CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110912_s0_p0 (11814)

Formula C₁₄H₂₂N₂O₃

MW 266.34

InChIKey OHDWNPYRUJZNNO-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 -123.65507

PM7_Total_Energy_ev -3275.44726

PM7_Electronic_Energy_ev -21682.39545

PM7_Dipole_Debye 3.22052

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.132

PM7_LUMO_Energy_ev -0.267

PM7_COSMO_Area_square_ang 321.39

PM7_COSMO_Volue_cubic_ang 343.93

PM7_Electron_Affinity_ev 0.267

PM7_Ionization_Energy_ev 9.132

PM7_Energy_Gap_ev 8.865

PM7_Global_Hardness_ev 4.4325

PM7_Global_Softness_ev 0.22560631697687536

PM7_Chemical_Potential_ev -4.6995

PM7_Electronigativity_ev 4.6995

PM7_Back_Donation_Energy_ev -1.108125

PM7_Electrophilicity_ev 2.4912916243654823

OPENEYE_Name ~{N}-[2-[[(2~{S})-2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]ethyl]-2-methyl-propanamide

SMILES c1cc(cc(c1)O)C(CNCCNC(=O)C(C)C)O

Canonical_SMILES O=C(C(C)C)NCCNC[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)/f/h16H

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)/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:41cCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.3243,-4.5075,0;5.3229,-5.509,0;3.3229,-5.5061,0;3.4605,-3.0063,0;3.4619,-2.0063,0;2.5981,-.505,0;1.7328,-.0038,0;4.3229,-5.5075,0;3.459,-4.0063,0;3.4634,-1.0063,0;5.1911,-4.0088,0;0,3.0104,0;2.2341,.8615,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.3236,-5.009,0;5.3222,-6.009,0;5.8229,-5.5097,0;3.3222,-6.0061,0;3.3236,-5.0061,0;2.8229,-5.5053,0;3.9605,-3.007,0;2.9605,-3.0055,0;2.9619,-2.0055,0;3.9619,-2.007,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;4.3222,-6.0075,0;3.0257,-4.2556,0;3.8968,-.7569,0;-.433,3.2604,0;2.7341,.8608,0;

Duplicates CHEMBL110912_s0_p0;CHEMBL1201978_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110912_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110912_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110912_s0_p0.sdf

Formula	C₁₄H₂₂N₂O₃
MW	266.34
InChIKey	OHDWNPYRUJZNNO-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	-123.65507
PM7_Total_Energy_ev	-3275.44726
PM7_Electronic_Energy_ev	-21682.39545
PM7_Dipole_Debye	3.22052
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.132
PM7_LUMO_Energy_ev	-0.267
PM7_COSMO_Area_square_ang	321.39
PM7_COSMO_Volue_cubic_ang	343.93
PM7_Electron_Affinity_ev	0.267
PM7_Ionization_Energy_ev	9.132
PM7_Energy_Gap_ev	8.865
PM7_Global_Hardness_ev	4.4325
PM7_Global_Softness_ev	0.22560631697687536
PM7_Chemical_Potential_ev	-4.6995
PM7_Electronigativity_ev	4.6995
PM7_Back_Donation_Energy_ev	-1.108125
PM7_Electrophilicity_ev	2.4912916243654823
OPENEYE_Name	~{N}-[2-[[(2~{S})-2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]ethyl]-2-methyl-propanamide
SMILES	c1cc(cc(c1)O)C(CNCCNC(=O)C(C)C)O
Canonical_SMILES	O=C(C(C)C)NCCNC[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)/f/h16H
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)/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:41cCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.3243,-4.5075,0;5.3229,-5.509,0;3.3229,-5.5061,0;3.4605,-3.0063,0;3.4619,-2.0063,0;2.5981,-.505,0;1.7328,-.0038,0;4.3229,-5.5075,0;3.459,-4.0063,0;3.4634,-1.0063,0;5.1911,-4.0088,0;0,3.0104,0;2.2341,.8615,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.3236,-5.009,0;5.3222,-6.009,0;5.8229,-5.5097,0;3.3222,-6.0061,0;3.3236,-5.0061,0;2.8229,-5.5053,0;3.9605,-3.007,0;2.9605,-3.0055,0;2.9619,-2.0055,0;3.9619,-2.007,0;2.8487,-.0724,0;2.3475,-.9377,0;1.4822,-.4364,0;4.3222,-6.0075,0;3.0257,-4.2556,0;3.8968,-.7569,0;-.433,3.2604,0;2.7341,.8608,0;
Duplicates	CHEMBL110912_s0_p0;CHEMBL1201978_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110912_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110912_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110912_s0_p0.sdf