N2O3/h15-16H/q+1
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)/p+1/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:42cCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHH/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;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;2.5,-3.134,0;3.5,-2.134,0;3.5,-4.134,0;1,-4,0;0,-4,0;0,-2,0;0,-1,0;3.5,-3.134,0;2,-4,0;0,-3,0;2,-2.2679,0;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;3,-2.134,0;4,-2.134,0;3.5,-1.634,0;4,-4.134,0;3,-4.134,0;3.5,-4.634,0;1,-3.5,0;1,-4.5,0;-.5,-4,0;0,-4.5,0;.5,-2,0;-.5,-2,0;-.5,-1,0;4,-3.134,0;2.25,-4.433,0;-.5,-3,0;-.433,3.2604,0;1.25,-1.433,0;.5,-3,0;
Duplicates	CHEMBL109667_s0_p7;CHEMBL1201990_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109667_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109667_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109667_s0_p7.sdf