CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2904_s0_p7 (903)

Formula C₁₄H₂₃N₂O₃

MW 267.35

InChIKey METKIMKYRPQLGS-AKHOPJOGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.56

logP 0.1262

PSA 89.16

MR 74.8706

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.00742

PM7_Total_Energy_ev -3282.65737

PM7_Electronic_Energy_ev -24312.19214

PM7_Dipole_Debye 5.88537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.226

PM7_LUMO_Energy_ev -3.432

PM7_COSMO_Area_square_ang 284.83

PM7_COSMO_Volue_cubic_ang 344.97

PM7_Electron_Affinity_ev 3.432

PM7_Ionization_Energy_ev 12.226

PM7_Energy_Gap_ev 8.794

PM7_Global_Hardness_ev 4.397

PM7_Global_Softness_ev 0.22742779167614283

PM7_Chemical_Potential_ev -7.829

PM7_Electronigativity_ev 7.829

PM7_Back_Donation_Energy_ev -1.09925

PM7_Electrophilicity_ev 6.969893222651808

OPENEYE_Name [(2~{R})-3-[4-(2-amino-2-oxo-ethyl)phenoxy]-2-hydroxy-propyl]-isopropyl-ammonium

SMILES c1cc(ccc1CC(=O)N)OCC(C[NH2+]C(C)C)O

Canonical_SMILES O[C@H](C[NH2+]C(C)C)COc1ccc(cc1)CC(=O)N

InChI 1/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/p+1/fC14H23N2O3/h16H,15H2/q+1

InChI_3D 1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/p+1/t12-/m1/s1

AuxInfo 1/1/N:8,9,1,2,3,4,10,11,12,13,5,14,6,7,15,16,18,17,19/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:42cCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5s7;;;s8s9;s11s12;s7;s11s13;d7;s14;s6s12;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s18;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;-4.8301,4.6444,0;-3.8301,6.3764,0;0,-1,0;-2.5981,4.5104,0;-.866,3.5104,0;-4.3301,5.5104,0;-1.7321,4.0104,0;.866,-2.5,0;-3.4641,5.0104,0;-.866,-2.5,0;-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;-4.3971,4.3944,0;-5.2631,4.8944,0;-5.0801,4.2114,0;-3.3971,6.1264,0;-4.2631,6.6264,0;-3.5801,6.8094,0;.5,-1,0;-.5,-1,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-.616,3.9434,0;-1.116,3.0774,0;-4.7631,5.7604,0;-1.9821,3.5774,0;1.299,-2.25,0;.866,-3,0;-3.2141,5.4434,0;-1.4821,5.3094,0;-3.7141,4.5774,0;

Duplicates ChEBI2904_s0_p7;ChEBI31556_p7;ChEBI55352_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2904_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2904_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2904_s0_p7.sdf

Formula	C₁₄H₂₃N₂O₃
MW	267.35
InChIKey	METKIMKYRPQLGS-AKHOPJOGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.56
logP	0.1262
PSA	89.16
MR	74.8706
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.00742
PM7_Total_Energy_ev	-3282.65737
PM7_Electronic_Energy_ev	-24312.19214
PM7_Dipole_Debye	5.88537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.226
PM7_LUMO_Energy_ev	-3.432
PM7_COSMO_Area_square_ang	284.83
PM7_COSMO_Volue_cubic_ang	344.97
PM7_Electron_Affinity_ev	3.432
PM7_Ionization_Energy_ev	12.226
PM7_Energy_Gap_ev	8.794
PM7_Global_Hardness_ev	4.397
PM7_Global_Softness_ev	0.22742779167614283
PM7_Chemical_Potential_ev	-7.829
PM7_Electronigativity_ev	7.829
PM7_Back_Donation_Energy_ev	-1.09925
PM7_Electrophilicity_ev	6.969893222651808
OPENEYE_Name	[(2~{R})-3-[4-(2-amino-2-oxo-ethyl)phenoxy]-2-hydroxy-propyl]-isopropyl-ammonium
SMILES	c1cc(ccc1CC(=O)N)OCC(C[NH2+]C(C)C)O
Canonical_SMILES	O[C@H](C[NH2+]C(C)C)COc1ccc(cc1)CC(=O)N
InChI	1/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/p+1/fC14H23N2O3/h16H,15H2/q+1
InChI_3D	1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/p+1/t12-/m1/s1
AuxInfo	1/1/N:8,9,1,2,3,4,10,11,12,13,5,14,6,7,15,16,18,17,19/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:42cCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5s7;;;s8s9;s11s12;s7;s11s13;d7;s14;s6s12;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s18;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;-4.8301,4.6444,0;-3.8301,6.3764,0;0,-1,0;-2.5981,4.5104,0;-.866,3.5104,0;-4.3301,5.5104,0;-1.7321,4.0104,0;.866,-2.5,0;-3.4641,5.0104,0;-.866,-2.5,0;-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;-4.3971,4.3944,0;-5.2631,4.8944,0;-5.0801,4.2114,0;-3.3971,6.1264,0;-4.2631,6.6264,0;-3.5801,6.8094,0;.5,-1,0;-.5,-1,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-.616,3.9434,0;-1.116,3.0774,0;-4.7631,5.7604,0;-1.9821,3.5774,0;1.299,-2.25,0;.866,-3,0;-3.2141,5.4434,0;-1.4821,5.3094,0;-3.7141,4.5774,0;
Duplicates	ChEBI2904_s0_p7;ChEBI31556_p7;ChEBI55352_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2904_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2904_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2904_s0_p7.sdf