CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2904_s0_p0 (902)

Formula C₁₄H₂₂N₂O₃

MW 266.34

InChIKey METKIMKYRPQLGS-YHSKDTNENA-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 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.56

logP 1.5433

PSA 84.58

MR 73.6129

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.16292

PM7_Total_Energy_ev -3275.12823

PM7_Electronic_Energy_ev -22318.58994

PM7_Dipole_Debye 7.19134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.938

PM7_LUMO_Energy_ev -0.007

PM7_COSMO_Area_square_ang 315.58

PM7_COSMO_Volue_cubic_ang 346.18

PM7_Electron_Affinity_ev 0.007

PM7_Ionization_Energy_ev 8.938

PM7_Energy_Gap_ev 8.931

PM7_Global_Hardness_ev 4.4655

PM7_Global_Softness_ev 0.22393908856790953

PM7_Chemical_Potential_ev -4.4725

PM7_Electronigativity_ev 4.4725

PM7_Back_Donation_Energy_ev -1.116375

PM7_Electrophilicity_ev 2.23975548650767

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

SMILES c1cc(ccc1CC(=O)N)OCC(CNC(C)C)O

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

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)/f/h15H2

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)/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:41cCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;4.8301,5.3764,0;3.8301,3.6444,0;0,-1,0;2.5981,4.5104,0;.866,3.5104,0;4.3301,4.5104,0;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;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;.5,-1,0;-.5,-1,0;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;1.299,-2.25,0;.866,-3,0;3.4641,5.5104,0;1.4821,5.3094,0;

Duplicates ChEBI2904_s0_p0;ChEBI31556_p0;ChEBI55352_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2904_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2904_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2904_s0_p0.sdf

Formula	C₁₄H₂₂N₂O₃
MW	266.34
InChIKey	METKIMKYRPQLGS-YHSKDTNENA-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	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.56
logP	1.5433
PSA	84.58
MR	73.6129
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.16292
PM7_Total_Energy_ev	-3275.12823
PM7_Electronic_Energy_ev	-22318.58994
PM7_Dipole_Debye	7.19134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.938
PM7_LUMO_Energy_ev	-0.007
PM7_COSMO_Area_square_ang	315.58
PM7_COSMO_Volue_cubic_ang	346.18
PM7_Electron_Affinity_ev	0.007
PM7_Ionization_Energy_ev	8.938
PM7_Energy_Gap_ev	8.931
PM7_Global_Hardness_ev	4.4655
PM7_Global_Softness_ev	0.22393908856790953
PM7_Chemical_Potential_ev	-4.4725
PM7_Electronigativity_ev	4.4725
PM7_Back_Donation_Energy_ev	-1.116375
PM7_Electrophilicity_ev	2.23975548650767
OPENEYE_Name	2-[4-[(2~{R})-2-hydroxy-3-(isopropylamino)propoxy]phenyl]acetamide
SMILES	c1cc(ccc1CC(=O)N)OCC(CNC(C)C)O
Canonical_SMILES	O[C@@H](COc1ccc(cc1)CC(=O)N)CNC(C)C
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)/f/h15H2
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)/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:41cCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;4.8301,5.3764,0;3.8301,3.6444,0;0,-1,0;2.5981,4.5104,0;.866,3.5104,0;4.3301,4.5104,0;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;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;.5,-1,0;-.5,-1,0;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;1.299,-2.25,0;.866,-3,0;3.4641,5.5104,0;1.4821,5.3094,0;
Duplicates	ChEBI2904_s0_p0;ChEBI31556_p0;ChEBI55352_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2904_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2904_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2904_s0_p0.sdf