CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109485_s0_p0 (10185)

Formula C₁₄H₂₃N₃O₄

MW 297.35

InChIKey FHCGCMDVQDJPSO-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.91

logP 0.7745

PSA 94.06

MR 78.8562

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.9877

PM7_Total_Energy_ev -3769.4431

PM7_Electronic_Energy_ev -27996.52142

PM7_Dipole_Debye 5.80001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.685

PM7_LUMO_Energy_ev -0.124

PM7_COSMO_Area_square_ang 311.05

PM7_COSMO_Volue_cubic_ang 386.2

PM7_Electron_Affinity_ev 0.124

PM7_Ionization_Energy_ev 8.685

PM7_Energy_Gap_ev 8.561

PM7_Global_Hardness_ev 4.2805

PM7_Global_Softness_ev 0.2336175680411167

PM7_Chemical_Potential_ev -4.4045

PM7_Electronigativity_ev 4.4045

PM7_Back_Donation_Energy_ev -1.070125

PM7_Electrophilicity_ev 2.2660460518631003

OPENEYE_Name 3-[2-[[(2~{R})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]-1,1-dimethyl-urea

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

Canonical_SMILES O[C@@H](COc1ccc(cc1)O)CNCCNC(=O)N(C)C

InChI 1/C14H23N3O4/c1-17(2)14(20)16-8-7-15-9-12(19)10-21-13-5-3-11(18)4-6-13/h3-6,12,15,18-19H,7-10H2,1-2H3,(H,16,20)/f/h16H

InChI_3D 1S/C14H23N3O4/c1-17(2)14(20)16-8-7-15-9-12(19)10-21-13-5-3-11(18)4-6-13/h3-6,12,15,18-19H,7-10H2,1-2H3,(H,16,20)/t12-/m1/s1

AuxInfo 1/1/N:8,9,1,2,3,4,11,10,12,13,5,14,6,7,16,15,17,19,20,18,21/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:44cCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s10;;;s12s13;s7s10;s11s12;s7s8s9;d7;s5;s14;s6s13;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s19;s20;/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;-1.7321,10.0104,0;-3.4641,7.0104,0;-3.4641,6.0104,0;-2.5981,4.5104,0;-.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;-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;-1.9821,10.4434,0;-1.4821,9.5774,0;-1.299,10.2604,0;-3.9641,7.0104,0;-2.9641,7.0104,0;-2.9641,6.0104,0;-3.9641,6.0104,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-.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;-1.4821,5.3094,0;

Duplicates CHEMBL109485_s0_p0;CHEMBL1201991_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109485_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109485_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109485_s0_p0.sdf

Formula	C₁₄H₂₃N₃O₄
MW	297.35
InChIKey	FHCGCMDVQDJPSO-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.91
logP	0.7745
PSA	94.06
MR	78.8562
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.9877
PM7_Total_Energy_ev	-3769.4431
PM7_Electronic_Energy_ev	-27996.52142
PM7_Dipole_Debye	5.80001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.685
PM7_LUMO_Energy_ev	-0.124
PM7_COSMO_Area_square_ang	311.05
PM7_COSMO_Volue_cubic_ang	386.2
PM7_Electron_Affinity_ev	0.124
PM7_Ionization_Energy_ev	8.685
PM7_Energy_Gap_ev	8.561
PM7_Global_Hardness_ev	4.2805
PM7_Global_Softness_ev	0.2336175680411167
PM7_Chemical_Potential_ev	-4.4045
PM7_Electronigativity_ev	4.4045
PM7_Back_Donation_Energy_ev	-1.070125
PM7_Electrophilicity_ev	2.2660460518631003
OPENEYE_Name	3-[2-[[(2~{R})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]-1,1-dimethyl-urea
SMILES	c1cc(ccc1O)OCC(CNCCNC(=O)N(C)C)O
Canonical_SMILES	O[C@@H](COc1ccc(cc1)O)CNCCNC(=O)N(C)C
InChI	1/C14H23N3O4/c1-17(2)14(20)16-8-7-15-9-12(19)10-21-13-5-3-11(18)4-6-13/h3-6,12,15,18-19H,7-10H2,1-2H3,(H,16,20)/f/h16H
InChI_3D	1S/C14H23N3O4/c1-17(2)14(20)16-8-7-15-9-12(19)10-21-13-5-3-11(18)4-6-13/h3-6,12,15,18-19H,7-10H2,1-2H3,(H,16,20)/t12-/m1/s1
AuxInfo	1/1/N:8,9,1,2,3,4,11,10,12,13,5,14,6,7,16,15,17,19,20,18,21/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:44cCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s10;;;s12s13;s7s10;s11s12;s7s8s9;d7;s5;s14;s6s13;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s19;s20;/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;-1.7321,10.0104,0;-3.4641,7.0104,0;-3.4641,6.0104,0;-2.5981,4.5104,0;-.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;-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;-1.9821,10.4434,0;-1.4821,9.5774,0;-1.299,10.2604,0;-3.9641,7.0104,0;-2.9641,7.0104,0;-2.9641,6.0104,0;-3.9641,6.0104,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-.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;-1.4821,5.3094,0;
Duplicates	CHEMBL109485_s0_p0;CHEMBL1201991_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109485_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109485_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109485_s0_p0.sdf