CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110912_s0_p7 (11815)

Formula C₁₄H₂₃N₂O₃

MW 267.35

InChIKey OHDWNPYRUJZNNO-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 5.93179

PM7_Total_Energy_ev -3282.99774

PM7_Electronic_Energy_ev -23137.42096

PM7_Dipole_Debye 9.99254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.904

PM7_LUMO_Energy_ev -3.235

PM7_COSMO_Area_square_ang 313.99

PM7_COSMO_Volue_cubic_ang 343.42

PM7_Electron_Affinity_ev 3.235

PM7_Ionization_Energy_ev 11.904

PM7_Energy_Gap_ev 8.669

PM7_Global_Hardness_ev 4.3345

PM7_Global_Softness_ev 0.23070711731456917

PM7_Chemical_Potential_ev -7.5695

PM7_Electronigativity_ev 7.5695

PM7_Back_Donation_Energy_ev -1.083625

PM7_Electrophilicity_ev 6.609450945899181

OPENEYE_Name [(2~{S})-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-[2-(2-methylpropanoylamino)ethyl]ammonium

SMILES c1cc(cc(c1)O)C(C[NH2+]CCNC(=O)C(C)C)O

Canonical_SMILES O=C(C(C)C)NCC[NH2+]C[C@H](c1cccc(c1)O)O

InChI 1/C14H22N2O3/c1-10(2)14(19)16-7-6-15-9-13(18)11-4-3-5-12(17)8-11/h3-5,8,10,13,15,17-18H,6-7,9H2,1-2H3,(H,16,19)/p+1/fC14H23N2O3/h15-16H/q+1

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

AuxInfo 1/1/N:8,9,1,2,3,11,10,4,12,14,5,6,13,7,16,15,18,19,17/E:(1,2)/F:m/E:m/rA:42cCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;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;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;6.0578,-3.51,0;7.4244,-3.146,0;6.4219,-4.8766,0;5.194,-2.0088,0;4.3287,-1.5075,0;2.5981,-.505,0;1.7328,-.0038,0;6.9231,-4.0113,0;6.0593,-2.51,0;3.4634,-1.0063,0;5.1911,-4.0088,0;0,3.0104,0;1.2315,-.8691,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.9918,-2.8954,0;7.857,-3.3966,0;7.675,-2.7133,0;6.8545,-5.1272,0;5.9892,-4.626,0;6.1713,-5.3092,0;4.9434,-2.4414,0;5.4446,-1.5761,0;4.5793,-1.0749,0;4.0781,-1.9402,0;2.3475,-.9377,0;2.8487,-.0724,0;1.9834,.4289,0;7.3558,-4.2619,0;6.4927,-2.2607,0;3.714,-.5736,0;-.433,3.2604,0;1.4809,-1.3024,0;3.2128,-1.4389,0;

Duplicates CHEMBL110912_s0_p7;CHEMBL1201978_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110912_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110912_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110912_s0_p7.sdf

Formula	C₁₄H₂₃N₂O₃
MW	267.35
InChIKey	OHDWNPYRUJZNNO-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	5.93179
PM7_Total_Energy_ev	-3282.99774
PM7_Electronic_Energy_ev	-23137.42096
PM7_Dipole_Debye	9.99254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.904
PM7_LUMO_Energy_ev	-3.235
PM7_COSMO_Area_square_ang	313.99
PM7_COSMO_Volue_cubic_ang	343.42
PM7_Electron_Affinity_ev	3.235
PM7_Ionization_Energy_ev	11.904
PM7_Energy_Gap_ev	8.669
PM7_Global_Hardness_ev	4.3345
PM7_Global_Softness_ev	0.23070711731456917
PM7_Chemical_Potential_ev	-7.5695
PM7_Electronigativity_ev	7.5695
PM7_Back_Donation_Energy_ev	-1.083625
PM7_Electrophilicity_ev	6.609450945899181
OPENEYE_Name	[(2~{S})-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-[2-(2-methylpropanoylamino)ethyl]ammonium
SMILES	c1cc(cc(c1)O)C(C[NH2+]CCNC(=O)C(C)C)O
Canonical_SMILES	O=C(C(C)C)NCC[NH2+]C[C@H](c1cccc(c1)O)O
InChI	1/C14H22N2O3/c1-10(2)14(19)16-7-6-15-9-13(18)11-4-3-5-12(17)8-11/h3-5,8,10,13,15,17-18H,6-7,9H2,1-2H3,(H,16,19)/p+1/fC14H23N2O3/h15-16H/q+1
InChI_3D	1S/C14H22N2O3/c1-10(2)14(19)16-7-6-15-9-13(18)11-4-3-5-12(17)8-11/h3-5,8,10,13,15,17-18H,6-7,9H2,1-2H3,(H,16,19)/p+1/t13-/m1/s1
AuxInfo	1/1/N:8,9,1,2,3,11,10,4,12,14,5,6,13,7,16,15,18,19,17/E:(1,2)/F:m/E:m/rA:42cCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;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;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;6.0578,-3.51,0;7.4244,-3.146,0;6.4219,-4.8766,0;5.194,-2.0088,0;4.3287,-1.5075,0;2.5981,-.505,0;1.7328,-.0038,0;6.9231,-4.0113,0;6.0593,-2.51,0;3.4634,-1.0063,0;5.1911,-4.0088,0;0,3.0104,0;1.2315,-.8691,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.9918,-2.8954,0;7.857,-3.3966,0;7.675,-2.7133,0;6.8545,-5.1272,0;5.9892,-4.626,0;6.1713,-5.3092,0;4.9434,-2.4414,0;5.4446,-1.5761,0;4.5793,-1.0749,0;4.0781,-1.9402,0;2.3475,-.9377,0;2.8487,-.0724,0;1.9834,.4289,0;7.3558,-4.2619,0;6.4927,-2.2607,0;3.714,-.5736,0;-.433,3.2604,0;1.4809,-1.3024,0;3.2128,-1.4389,0;
Duplicates	CHEMBL110912_s0_p7;CHEMBL1201978_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110912_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110912_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110912_s0_p7.sdf