CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111763_s0_p7 (12845)

Formula C₁₇H₂₂N₃O₄

MW 332.38

InChIKey JAQNNRQRUOPBJX-DZRRZSPVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP -0.28

logP 0.9802

PSA 118.43

MR 92.1206

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.19452

PM7_Total_Energy_ev -4118.98128

PM7_Electronic_Energy_ev -30461.67991

PM7_Dipole_Debye 7.90919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.601

PM7_LUMO_Energy_ev -3.322

PM7_COSMO_Area_square_ang 360.06

PM7_COSMO_Volue_cubic_ang 398.78

PM7_Electron_Affinity_ev 3.322

PM7_Ionization_Energy_ev 11.601

PM7_Energy_Gap_ev 8.279

PM7_Global_Hardness_ev 4.1395

PM7_Global_Softness_ev 0.24157506945283247

PM7_Chemical_Potential_ev -7.4615

PM7_Electronigativity_ev 7.4615

PM7_Back_Donation_Energy_ev -1.034875

PM7_Electrophilicity_ev 6.724723064379756

OPENEYE_Name [(2~{R})-2-(3,5-dihydroxyphenyl)-2-hydroxy-ethyl]-[2-(phenylcarbamoylamino)ethyl]ammonium

SMILES c1ccc(cc1)NC(=O)NCC[NH2+]CC(c2cc(cc(c2)O)O)O

Canonical_SMILES O=C(Nc1ccccc1)NCC[NH2+]C[C@@H](c1cc(O)cc(c1)O)O

InChI 1/C17H21N3O4/c21-14-8-12(9-15(22)10-14)16(23)11-18-6-7-19-17(24)20-13-4-2-1-3-5-13/h1-5,8-10,16,18,21-23H,6-7,11H2,(H2,19,20,24)/p+1/fC17H22N3O4/h18-20H/q+1

InChI_3D 1S/C17H21N3O4/c21-14-8-12(9-15(22)10-14)16(23)11-18-6-7-19-17(24)20-13-4-2-1-3-5-13/h1-5,8-10,16,18,21-23H,6-7,11H2,(H2,19,20,24)/p+1/t16-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,15,14,6,7,8,16,9,10,11,12,17,13,20,19,18,22,23,24,21/E:(2,3)(4,5)(8,9)(14,15)(21,22)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6s7;d4s5;s6d8;d7s8;;;s14;;s9s16;s10s13;s13s14;s15s16;d13;s11;s12;s17;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s22;s23;s24;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.929,7.0116,0;6.0636,8.5156,0;7.7986,8.5131,0;6.0622,7.5104,0;0,2.0104,0;7.7972,7.5079,0;6.9319,9.022,0;.866,3.5104,0;1.7321,5.0104,0;2.5981,5.5104,0;4.3301,6.5104,0;5.1962,7.0104,0;0,3.0104,0;.866,4.5104,0;3.4641,6.0104,0;1.7321,3.0104,0;8.6617,7.0054,0;6.9333,10.022,0;5.6962,6.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.9282,6.5116,0;5.6302,8.765,0;8.2327,8.7612,0;1.9821,4.5774,0;1.4821,5.4434,0;2.3481,5.9434,0;2.8481,5.0774,0;4.5801,6.0774,0;4.0801,6.9434,0;4.9462,7.4434,0;-.433,3.2604,0;.433,4.7604,0;3.2141,6.4434,0;9.0955,7.2541,0;6.5007,10.2727,0;5.4462,5.7114,0;3.7141,5.5774,0;

Duplicates CHEMBL111763_s0_p7;CHEMBL1201973_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111763_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111763_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111763_s0_p7.sdf

Formula	C₁₇H₂₂N₃O₄
MW	332.38
InChIKey	JAQNNRQRUOPBJX-DZRRZSPVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	-0.28
logP	0.9802
PSA	118.43
MR	92.1206
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.19452
PM7_Total_Energy_ev	-4118.98128
PM7_Electronic_Energy_ev	-30461.67991
PM7_Dipole_Debye	7.90919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.601
PM7_LUMO_Energy_ev	-3.322
PM7_COSMO_Area_square_ang	360.06
PM7_COSMO_Volue_cubic_ang	398.78
PM7_Electron_Affinity_ev	3.322
PM7_Ionization_Energy_ev	11.601
PM7_Energy_Gap_ev	8.279
PM7_Global_Hardness_ev	4.1395
PM7_Global_Softness_ev	0.24157506945283247
PM7_Chemical_Potential_ev	-7.4615
PM7_Electronigativity_ev	7.4615
PM7_Back_Donation_Energy_ev	-1.034875
PM7_Electrophilicity_ev	6.724723064379756
OPENEYE_Name	[(2~{R})-2-(3,5-dihydroxyphenyl)-2-hydroxy-ethyl]-[2-(phenylcarbamoylamino)ethyl]ammonium
SMILES	c1ccc(cc1)NC(=O)NCC[NH2+]CC(c2cc(cc(c2)O)O)O
Canonical_SMILES	O=C(Nc1ccccc1)NCC[NH2+]C[C@@H](c1cc(O)cc(c1)O)O
InChI	1/C17H21N3O4/c21-14-8-12(9-15(22)10-14)16(23)11-18-6-7-19-17(24)20-13-4-2-1-3-5-13/h1-5,8-10,16,18,21-23H,6-7,11H2,(H2,19,20,24)/p+1/fC17H22N3O4/h18-20H/q+1
InChI_3D	1S/C17H21N3O4/c21-14-8-12(9-15(22)10-14)16(23)11-18-6-7-19-17(24)20-13-4-2-1-3-5-13/h1-5,8-10,16,18,21-23H,6-7,11H2,(H2,19,20,24)/p+1/t16-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,15,14,6,7,8,16,9,10,11,12,17,13,20,19,18,22,23,24,21/E:(2,3)(4,5)(8,9)(14,15)(21,22)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6s7;d4s5;s6d8;d7s8;;;s14;;s9s16;s10s13;s13s14;s15s16;d13;s11;s12;s17;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s22;s23;s24;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.929,7.0116,0;6.0636,8.5156,0;7.7986,8.5131,0;6.0622,7.5104,0;0,2.0104,0;7.7972,7.5079,0;6.9319,9.022,0;.866,3.5104,0;1.7321,5.0104,0;2.5981,5.5104,0;4.3301,6.5104,0;5.1962,7.0104,0;0,3.0104,0;.866,4.5104,0;3.4641,6.0104,0;1.7321,3.0104,0;8.6617,7.0054,0;6.9333,10.022,0;5.6962,6.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.9282,6.5116,0;5.6302,8.765,0;8.2327,8.7612,0;1.9821,4.5774,0;1.4821,5.4434,0;2.3481,5.9434,0;2.8481,5.0774,0;4.5801,6.0774,0;4.0801,6.9434,0;4.9462,7.4434,0;-.433,3.2604,0;.433,4.7604,0;3.2141,6.4434,0;9.0955,7.2541,0;6.5007,10.2727,0;5.4462,5.7114,0;3.7141,5.5774,0;
Duplicates	CHEMBL111763_s0_p7;CHEMBL1201973_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111763_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111763_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111763_s0_p7.sdf