CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107767_s0_p7 (8306)

Formula C₁₉H₂₅N₂O₄

MW 345.42

InChIKey CLGICYOFYFQAHC-UOGYCJSFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.8

logP 0.4451

PSA 95.4

MR 96.5089

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.92175

PM7_Total_Energy_ev -4218.48736

PM7_Electronic_Energy_ev -34535.4953

PM7_Dipole_Debye 12.30766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.148

PM7_LUMO_Energy_ev -3.306

PM7_COSMO_Area_square_ang 351.81

PM7_COSMO_Volue_cubic_ang 439.06

PM7_Electron_Affinity_ev 3.306

PM7_Ionization_Energy_ev 11.148

PM7_Energy_Gap_ev 7.842

PM7_Global_Hardness_ev 3.921

PM7_Global_Softness_ev 0.2550369803621525

PM7_Chemical_Potential_ev -7.227

PM7_Electronigativity_ev 7.227

PM7_Back_Donation_Energy_ev -0.98025

PM7_Electrophilicity_ev 6.660230680948738

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

SMILES c1ccc(cc1)CC(=O)NCC[NH2+]CC(COc2ccc(cc2)O)O

Canonical_SMILES O[C@H](COc1ccc(cc1)O)C[NH2+]CCNC(=O)Cc1ccccc1

InChI 1/C19H24N2O4/c22-16-6-8-18(9-7-16)25-14-17(23)13-20-10-11-21-19(24)12-15-4-2-1-3-5-15/h1-9,17,20,22-23H,10-14H2,(H,21,24)/p+1/fC19H25N2O4/h20-21H/q+1

InChI_3D 1S/C19H24N2O4/c22-16-6-8-18(9-7-16)25-14-17(23)13-20-10-11-21-19(24)12-15-4-2-1-3-5-15/h1-9,17,20,22-23H,10-14H2,(H,21,24)/p+1/t17-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,16,15,14,17,18,10,11,19,12,13,21,20,23,24,22,25/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s10s13;;s15;;;s17s18;s13s15;s16s17;d13;s11;s19;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s23;s24;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.744,12.0156,0;.8765,13.5181,0;.8734,11.513,0;.0059,13.0155,0;0,2.0104,0;1.7411,13.0156,0;0,12.0104,0;0,4.0104,0;0,3.0104,0;-.866,5.5104,0;-.866,6.5104,0;-.866,8.5104,0;-.866,10.5104,0;-.866,9.5104,0;-.866,4.5104,0;-.866,7.5104,0;.866,4.5104,0;2.6071,13.5156,0;-1.866,9.5104,0;-.866,11.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1773,11.7662,0;.8772,14.0181,0;.8749,11.013,0;-.4263,13.2668,0;-.5,3.0104,0;.5,3.0104,0;-.366,5.5104,0;-1.366,5.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-.366,8.5104,0;-1.366,8.5104,0;-1.366,10.5104,0;-.366,10.5104,0;-.366,9.5104,0;-1.299,4.2604,0;-1.366,7.5104,0;2.6071,14.0156,0;-2.116,9.0774,0;-.366,7.5104,0;

Duplicates CHEMBL107767_s0_p7;CHEMBL1201960_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107767_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107767_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107767_s0_p7.sdf

Formula	C₁₉H₂₅N₂O₄
MW	345.42
InChIKey	CLGICYOFYFQAHC-UOGYCJSFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.8
logP	0.4451
PSA	95.4
MR	96.5089
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.92175
PM7_Total_Energy_ev	-4218.48736
PM7_Electronic_Energy_ev	-34535.4953
PM7_Dipole_Debye	12.30766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.148
PM7_LUMO_Energy_ev	-3.306
PM7_COSMO_Area_square_ang	351.81
PM7_COSMO_Volue_cubic_ang	439.06
PM7_Electron_Affinity_ev	3.306
PM7_Ionization_Energy_ev	11.148
PM7_Energy_Gap_ev	7.842
PM7_Global_Hardness_ev	3.921
PM7_Global_Softness_ev	0.2550369803621525
PM7_Chemical_Potential_ev	-7.227
PM7_Electronigativity_ev	7.227
PM7_Back_Donation_Energy_ev	-0.98025
PM7_Electrophilicity_ev	6.660230680948738
OPENEYE_Name	[(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]-[2-[(2-phenylacetyl)amino]ethyl]ammonium
SMILES	c1ccc(cc1)CC(=O)NCC[NH2+]CC(COc2ccc(cc2)O)O
Canonical_SMILES	O[C@H](COc1ccc(cc1)O)C[NH2+]CCNC(=O)Cc1ccccc1
InChI	1/C19H24N2O4/c22-16-6-8-18(9-7-16)25-14-17(23)13-20-10-11-21-19(24)12-15-4-2-1-3-5-15/h1-9,17,20,22-23H,10-14H2,(H,21,24)/p+1/fC19H25N2O4/h20-21H/q+1
InChI_3D	1S/C19H24N2O4/c22-16-6-8-18(9-7-16)25-14-17(23)13-20-10-11-21-19(24)12-15-4-2-1-3-5-15/h1-9,17,20,22-23H,10-14H2,(H,21,24)/p+1/t17-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,16,15,14,17,18,10,11,19,12,13,21,20,23,24,22,25/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s10s13;;s15;;;s17s18;s13s15;s16s17;d13;s11;s19;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s23;s24;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.744,12.0156,0;.8765,13.5181,0;.8734,11.513,0;.0059,13.0155,0;0,2.0104,0;1.7411,13.0156,0;0,12.0104,0;0,4.0104,0;0,3.0104,0;-.866,5.5104,0;-.866,6.5104,0;-.866,8.5104,0;-.866,10.5104,0;-.866,9.5104,0;-.866,4.5104,0;-.866,7.5104,0;.866,4.5104,0;2.6071,13.5156,0;-1.866,9.5104,0;-.866,11.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1773,11.7662,0;.8772,14.0181,0;.8749,11.013,0;-.4263,13.2668,0;-.5,3.0104,0;.5,3.0104,0;-.366,5.5104,0;-1.366,5.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-.366,8.5104,0;-1.366,8.5104,0;-1.366,10.5104,0;-.366,10.5104,0;-.366,9.5104,0;-1.299,4.2604,0;-1.366,7.5104,0;2.6071,14.0156,0;-2.116,9.0774,0;-.366,7.5104,0;
Duplicates	CHEMBL107767_s0_p7;CHEMBL1201960_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107767_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107767_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107767_s0_p7.sdf