CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111124_s0_p7 (12080)

Formula C₁₇H₂₂N₃O₃

MW 316.38

InChIKey NHVHUCFPNMEKLZ-BRVDDMQPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 6

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 1.2746

PSA 98.2

MR 90.0976

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.47436

PM7_Total_Energy_ev -3823.50937

PM7_Electronic_Energy_ev -28225.47804

PM7_Dipole_Debye 9.58076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.474

PM7_LUMO_Energy_ev -3.115

PM7_COSMO_Area_square_ang 353.91

PM7_COSMO_Volue_cubic_ang 390.79

PM7_Electron_Affinity_ev 3.115

PM7_Ionization_Energy_ev 11.474

PM7_Energy_Gap_ev 8.359

PM7_Global_Hardness_ev 4.1795

PM7_Global_Softness_ev 0.23926306974518483

PM7_Chemical_Potential_ev -7.2945

PM7_Electronigativity_ev 7.2945

PM7_Back_Donation_Energy_ev -1.044875

PM7_Electrophilicity_ev 6.36556169996411

OPENEYE_Name [(2~{R})-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-[2-(phenylcarbamoylamino)ethyl]ammonium

SMILES c1ccc(cc1)NC(=O)NCC[NH2+]CC(c2ccc(cc2)O)O

Canonical_SMILES O=C(Nc1ccccc1)NCC[NH2+]C[C@@H](c1ccc(cc1)O)O

InChI 1/C17H21N3O3/c21-15-8-6-13(7-9-15)16(22)12-18-10-11-19-17(23)20-14-4-2-1-3-5-14/h1-9,16,18,21-22H,10-12H2,(H2,19,20,23)/p+1/fC17H22N3O3/h18-20H/q+1

InChI_3D 1S/C17H21N3O3/c21-15-8-6-13(7-9-15)16(22)12-18-10-11-19-17(23)20-14-4-2-1-3-5-14/h1-9,16,18,21-22H,10-12H2,(H2,19,20,23)/p+1/t16-/m0/s1

AuxInfo 1/1/N:1,2,3,6,7,4,5,8,9,15,14,16,10,11,12,17,13,20,19,18,22,23,21/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;;s14;;s10s16;s11s13;s13s14;s15s16;d13;s12;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s22;s23;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;6.0593,8.5104,0;6.9268,7.0079,0;-.8675,1.5027,0;.8675,1.5027,0;6.9298,9.013,0;7.7973,7.5105,0;6.0622,7.5104,0;0,2.0104,0;7.8032,8.5156,0;.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;8.6693,9.0156,0;5.6962,6.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;5.6259,8.7598,0;6.926,6.5079,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.9283,9.513,0;8.2296,7.2592,0;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;8.6693,9.5156,0;5.4462,5.7114,0;3.7141,5.5774,0;

Duplicates CHEMBL111124_s0_p7;CHEMBL1201979_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111124_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111124_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111124_s0_p7.sdf

Formula	C₁₇H₂₂N₃O₃
MW	316.38
InChIKey	NHVHUCFPNMEKLZ-BRVDDMQPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	6
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	1.2746
PSA	98.2
MR	90.0976
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.47436
PM7_Total_Energy_ev	-3823.50937
PM7_Electronic_Energy_ev	-28225.47804
PM7_Dipole_Debye	9.58076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.474
PM7_LUMO_Energy_ev	-3.115
PM7_COSMO_Area_square_ang	353.91
PM7_COSMO_Volue_cubic_ang	390.79
PM7_Electron_Affinity_ev	3.115
PM7_Ionization_Energy_ev	11.474
PM7_Energy_Gap_ev	8.359
PM7_Global_Hardness_ev	4.1795
PM7_Global_Softness_ev	0.23926306974518483
PM7_Chemical_Potential_ev	-7.2945
PM7_Electronigativity_ev	7.2945
PM7_Back_Donation_Energy_ev	-1.044875
PM7_Electrophilicity_ev	6.36556169996411
OPENEYE_Name	[(2~{R})-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-[2-(phenylcarbamoylamino)ethyl]ammonium
SMILES	c1ccc(cc1)NC(=O)NCC[NH2+]CC(c2ccc(cc2)O)O
Canonical_SMILES	O=C(Nc1ccccc1)NCC[NH2+]C[C@@H](c1ccc(cc1)O)O
InChI	1/C17H21N3O3/c21-15-8-6-13(7-9-15)16(22)12-18-10-11-19-17(23)20-14-4-2-1-3-5-14/h1-9,16,18,21-22H,10-12H2,(H2,19,20,23)/p+1/fC17H22N3O3/h18-20H/q+1
InChI_3D	1S/C17H21N3O3/c21-15-8-6-13(7-9-15)16(22)12-18-10-11-19-17(23)20-14-4-2-1-3-5-14/h1-9,16,18,21-22H,10-12H2,(H2,19,20,23)/p+1/t16-/m0/s1
AuxInfo	1/1/N:1,2,3,6,7,4,5,8,9,15,14,16,10,11,12,17,13,20,19,18,22,23,21/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;;s14;;s10s16;s11s13;s13s14;s15s16;d13;s12;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s22;s23;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;6.0593,8.5104,0;6.9268,7.0079,0;-.8675,1.5027,0;.8675,1.5027,0;6.9298,9.013,0;7.7973,7.5105,0;6.0622,7.5104,0;0,2.0104,0;7.8032,8.5156,0;.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;8.6693,9.0156,0;5.6962,6.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;5.6259,8.7598,0;6.926,6.5079,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.9283,9.513,0;8.2296,7.2592,0;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;8.6693,9.5156,0;5.4462,5.7114,0;3.7141,5.5774,0;
Duplicates	CHEMBL111124_s0_p7;CHEMBL1201979_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111124_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111124_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111124_s0_p7.sdf