CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110977_s0_p7 (11890)

Formula C₁₅H₂₆N₃O₅

MW 328.39

InChIKey IAGPJLHBLPOOGD-IRQNSISWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 49

Rotat_Bonds 15

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 8

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.9

logP -1.2801

PSA 118.87

MR 86.0827

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.93066

PM7_Total_Energy_ev -4222.07594

PM7_Electronic_Energy_ev -33855.72848

PM7_Dipole_Debye 9.83542

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.472

PM7_LUMO_Energy_ev -3.331

PM7_COSMO_Area_square_ang 330.94

PM7_COSMO_Volue_cubic_ang 413.24

PM7_Electron_Affinity_ev 3.331

PM7_Ionization_Energy_ev 11.472

PM7_Energy_Gap_ev 8.141

PM7_Global_Hardness_ev 4.0705

PM7_Global_Softness_ev 0.24567006510256725

PM7_Chemical_Potential_ev -7.4015

PM7_Electronigativity_ev 7.4015

PM7_Back_Donation_Energy_ev -1.017625

PM7_Electrophilicity_ev 6.729173596609753

OPENEYE_Name 2-[[2-hydroxyethyl(methyl)carbamoyl]amino]ethyl-[(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]ammonium

SMILES c1cc(ccc1O)OCC(C[NH2+]CCNC(=O)N(C)CCO)O

Canonical_SMILES OCCN(C(=O)NCC[NH2+]C[C@@H](COc1ccc(cc1)O)O)C

InChI 1/C15H25N3O5/c1-18(8-9-19)15(22)17-7-6-16-10-13(21)11-23-14-4-2-12(20)3-5-14/h2-5,13,16,19-21H,6-11H2,1H3,(H,17,22)/p+1/fC15H26N3O5/h16-17H/q+1

InChI_3D 1S/C15H25N3O5/c1-18(8-9-19)15(22)17-7-6-16-10-13(21)11-23-14-4-2-12(20)3-5-14/h2-5,13,16,19-21H,6-11H2,1H3,(H,17,22)/p+1/t13-/m0/s1

AuxInfo 1/1/N:8,1,2,3,4,10,9,11,13,12,14,5,15,6,7,17,16,18,21,20,22,19,23/E:(2,3)(4,5)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;;;s11;;s12s14;s7s9;s10s12;s7s8s11;d7;s5;s13;s15;s6s14;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s20;s21;s22;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;6.0622,7.5104,0;7.7942,7.5104,0;5.1962,6.0104,0;4.3301,5.5104,0;6.9282,9.0104,0;2.5981,4.5104,0;6.9282,10.0104,0;.866,3.5104,0;1.7321,4.0104,0;6.0622,6.5104,0;3.4641,5.0104,0;6.9282,8.0104,0;5.1962,8.0104,0;0,-1,0;6.9282,11.0104,0;1.2321,4.8764,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.5442,7.0774,0;8.0442,7.9434,0;8.2272,7.2604,0;5.4462,5.5774,0;4.9462,6.4434,0;4.0801,5.9434,0;4.5801,5.0774,0;6.4282,9.0104,0;7.4282,9.0104,0;2.8481,4.0774,0;2.3481,4.9434,0;7.4282,10.0104,0;6.4282,10.0104,0;.616,3.9434,0;1.116,3.0774,0;1.9821,3.5774,0;6.4952,6.2604,0;3.2141,5.4434,0;.433,-1.25,0;7.3612,11.2604,0;1.4821,5.3094,0;3.7141,4.5774,0;

Duplicates CHEMBL110977_s0_p7;CHEMBL1743668_m1_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110977_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110977_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110977_s0_p7.sdf

Formula	C₁₅H₂₆N₃O₅
MW	328.39
InChIKey	IAGPJLHBLPOOGD-IRQNSISWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	49
Rotat_Bonds	15
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	8
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.9
logP	-1.2801
PSA	118.87
MR	86.0827
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.93066
PM7_Total_Energy_ev	-4222.07594
PM7_Electronic_Energy_ev	-33855.72848
PM7_Dipole_Debye	9.83542
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.472
PM7_LUMO_Energy_ev	-3.331
PM7_COSMO_Area_square_ang	330.94
PM7_COSMO_Volue_cubic_ang	413.24
PM7_Electron_Affinity_ev	3.331
PM7_Ionization_Energy_ev	11.472
PM7_Energy_Gap_ev	8.141
PM7_Global_Hardness_ev	4.0705
PM7_Global_Softness_ev	0.24567006510256725
PM7_Chemical_Potential_ev	-7.4015
PM7_Electronigativity_ev	7.4015
PM7_Back_Donation_Energy_ev	-1.017625
PM7_Electrophilicity_ev	6.729173596609753
OPENEYE_Name	2-[[2-hydroxyethyl(methyl)carbamoyl]amino]ethyl-[(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]ammonium
SMILES	c1cc(ccc1O)OCC(C[NH2+]CCNC(=O)N(C)CCO)O
Canonical_SMILES	OCCN(C(=O)NCC[NH2+]C[C@@H](COc1ccc(cc1)O)O)C
InChI	1/C15H25N3O5/c1-18(8-9-19)15(22)17-7-6-16-10-13(21)11-23-14-4-2-12(20)3-5-14/h2-5,13,16,19-21H,6-11H2,1H3,(H,17,22)/p+1/fC15H26N3O5/h16-17H/q+1
InChI_3D	1S/C15H25N3O5/c1-18(8-9-19)15(22)17-7-6-16-10-13(21)11-23-14-4-2-12(20)3-5-14/h2-5,13,16,19-21H,6-11H2,1H3,(H,17,22)/p+1/t13-/m0/s1
AuxInfo	1/1/N:8,1,2,3,4,10,9,11,13,12,14,5,15,6,7,17,16,18,21,20,22,19,23/E:(2,3)(4,5)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;;;s11;;s12s14;s7s9;s10s12;s7s8s11;d7;s5;s13;s15;s6s14;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s20;s21;s22;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;6.0622,7.5104,0;7.7942,7.5104,0;5.1962,6.0104,0;4.3301,5.5104,0;6.9282,9.0104,0;2.5981,4.5104,0;6.9282,10.0104,0;.866,3.5104,0;1.7321,4.0104,0;6.0622,6.5104,0;3.4641,5.0104,0;6.9282,8.0104,0;5.1962,8.0104,0;0,-1,0;6.9282,11.0104,0;1.2321,4.8764,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.5442,7.0774,0;8.0442,7.9434,0;8.2272,7.2604,0;5.4462,5.5774,0;4.9462,6.4434,0;4.0801,5.9434,0;4.5801,5.0774,0;6.4282,9.0104,0;7.4282,9.0104,0;2.8481,4.0774,0;2.3481,4.9434,0;7.4282,10.0104,0;6.4282,10.0104,0;.616,3.9434,0;1.116,3.0774,0;1.9821,3.5774,0;6.4952,6.2604,0;3.2141,5.4434,0;.433,-1.25,0;7.3612,11.2604,0;1.4821,5.3094,0;3.7141,4.5774,0;
Duplicates	CHEMBL110977_s0_p7;CHEMBL1743668_m1_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110977_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110977_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110977_s0_p7.sdf