CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109766_s0_p7 (10519)

Formula C₁₉H₂₆N₃O₄

MW 360.43

InChIKey JBORCKKRBVEGMN-DJPXIMNNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.57

logP 0.9765

PSA 107.43

MR 99.6996

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.37958

PM7_Total_Energy_ev -4418.08007

PM7_Electronic_Energy_ev -38525.98124

PM7_Dipole_Debye 8.04883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.48

PM7_LUMO_Energy_ev -3

PM7_COSMO_Area_square_ang 343.17

PM7_COSMO_Volue_cubic_ang 453.4

PM7_Electron_Affinity_ev 3

PM7_Ionization_Energy_ev 11.48

PM7_Energy_Gap_ev 8.48

PM7_Global_Hardness_ev 4.24

PM7_Global_Softness_ev 0.2358490566037736

PM7_Chemical_Potential_ev -7.24

PM7_Electronigativity_ev 7.24

PM7_Back_Donation_Energy_ev -1.06

PM7_Electrophilicity_ev 6.181320754716981

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

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

Canonical_SMILES O[C@H](COc1ccc(cc1)O)C[NH2+]CCNC(=O)NCc1ccccc1

InChI 1/C19H25N3O4/c23-16-6-8-18(9-7-16)26-14-17(24)13-20-10-11-21-19(25)22-12-15-4-2-1-3-5-15/h1-9,17,20,23-24H,10-14H2,(H2,21,22,25)/p+1/fC19H26N3O4/h20-22H/q+1

InChI_3D 1S/C19H25N3O4/c23-16-6-8-18(9-7-16)26-14-17(24)13-20-10-11-21-19(25)22-12-15-4-2-1-3-5-15/h1-9,17,20,23-24H,10-14H2,(H2,21,22,25)/p+1/t17-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,16,15,14,17,18,10,11,19,12,13,22,21,20,24,25,23,26/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s10;;s15;;;s17s18;s13s14;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;s22;s24;s25;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;8.6707,7.0027,0;9.5382,8.5052,0;7.8002,7.5053,0;8.6677,9.0078,0;0,2.0104,0;9.5353,7.5052,0;7.7942,8.5104,0;.866,4.5104,0;0,3.0104,0;1.7321,6.0104,0;2.5981,6.5104,0;4.3301,7.5104,0;6.0622,8.5104,0;5.1962,8.0104,0;0,4.0104,0;.866,5.5104,0;3.4641,7.0104,0;1.7321,4.0104,0;10.4013,7.0052,0;4.6962,8.8764,0;6.9282,9.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.6714,6.5027,0;9.9716,8.7546,0;7.3679,7.254,0;8.6691,9.5078,0;-.5,3.0104,0;.5,3.0104,0;1.9821,5.5774,0;1.4821,6.4434,0;2.3481,6.9434,0;2.8481,6.0774,0;4.5801,7.0774,0;4.0801,7.9434,0;5.8122,8.9434,0;6.3122,8.0774,0;5.4462,7.5774,0;-.433,4.2604,0;.433,5.7604,0;3.2141,7.4434,0;10.8343,7.2552,0;4.1962,8.8764,0;3.7141,6.5774,0;

Duplicates CHEMBL109766_s0_p7;CHEMBL1743669_m1_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109766_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109766_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109766_s0_p7.sdf

Formula	C₁₉H₂₆N₃O₄
MW	360.43
InChIKey	JBORCKKRBVEGMN-DJPXIMNNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.57
logP	0.9765
PSA	107.43
MR	99.6996
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.37958
PM7_Total_Energy_ev	-4418.08007
PM7_Electronic_Energy_ev	-38525.98124
PM7_Dipole_Debye	8.04883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.48
PM7_LUMO_Energy_ev	-3
PM7_COSMO_Area_square_ang	343.17
PM7_COSMO_Volue_cubic_ang	453.4
PM7_Electron_Affinity_ev	3
PM7_Ionization_Energy_ev	11.48
PM7_Energy_Gap_ev	8.48
PM7_Global_Hardness_ev	4.24
PM7_Global_Softness_ev	0.2358490566037736
PM7_Chemical_Potential_ev	-7.24
PM7_Electronigativity_ev	7.24
PM7_Back_Donation_Energy_ev	-1.06
PM7_Electrophilicity_ev	6.181320754716981
OPENEYE_Name	2-(benzylcarbamoylamino)ethyl-[(2~{S})-2-hydroxy-3-(4-hydroxyphenoxy)propyl]ammonium
SMILES	c1ccc(cc1)CNC(=O)NCC[NH2+]CC(COc2ccc(cc2)O)O
Canonical_SMILES	O[C@H](COc1ccc(cc1)O)C[NH2+]CCNC(=O)NCc1ccccc1
InChI	1/C19H25N3O4/c23-16-6-8-18(9-7-16)26-14-17(24)13-20-10-11-21-19(25)22-12-15-4-2-1-3-5-15/h1-9,17,20,23-24H,10-14H2,(H2,21,22,25)/p+1/fC19H26N3O4/h20-22H/q+1
InChI_3D	1S/C19H25N3O4/c23-16-6-8-18(9-7-16)26-14-17(24)13-20-10-11-21-19(25)22-12-15-4-2-1-3-5-15/h1-9,17,20,23-24H,10-14H2,(H2,21,22,25)/p+1/t17-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,16,15,14,17,18,10,11,19,12,13,22,21,20,24,25,23,26/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s10;;s15;;;s17s18;s13s14;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;s22;s24;s25;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;8.6707,7.0027,0;9.5382,8.5052,0;7.8002,7.5053,0;8.6677,9.0078,0;0,2.0104,0;9.5353,7.5052,0;7.7942,8.5104,0;.866,4.5104,0;0,3.0104,0;1.7321,6.0104,0;2.5981,6.5104,0;4.3301,7.5104,0;6.0622,8.5104,0;5.1962,8.0104,0;0,4.0104,0;.866,5.5104,0;3.4641,7.0104,0;1.7321,4.0104,0;10.4013,7.0052,0;4.6962,8.8764,0;6.9282,9.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.6714,6.5027,0;9.9716,8.7546,0;7.3679,7.254,0;8.6691,9.5078,0;-.5,3.0104,0;.5,3.0104,0;1.9821,5.5774,0;1.4821,6.4434,0;2.3481,6.9434,0;2.8481,6.0774,0;4.5801,7.0774,0;4.0801,7.9434,0;5.8122,8.9434,0;6.3122,8.0774,0;5.4462,7.5774,0;-.433,4.2604,0;.433,5.7604,0;3.2141,7.4434,0;10.8343,7.2552,0;4.1962,8.8764,0;3.7141,6.5774,0;
Duplicates	CHEMBL109766_s0_p7;CHEMBL1743669_m1_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109766_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109766_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109766_s0_p7.sdf