CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2379_s0_p7 (573)

Formula C₁₈H₂₉N₂O₄

MW 337.44

InChIKey GOEMGAFJFRBGGG-VTSYZTGCNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 53

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 1.4123

PSA 92.24

MR 96.3114

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.803

PM7_Total_Energy_ev -4150.88492

PM7_Electronic_Energy_ev -33165.04616

PM7_Dipole_Debye 9.50431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.638

PM7_LUMO_Energy_ev -3.787

PM7_COSMO_Area_square_ang 379.42

PM7_COSMO_Volue_cubic_ang 435.49

PM7_Electron_Affinity_ev 3.787

PM7_Ionization_Energy_ev 11.638

PM7_Energy_Gap_ev 7.851

PM7_Global_Hardness_ev 3.9255

PM7_Global_Softness_ev 0.25474461851993374

PM7_Chemical_Potential_ev -7.7125

PM7_Electronigativity_ev 7.7125

PM7_Back_Donation_Energy_ev -0.981375

PM7_Electrophilicity_ev 7.576443287479302

OPENEYE_Name [(2~{R})-3-[2-acetyl-4-(butanoylamino)phenoxy]-2-hydroxy-propyl]-isopropyl-ammonium

SMILES c1cc(c(cc1NC(=O)CCC)C(=O)C)OCC(C[NH2+]C(C)C)O

Canonical_SMILES CCCC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](C[NH2+]C(C)C)O

InChI 1/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)/p+1/fC18H29N2O4/h19-20H/q+1

InChI_3D 1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)/p+1/t15-/m1/s1

AuxInfo 1/1/N:10,11,12,9,14,13,1,2,3,15,16,17,7,5,18,4,6,8,20,19,21,23,22,24/E:(2,3)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;s7;;;;s8;s10s13;;;s11s12;s15s16;s5s8;s15s17;d7;d8;s18;s6s16;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s23;s20;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;2.3856,2.3732,0;.866,-1.5,0;2.3886,3.3732,0;.866,-4.5,0;-4.8301,4.6444,0;-3.8301,6.3764,0;.866,-2.5,0;.866,-3.5,0;-2.5981,4.5104,0;-.866,3.5104,0;-4.3301,5.5104,0;-1.7321,4.0104,0;0,-1,0;-3.4641,5.0104,0;3.2502,1.8707,0;1.7321,-1,0;-1.2321,4.8764,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;1.366,-4.5,0;.366,-4.5,0;.866,-5,0;-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;1.366,-2.5,0;.366,-2.5,0;1.366,-3.5,0;.366,-3.5,0;-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;-.433,-1.25,0;-3.2141,5.4434,0;-1.4821,5.3094,0;-3.7141,4.5774,0;

Duplicates ChEBI2379_s0_p7;ChEBI2380_m1_s0_p7;ChEBI62101_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2379_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2379_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2379_s0_p7.sdf

Formula	C₁₈H₂₉N₂O₄
MW	337.44
InChIKey	GOEMGAFJFRBGGG-VTSYZTGCNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	53
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	1.4123
PSA	92.24
MR	96.3114
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.803
PM7_Total_Energy_ev	-4150.88492
PM7_Electronic_Energy_ev	-33165.04616
PM7_Dipole_Debye	9.50431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.638
PM7_LUMO_Energy_ev	-3.787
PM7_COSMO_Area_square_ang	379.42
PM7_COSMO_Volue_cubic_ang	435.49
PM7_Electron_Affinity_ev	3.787
PM7_Ionization_Energy_ev	11.638
PM7_Energy_Gap_ev	7.851
PM7_Global_Hardness_ev	3.9255
PM7_Global_Softness_ev	0.25474461851993374
PM7_Chemical_Potential_ev	-7.7125
PM7_Electronigativity_ev	7.7125
PM7_Back_Donation_Energy_ev	-0.981375
PM7_Electrophilicity_ev	7.576443287479302
OPENEYE_Name	[(2~{R})-3-[2-acetyl-4-(butanoylamino)phenoxy]-2-hydroxy-propyl]-isopropyl-ammonium
SMILES	c1cc(c(cc1NC(=O)CCC)C(=O)C)OCC(C[NH2+]C(C)C)O
Canonical_SMILES	CCCC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](C[NH2+]C(C)C)O
InChI	1/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)/p+1/fC18H29N2O4/h19-20H/q+1
InChI_3D	1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)/p+1/t15-/m1/s1
AuxInfo	1/1/N:10,11,12,9,14,13,1,2,3,15,16,17,7,5,18,4,6,8,20,19,21,23,22,24/E:(2,3)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;s7;;;;s8;s10s13;;;s11s12;s15s16;s5s8;s15s17;d7;d8;s18;s6s16;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s23;s20;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;2.3856,2.3732,0;.866,-1.5,0;2.3886,3.3732,0;.866,-4.5,0;-4.8301,4.6444,0;-3.8301,6.3764,0;.866,-2.5,0;.866,-3.5,0;-2.5981,4.5104,0;-.866,3.5104,0;-4.3301,5.5104,0;-1.7321,4.0104,0;0,-1,0;-3.4641,5.0104,0;3.2502,1.8707,0;1.7321,-1,0;-1.2321,4.8764,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;1.366,-4.5,0;.366,-4.5,0;.866,-5,0;-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;1.366,-2.5,0;.366,-2.5,0;1.366,-3.5,0;.366,-3.5,0;-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;-.433,-1.25,0;-3.2141,5.4434,0;-1.4821,5.3094,0;-3.7141,4.5774,0;
Duplicates	ChEBI2379_s0_p7;ChEBI2380_m1_s0_p7;ChEBI62101_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2379_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2379_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2379_s0_p7.sdf