CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110977_s0_p0 (11889)

Formula C₁₅H₂₅N₃O₅

MW 327.38

InChIKey IAGPJLHBLPOOGD-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 15

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 8

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.9

logP 0.137

PSA 114.29

MR 84.825

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.37763

PM7_Total_Energy_ev -4214.58446

PM7_Electronic_Energy_ev -32964.9784

PM7_Dipole_Debye 5.60961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.6

PM7_LUMO_Energy_ev -0.022

PM7_COSMO_Area_square_ang 331.35

PM7_COSMO_Volue_cubic_ang 420.24

PM7_Electron_Affinity_ev 0.022

PM7_Ionization_Energy_ev 8.6

PM7_Energy_Gap_ev 8.578

PM7_Global_Hardness_ev 4.289

PM7_Global_Softness_ev 0.23315458148752624

PM7_Chemical_Potential_ev -4.311

PM7_Electronigativity_ev 4.311

PM7_Back_Donation_Energy_ev -1.07225

PM7_Electrophilicity_ev 2.16655642340872

OPENEYE_Name 1-(2-hydroxyethyl)-3-[2-[[(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]-1-methyl-urea

SMILES c1cc(ccc1O)OCC(CNCCNC(=O)N(C)CCO)O

Canonical_SMILES OCCN(C(=O)NCCNC[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)/f/h17H

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)/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:48cCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.5981,8.5104,0;-3.4641,10.0104,0;-3.4641,7.0104,0;-3.4641,6.0104,0;-1.7321,10.0104,0;-2.5981,4.5104,0;-.866,10.5104,0;-.866,3.5104,0;-1.7321,4.0104,0;-3.4641,8.0104,0;-3.4641,5.0104,0;-2.5981,9.5104,0;-1.7321,8.0104,0;0,-1,0;0,11.0104,0;-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;-3.7141,9.5774,0;-3.2141,10.4434,0;-3.8971,10.2604,0;-3.9641,7.0104,0;-2.9641,7.0104,0;-2.9641,6.0104,0;-3.9641,6.0104,0;-1.4821,9.5774,0;-1.9821,10.4434,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-1.116,10.9434,0;-.616,10.0774,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-3.8971,8.2604,0;-3.8971,4.7604,0;.433,-1.25,0;0,11.5104,0;-1.4821,5.3094,0;

Duplicates CHEMBL110977_s0_p0;CHEMBL1743668_m1_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110977_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110977_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110977_s0_p0.sdf

Formula	C₁₅H₂₅N₃O₅
MW	327.38
InChIKey	IAGPJLHBLPOOGD-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	15
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	8
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.9
logP	0.137
PSA	114.29
MR	84.825
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.37763
PM7_Total_Energy_ev	-4214.58446
PM7_Electronic_Energy_ev	-32964.9784
PM7_Dipole_Debye	5.60961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.6
PM7_LUMO_Energy_ev	-0.022
PM7_COSMO_Area_square_ang	331.35
PM7_COSMO_Volue_cubic_ang	420.24
PM7_Electron_Affinity_ev	0.022
PM7_Ionization_Energy_ev	8.6
PM7_Energy_Gap_ev	8.578
PM7_Global_Hardness_ev	4.289
PM7_Global_Softness_ev	0.23315458148752624
PM7_Chemical_Potential_ev	-4.311
PM7_Electronigativity_ev	4.311
PM7_Back_Donation_Energy_ev	-1.07225
PM7_Electrophilicity_ev	2.16655642340872
OPENEYE_Name	1-(2-hydroxyethyl)-3-[2-[[(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]-1-methyl-urea
SMILES	c1cc(ccc1O)OCC(CNCCNC(=O)N(C)CCO)O
Canonical_SMILES	OCCN(C(=O)NCCNC[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)/f/h17H
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)/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:48cCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.5981,8.5104,0;-3.4641,10.0104,0;-3.4641,7.0104,0;-3.4641,6.0104,0;-1.7321,10.0104,0;-2.5981,4.5104,0;-.866,10.5104,0;-.866,3.5104,0;-1.7321,4.0104,0;-3.4641,8.0104,0;-3.4641,5.0104,0;-2.5981,9.5104,0;-1.7321,8.0104,0;0,-1,0;0,11.0104,0;-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;-3.7141,9.5774,0;-3.2141,10.4434,0;-3.8971,10.2604,0;-3.9641,7.0104,0;-2.9641,7.0104,0;-2.9641,6.0104,0;-3.9641,6.0104,0;-1.4821,9.5774,0;-1.9821,10.4434,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-1.116,10.9434,0;-.616,10.0774,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-3.8971,8.2604,0;-3.8971,4.7604,0;.433,-1.25,0;0,11.5104,0;-1.4821,5.3094,0;
Duplicates	CHEMBL110977_s0_p0;CHEMBL1743668_m1_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110977_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110977_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110977_s0_p0.sdf