CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109485_s0_p7 (10186)

Formula C₁₄H₂₄N₃O₄

MW 298.36

InChIKey FHCGCMDVQDJPSO-KAAZNCNINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.91

logP -0.6426

PSA 98.64

MR 80.1139

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.5552

PM7_Total_Energy_ev -3777.13168

PM7_Electronic_Energy_ev -28928.68983

PM7_Dipole_Debye 10.2787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.154

PM7_LUMO_Energy_ev -3.164

PM7_COSMO_Area_square_ang 308.59

PM7_COSMO_Volue_cubic_ang 379.31

PM7_Electron_Affinity_ev 3.164

PM7_Ionization_Energy_ev 11.154

PM7_Energy_Gap_ev 7.99

PM7_Global_Hardness_ev 3.995

PM7_Global_Softness_ev 0.2503128911138924

PM7_Chemical_Potential_ev -7.159

PM7_Electronigativity_ev 7.159

PM7_Back_Donation_Energy_ev -0.99875

PM7_Electrophilicity_ev 6.41442816020025

OPENEYE_Name 2-(dimethylcarbamoylamino)ethyl-[(2~{R})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]ammonium

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

Canonical_SMILES O[C@H](C[NH2+]CCNC(=O)N(C)C)COc1ccc(cc1)O

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)/p+1/fC14H24N3O4/h15-16H/q+1

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)/p+1/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:45cCCCCCCCCCCCCCCNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s16;/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;6.9282,9.0104,0;5.1962,6.0104,0;4.3301,5.5104,0;2.5981,4.5104,0;.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;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;7.4282,9.0104,0;6.4282,9.0104,0;6.9282,9.5104,0;5.4462,5.5774,0;4.9462,6.4434,0;4.0801,5.9434,0;4.5801,5.0774,0;2.8481,4.0774,0;2.3481,4.9434,0;.616,3.9434,0;1.116,3.0774,0;1.9821,3.5774,0;6.4952,6.2604,0;3.2141,5.4434,0;.433,-1.25,0;1.4821,5.3094,0;3.7141,4.5774,0;

Duplicates CHEMBL109485_s0_p7;CHEMBL1201991_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109485_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109485_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109485_s0_p7.sdf

Formula	C₁₄H₂₄N₃O₄
MW	298.36
InChIKey	FHCGCMDVQDJPSO-KAAZNCNINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.91
logP	-0.6426
PSA	98.64
MR	80.1139
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.5552
PM7_Total_Energy_ev	-3777.13168
PM7_Electronic_Energy_ev	-28928.68983
PM7_Dipole_Debye	10.2787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.154
PM7_LUMO_Energy_ev	-3.164
PM7_COSMO_Area_square_ang	308.59
PM7_COSMO_Volue_cubic_ang	379.31
PM7_Electron_Affinity_ev	3.164
PM7_Ionization_Energy_ev	11.154
PM7_Energy_Gap_ev	7.99
PM7_Global_Hardness_ev	3.995
PM7_Global_Softness_ev	0.2503128911138924
PM7_Chemical_Potential_ev	-7.159
PM7_Electronigativity_ev	7.159
PM7_Back_Donation_Energy_ev	-0.99875
PM7_Electrophilicity_ev	6.41442816020025
OPENEYE_Name	2-(dimethylcarbamoylamino)ethyl-[(2~{R})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]ammonium
SMILES	c1cc(ccc1O)OCC(C[NH2+]CCNC(=O)N(C)C)O
Canonical_SMILES	O[C@H](C[NH2+]CCNC(=O)N(C)C)COc1ccc(cc1)O
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)/p+1/fC14H24N3O4/h15-16H/q+1
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)/p+1/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:45cCCCCCCCCCCCCCCNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s16;/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;6.9282,9.0104,0;5.1962,6.0104,0;4.3301,5.5104,0;2.5981,4.5104,0;.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;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;7.4282,9.0104,0;6.4282,9.0104,0;6.9282,9.5104,0;5.4462,5.5774,0;4.9462,6.4434,0;4.0801,5.9434,0;4.5801,5.0774,0;2.8481,4.0774,0;2.3481,4.9434,0;.616,3.9434,0;1.116,3.0774,0;1.9821,3.5774,0;6.4952,6.2604,0;3.2141,5.4434,0;.433,-1.25,0;1.4821,5.3094,0;3.7141,4.5774,0;
Duplicates	CHEMBL109485_s0_p7;CHEMBL1201991_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109485_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109485_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109485_s0_p7.sdf