CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111305_s0_p7 (12302)

Formula C₁₅H₂₅N₂O₅

MW 313.37

InChIKey PQOTUJTVLACWIH-IDXVSLEWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.95

logP -0.436

PSA 115.63

MR 83.6589

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.49261

PM7_Total_Energy_ev -4023.2416

PM7_Electronic_Energy_ev -31336.34913

PM7_Dipole_Debye 10.56635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.661

PM7_LUMO_Energy_ev -3.321

PM7_COSMO_Area_square_ang 316.97

PM7_COSMO_Volue_cubic_ang 397.78

PM7_Electron_Affinity_ev 3.321

PM7_Ionization_Energy_ev 11.661

PM7_Energy_Gap_ev 8.34

PM7_Global_Hardness_ev 4.17

PM7_Global_Softness_ev 0.23980815347721823

PM7_Chemical_Potential_ev -7.491

PM7_Electronigativity_ev 7.491

PM7_Back_Donation_Energy_ev -1.0425

PM7_Electrophilicity_ev 6.728426978417266

OPENEYE_Name [(2~{R})-3-(3,5-dihydroxyphenoxy)-2-hydroxy-propyl]-[2-(2-methylpropanoylamino)ethyl]ammonium

SMILES c1c(cc(cc1O)OCC(C[NH2+]CCNC(=O)C(C)C)O)O

Canonical_SMILES O[C@@H](COc1cc(O)cc(c1)O)C[NH2+]CCNC(=O)C(C)C

InChI 1/C15H24N2O5/c1-10(2)15(21)17-4-3-16-8-13(20)9-22-14-6-11(18)5-12(19)7-14/h5-7,10,13,16,18-20H,3-4,8-9H2,1-2H3,(H,17,21)/p+1/fC15H25N2O5/h16-17H/q+1

InChI_3D 1S/C15H24N2O5/c1-10(2)15(21)17-4-3-16-8-13(20)9-22-14-6-11(18)5-12(19)7-14/h5-7,10,13,16,18-20H,3-4,8-9H2,1-2H3,(H,17,21)/p+1/t13-/m1/s1

AuxInfo 1/1/N:8,9,11,10,1,2,3,12,13,14,4,5,15,6,7,17,16,19,20,21,18,22/E:(1,2)(6,7)(11,12)(18,19)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;s10;;;s7s8s9;s12s13;s7s10;s11s12;d7;s4;s5;s15;s6s13;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s20;s21;s17;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-6.9282,6.0104,0;-8.2942,5.6444,0;-7.2942,7.3764,0;-5.1962,6.0104,0;-4.3301,5.5104,0;-2.5981,4.5104,0;-.866,3.5104,0;-7.7942,6.5104,0;-1.7321,4.0104,0;-6.0622,6.5104,0;-3.4641,5.0104,0;-6.9282,5.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.2321,4.8764,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.8612,5.3944,0;-8.7272,5.8944,0;-8.5442,5.2114,0;-7.7272,7.6264,0;-6.8612,7.1264,0;-7.0442,7.8094,0;-5.4462,5.5774,0;-4.9462,6.4434,0;-4.0801,5.9434,0;-4.5801,5.0774,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-8.2272,6.7604,0;-1.9821,3.5774,0;-6.0622,7.0104,0;-3.2141,5.4434,0;-1.7321,-.5038,0;2.1662,.2456,0;-1.4821,5.3094,0;-3.7141,4.5774,0;

Duplicates CHEMBL111305_s0_p7;CHEMBL1201977_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111305_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111305_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111305_s0_p7.sdf

Formula	C₁₅H₂₅N₂O₅
MW	313.37
InChIKey	PQOTUJTVLACWIH-IDXVSLEWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.95
logP	-0.436
PSA	115.63
MR	83.6589
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.49261
PM7_Total_Energy_ev	-4023.2416
PM7_Electronic_Energy_ev	-31336.34913
PM7_Dipole_Debye	10.56635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.661
PM7_LUMO_Energy_ev	-3.321
PM7_COSMO_Area_square_ang	316.97
PM7_COSMO_Volue_cubic_ang	397.78
PM7_Electron_Affinity_ev	3.321
PM7_Ionization_Energy_ev	11.661
PM7_Energy_Gap_ev	8.34
PM7_Global_Hardness_ev	4.17
PM7_Global_Softness_ev	0.23980815347721823
PM7_Chemical_Potential_ev	-7.491
PM7_Electronigativity_ev	7.491
PM7_Back_Donation_Energy_ev	-1.0425
PM7_Electrophilicity_ev	6.728426978417266
OPENEYE_Name	[(2~{R})-3-(3,5-dihydroxyphenoxy)-2-hydroxy-propyl]-[2-(2-methylpropanoylamino)ethyl]ammonium
SMILES	c1c(cc(cc1O)OCC(C[NH2+]CCNC(=O)C(C)C)O)O
Canonical_SMILES	O[C@@H](COc1cc(O)cc(c1)O)C[NH2+]CCNC(=O)C(C)C
InChI	1/C15H24N2O5/c1-10(2)15(21)17-4-3-16-8-13(20)9-22-14-6-11(18)5-12(19)7-14/h5-7,10,13,16,18-20H,3-4,8-9H2,1-2H3,(H,17,21)/p+1/fC15H25N2O5/h16-17H/q+1
InChI_3D	1S/C15H24N2O5/c1-10(2)15(21)17-4-3-16-8-13(20)9-22-14-6-11(18)5-12(19)7-14/h5-7,10,13,16,18-20H,3-4,8-9H2,1-2H3,(H,17,21)/p+1/t13-/m1/s1
AuxInfo	1/1/N:8,9,11,10,1,2,3,12,13,14,4,5,15,6,7,17,16,19,20,21,18,22/E:(1,2)(6,7)(11,12)(18,19)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;s10;;;s7s8s9;s12s13;s7s10;s11s12;d7;s4;s5;s15;s6s13;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s20;s21;s17;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-6.9282,6.0104,0;-8.2942,5.6444,0;-7.2942,7.3764,0;-5.1962,6.0104,0;-4.3301,5.5104,0;-2.5981,4.5104,0;-.866,3.5104,0;-7.7942,6.5104,0;-1.7321,4.0104,0;-6.0622,6.5104,0;-3.4641,5.0104,0;-6.9282,5.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.2321,4.8764,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.8612,5.3944,0;-8.7272,5.8944,0;-8.5442,5.2114,0;-7.7272,7.6264,0;-6.8612,7.1264,0;-7.0442,7.8094,0;-5.4462,5.5774,0;-4.9462,6.4434,0;-4.0801,5.9434,0;-4.5801,5.0774,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-8.2272,6.7604,0;-1.9821,3.5774,0;-6.0622,7.0104,0;-3.2141,5.4434,0;-1.7321,-.5038,0;2.1662,.2456,0;-1.4821,5.3094,0;-3.7141,4.5774,0;
Duplicates	CHEMBL111305_s0_p7;CHEMBL1201977_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111305_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111305_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111305_s0_p7.sdf