CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108539_s0_p7 (9138)

Formula C₁₉H₂₆N₃O₅

MW 376.43

InChIKey KLGADFIVAAISSR-MFOSERNHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 15

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 8

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 0.02

logP 0.4732

PSA 127.66

MR 102.558

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.38541

PM7_Total_Energy_ev -4713.65633

PM7_Electronic_Energy_ev -41778.25237

PM7_Dipole_Debye 6.45692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.534

PM7_LUMO_Energy_ev -3.234

PM7_COSMO_Area_square_ang 344.37

PM7_COSMO_Volue_cubic_ang 456.38

PM7_Electron_Affinity_ev 3.234

PM7_Ionization_Energy_ev 11.534

PM7_Energy_Gap_ev 8.3

PM7_Global_Hardness_ev 4.15

PM7_Global_Softness_ev 0.24096385542168675

PM7_Chemical_Potential_ev -7.384

PM7_Electronigativity_ev 7.384

PM7_Back_Donation_Energy_ev -1.0375

PM7_Electrophilicity_ev 6.56909108433735

OPENEYE_Name [(2~{S})-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]-[2-(phenylcarbamoylamino)ethyl]ammonium

SMILES c1ccc(cc1)NC(=O)NCC[NH2+]CC(COc2ccc(c(c2)CO)O)O

Canonical_SMILES OCc1cc(OC[C@H](C[NH2+]CCNC(=O)Nc2ccccc2)O)ccc1O

InChI 1/C19H25N3O5/c23-12-14-10-17(6-7-18(14)25)27-13-16(24)11-20-8-9-21-19(26)22-15-4-2-1-3-5-15/h1-7,10,16,20,23-25H,8-9,11-13H2,(H2,21,22,26)/p+1/fC19H26N3O5/h20-22H/q+1

InChI_3D 1S/C19H25N3O5/c23-12-14-10-17(6-7-18(14)25)27-13-16(24)11-20-8-9-21-19(26)22-15-4-2-1-3-5-15/h1-7,10,16,20,23-25H,8-9,11-13H2,(H2,21,22,26)/p+1/t16-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,16,15,8,17,14,18,9,10,19,11,12,13,22,21,20,25,26,24,23,27/E:(2,3)(4,5)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8;s7d9;;s9;;s15;;;s17s18;s10s13;s13s15;s16s17;d13;s12;s14;s19;s11s18;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s24;s25;s26;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;8.6588,8.0129,0;9.5294,7.5103,0;7.7913,6.5104,0;8.6619,6.0078,0;0,2.0104,0;7.7942,7.5104,0;9.5353,6.5052,0;.866,3.5104,0;8.6589,5.0078,0;1.7321,5.0104,0;2.5981,5.5104,0;4.3301,6.5104,0;6.0622,7.5104,0;5.1962,7.0104,0;0,3.0104,0;.866,4.5104,0;3.4641,6.0104,0;1.7321,3.0104,0;10.4013,6.0052,0;8.656,4.0078,0;4.6962,7.8764,0;6.9282,8.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.6581,8.5129,0;9.9616,7.7616,0;7.358,6.261,0;9.1589,5.0063,0;8.1589,5.0093,0;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;5.8122,7.9434,0;6.3122,7.0774,0;5.4462,6.5774,0;-.433,3.2604,0;.433,4.7604,0;3.2141,6.4434,0;10.8343,6.2552,0;9.0882,3.7565,0;4.1962,7.8764,0;3.7141,5.5774,0;

Duplicates CHEMBL108539_s0_p7;CHEMBL1201961_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108539_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108539_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108539_s0_p7.sdf

Formula	C₁₉H₂₆N₃O₅
MW	376.43
InChIKey	KLGADFIVAAISSR-MFOSERNHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	15
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	8
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	0.02
logP	0.4732
PSA	127.66
MR	102.558
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.38541
PM7_Total_Energy_ev	-4713.65633
PM7_Electronic_Energy_ev	-41778.25237
PM7_Dipole_Debye	6.45692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.534
PM7_LUMO_Energy_ev	-3.234
PM7_COSMO_Area_square_ang	344.37
PM7_COSMO_Volue_cubic_ang	456.38
PM7_Electron_Affinity_ev	3.234
PM7_Ionization_Energy_ev	11.534
PM7_Energy_Gap_ev	8.3
PM7_Global_Hardness_ev	4.15
PM7_Global_Softness_ev	0.24096385542168675
PM7_Chemical_Potential_ev	-7.384
PM7_Electronigativity_ev	7.384
PM7_Back_Donation_Energy_ev	-1.0375
PM7_Electrophilicity_ev	6.56909108433735
OPENEYE_Name	[(2~{S})-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]-[2-(phenylcarbamoylamino)ethyl]ammonium
SMILES	c1ccc(cc1)NC(=O)NCC[NH2+]CC(COc2ccc(c(c2)CO)O)O
Canonical_SMILES	OCc1cc(OC[C@H](C[NH2+]CCNC(=O)Nc2ccccc2)O)ccc1O
InChI	1/C19H25N3O5/c23-12-14-10-17(6-7-18(14)25)27-13-16(24)11-20-8-9-21-19(26)22-15-4-2-1-3-5-15/h1-7,10,16,20,23-25H,8-9,11-13H2,(H2,21,22,26)/p+1/fC19H26N3O5/h20-22H/q+1
InChI_3D	1S/C19H25N3O5/c23-12-14-10-17(6-7-18(14)25)27-13-16(24)11-20-8-9-21-19(26)22-15-4-2-1-3-5-15/h1-7,10,16,20,23-25H,8-9,11-13H2,(H2,21,22,26)/p+1/t16-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,16,15,8,17,14,18,9,10,19,11,12,13,22,21,20,25,26,24,23,27/E:(2,3)(4,5)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8;s7d9;;s9;;s15;;;s17s18;s10s13;s13s15;s16s17;d13;s12;s14;s19;s11s18;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s24;s25;s26;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;8.6588,8.0129,0;9.5294,7.5103,0;7.7913,6.5104,0;8.6619,6.0078,0;0,2.0104,0;7.7942,7.5104,0;9.5353,6.5052,0;.866,3.5104,0;8.6589,5.0078,0;1.7321,5.0104,0;2.5981,5.5104,0;4.3301,6.5104,0;6.0622,7.5104,0;5.1962,7.0104,0;0,3.0104,0;.866,4.5104,0;3.4641,6.0104,0;1.7321,3.0104,0;10.4013,6.0052,0;8.656,4.0078,0;4.6962,7.8764,0;6.9282,8.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.6581,8.5129,0;9.9616,7.7616,0;7.358,6.261,0;9.1589,5.0063,0;8.1589,5.0093,0;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;5.8122,7.9434,0;6.3122,7.0774,0;5.4462,6.5774,0;-.433,3.2604,0;.433,4.7604,0;3.2141,6.4434,0;10.8343,6.2552,0;9.0882,3.7565,0;4.1962,7.8764,0;3.7141,5.5774,0;
Duplicates	CHEMBL108539_s0_p7;CHEMBL1201961_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108539_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108539_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108539_s0_p7.sdf