CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI258351_s0_p0 (108701)

Formula C₁₄H₂₂N₂O₃

MW 266.34

InChIKey DURULFYMVIFBIR-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 1.8466

PSA 70.59

MR 75.2452

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.88502

PM7_Total_Energy_ev -3274.95633

PM7_Electronic_Energy_ev -22176.15059

PM7_Dipole_Debye 4.12608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.303

PM7_LUMO_Energy_ev 0.107

PM7_COSMO_Area_square_ang 318.17

PM7_COSMO_Volue_cubic_ang 342.58

PM7_Electron_Affinity_ev -0.107

PM7_Ionization_Energy_ev 8.303

PM7_Energy_Gap_ev 8.41

PM7_Global_Hardness_ev 4.205

PM7_Global_Softness_ev 0.23781212841854935

PM7_Chemical_Potential_ev -4.098

PM7_Electronigativity_ev 4.098

PM7_Back_Donation_Energy_ev -1.05125

PM7_Electrophilicity_ev 1.996861355529132

OPENEYE_Name ~{N}-[4-[(2~{R})-2-hydroxy-3-(isopropylamino)propoxy]phenyl]acetamide

SMILES c1cc(ccc1NC(=O)C)OCC(CNC(C)C)O

Canonical_SMILES O[C@@H](COc1ccc(cc1)NC(=O)C)CNC(C)C

InChI 1/C14H22N2O3/c1-10(2)15-8-13(18)9-19-14-6-4-12(5-7-14)16-11(3)17/h4-7,10,13,15,18H,8-9H2,1-3H3,(H,16,17)/f/h16H

InChI_3D 1S/C14H22N2O3/c1-10(2)15-8-13(18)9-19-14-6-4-12(5-7-14)16-11(3)17/h4-7,10,13,15,18H,8-9H2,1-3H3,(H,16,17)/t13-/m1/s1

AuxInfo 1/1/N:9,10,8,1,2,3,4,11,12,13,7,5,14,6,16,15,17,18,19/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:41cCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;;;;s9s10;s11s12;s5s7;s11s13;d7;s14;s6s12;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-2.25,0;-1.7321,-1.75,0;4.8301,5.3764,0;3.8301,3.6444,0;2.5981,4.5104,0;.866,3.5104,0;4.3301,4.5104,0;1.7321,4.0104,0;0,-1.75,0;3.4641,5.0104,0;-.866,-3.25,0;1.2321,4.8764,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,-2.183,0;-1.4821,-1.317,0;-2.1651,-1.5,0;5.2631,5.1264,0;4.3971,5.6264,0;5.0801,5.8094,0;4.2631,3.3944,0;3.3971,3.8944,0;3.5801,3.2114,0;2.8481,4.0774,0;2.3481,4.9434,0;.616,3.9434,0;1.116,3.0774,0;4.7631,4.2604,0;1.9821,3.5774,0;.433,-2,0;3.4641,5.5104,0;1.4821,5.3094,0;

Duplicates ChEBI258351_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000258250-0000258499/ChEBI258351_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000258250-0000258499/ChEBI258351_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000258250-0000258499/ChEBI258351_s0_p0.sdf

Formula	C₁₄H₂₂N₂O₃
MW	266.34
InChIKey	DURULFYMVIFBIR-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	1.8466
PSA	70.59
MR	75.2452
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.88502
PM7_Total_Energy_ev	-3274.95633
PM7_Electronic_Energy_ev	-22176.15059
PM7_Dipole_Debye	4.12608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.303
PM7_LUMO_Energy_ev	0.107
PM7_COSMO_Area_square_ang	318.17
PM7_COSMO_Volue_cubic_ang	342.58
PM7_Electron_Affinity_ev	-0.107
PM7_Ionization_Energy_ev	8.303
PM7_Energy_Gap_ev	8.41
PM7_Global_Hardness_ev	4.205
PM7_Global_Softness_ev	0.23781212841854935
PM7_Chemical_Potential_ev	-4.098
PM7_Electronigativity_ev	4.098
PM7_Back_Donation_Energy_ev	-1.05125
PM7_Electrophilicity_ev	1.996861355529132
OPENEYE_Name	~{N}-[4-[(2~{R})-2-hydroxy-3-(isopropylamino)propoxy]phenyl]acetamide
SMILES	c1cc(ccc1NC(=O)C)OCC(CNC(C)C)O
Canonical_SMILES	O[C@@H](COc1ccc(cc1)NC(=O)C)CNC(C)C
InChI	1/C14H22N2O3/c1-10(2)15-8-13(18)9-19-14-6-4-12(5-7-14)16-11(3)17/h4-7,10,13,15,18H,8-9H2,1-3H3,(H,16,17)/f/h16H
InChI_3D	1S/C14H22N2O3/c1-10(2)15-8-13(18)9-19-14-6-4-12(5-7-14)16-11(3)17/h4-7,10,13,15,18H,8-9H2,1-3H3,(H,16,17)/t13-/m1/s1
AuxInfo	1/1/N:9,10,8,1,2,3,4,11,12,13,7,5,14,6,16,15,17,18,19/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:41cCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;;;;s9s10;s11s12;s5s7;s11s13;d7;s14;s6s12;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-2.25,0;-1.7321,-1.75,0;4.8301,5.3764,0;3.8301,3.6444,0;2.5981,4.5104,0;.866,3.5104,0;4.3301,4.5104,0;1.7321,4.0104,0;0,-1.75,0;3.4641,5.0104,0;-.866,-3.25,0;1.2321,4.8764,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,-2.183,0;-1.4821,-1.317,0;-2.1651,-1.5,0;5.2631,5.1264,0;4.3971,5.6264,0;5.0801,5.8094,0;4.2631,3.3944,0;3.3971,3.8944,0;3.5801,3.2114,0;2.8481,4.0774,0;2.3481,4.9434,0;.616,3.9434,0;1.116,3.0774,0;4.7631,4.2604,0;1.9821,3.5774,0;.433,-2,0;3.4641,5.5104,0;1.4821,5.3094,0;
Duplicates	ChEBI258351_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000258250-0000258499/ChEBI258351_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000258250-0000258499/ChEBI258351_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000258250-0000258499/ChEBI258351_s0_p0.sdf