CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107767_s0_p0 (8305)

Formula C₁₉H₂₄N₂O₄

MW 344.41

InChIKey CLGICYOFYFQAHC-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.8

logP 1.8622

PSA 90.82

MR 95.2512

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.67345

PM7_Total_Energy_ev -4210.79801

PM7_Electronic_Energy_ev -33285.53503

PM7_Dipole_Debye 4.44162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.701

PM7_LUMO_Energy_ev -0.173

PM7_COSMO_Area_square_ang 360.21

PM7_COSMO_Volue_cubic_ang 446.01

PM7_Electron_Affinity_ev 0.173

PM7_Ionization_Energy_ev 8.701

PM7_Energy_Gap_ev 8.528

PM7_Global_Hardness_ev 4.264

PM7_Global_Softness_ev 0.23452157598499063

PM7_Chemical_Potential_ev -4.437

PM7_Electronigativity_ev 4.437

PM7_Back_Donation_Energy_ev -1.066

PM7_Electrophilicity_ev 2.3085094981238274

OPENEYE_Name ~{N}-[2-[[(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]-2-phenyl-acetamide

SMILES c1ccc(cc1)CC(=O)NCCNCC(COc2ccc(cc2)O)O

Canonical_SMILES O[C@H](COc1ccc(cc1)O)CNCCNC(=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)/f/h21H

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)/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:49cCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4626,12.0233,0;-5.1976,12.0233,0;-3.4626,11.0181,0;-5.1976,11.0181,0;0,2.0104,0;-4.3301,12.5208,0;-4.3301,10.5104,0;0,4.0104,0;0,3.0104,0;-.866,5.5104,0;-.866,6.5104,0;-1.7321,8.0104,0;-3.4641,9.0104,0;-2.5981,8.5104,0;-.866,4.5104,0;-.866,7.5104,0;.866,4.5104,0;-4.3301,13.5208,0;-3.0981,7.6444,0;-4.3301,9.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.03,12.2739,0;-5.6303,12.2739,0;-3.0289,10.7694,0;-5.6314,10.7694,0;-.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;-1.4821,8.4434,0;-1.9821,7.5774,0;-3.7141,8.5774,0;-3.2141,9.4434,0;-2.3481,8.9434,0;-1.299,4.2604,0;-.433,7.7604,0;-4.7631,13.7708,0;-2.8481,7.2114,0;

Duplicates CHEMBL107767_s0_p0;CHEMBL1201960_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107767_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107767_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107767_s0_p0.sdf

Formula	C₁₉H₂₄N₂O₄
MW	344.41
InChIKey	CLGICYOFYFQAHC-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.8
logP	1.8622
PSA	90.82
MR	95.2512
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.67345
PM7_Total_Energy_ev	-4210.79801
PM7_Electronic_Energy_ev	-33285.53503
PM7_Dipole_Debye	4.44162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.701
PM7_LUMO_Energy_ev	-0.173
PM7_COSMO_Area_square_ang	360.21
PM7_COSMO_Volue_cubic_ang	446.01
PM7_Electron_Affinity_ev	0.173
PM7_Ionization_Energy_ev	8.701
PM7_Energy_Gap_ev	8.528
PM7_Global_Hardness_ev	4.264
PM7_Global_Softness_ev	0.23452157598499063
PM7_Chemical_Potential_ev	-4.437
PM7_Electronigativity_ev	4.437
PM7_Back_Donation_Energy_ev	-1.066
PM7_Electrophilicity_ev	2.3085094981238274
OPENEYE_Name	~{N}-[2-[[(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]-2-phenyl-acetamide
SMILES	c1ccc(cc1)CC(=O)NCCNCC(COc2ccc(cc2)O)O
Canonical_SMILES	O[C@H](COc1ccc(cc1)O)CNCCNC(=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)/f/h21H
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)/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:49cCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4626,12.0233,0;-5.1976,12.0233,0;-3.4626,11.0181,0;-5.1976,11.0181,0;0,2.0104,0;-4.3301,12.5208,0;-4.3301,10.5104,0;0,4.0104,0;0,3.0104,0;-.866,5.5104,0;-.866,6.5104,0;-1.7321,8.0104,0;-3.4641,9.0104,0;-2.5981,8.5104,0;-.866,4.5104,0;-.866,7.5104,0;.866,4.5104,0;-4.3301,13.5208,0;-3.0981,7.6444,0;-4.3301,9.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.03,12.2739,0;-5.6303,12.2739,0;-3.0289,10.7694,0;-5.6314,10.7694,0;-.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;-1.4821,8.4434,0;-1.9821,7.5774,0;-3.7141,8.5774,0;-3.2141,9.4434,0;-2.3481,8.9434,0;-1.299,4.2604,0;-.433,7.7604,0;-4.7631,13.7708,0;-2.8481,7.2114,0;
Duplicates	CHEMBL107767_s0_p0;CHEMBL1201960_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107767_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107767_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107767_s0_p0.sdf