CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111072_s0_p7 (12012)

Formula C₁₅H₂₅N₂O₄

MW 297.37

InChIKey JKERKQLVPBRMRD-RBHCACQINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 12

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 -0.07

logP -0.1416

PSA 95.4

MR 81.6359

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.69522

PM7_Total_Energy_ev -3727.72013

PM7_Electronic_Energy_ev -28889.03627

PM7_Dipole_Debye 12.102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.522

PM7_LUMO_Energy_ev -3.352

PM7_COSMO_Area_square_ang 309.32

PM7_COSMO_Volue_cubic_ang 387.9

PM7_Electron_Affinity_ev 3.352

PM7_Ionization_Energy_ev 11.522

PM7_Energy_Gap_ev 8.17

PM7_Global_Hardness_ev 4.085

PM7_Global_Softness_ev 0.24479804161566707

PM7_Chemical_Potential_ev -7.437

PM7_Electronigativity_ev 7.437

PM7_Back_Donation_Energy_ev -1.02125

PM7_Electrophilicity_ev 6.76976364749082

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

SMILES c1cc(cc(c1)OCC(C[NH2+]CCNC(=O)C(C)C)O)O

Canonical_SMILES O[C@@H](COc1cccc(c1)O)C[NH2+]CCNC(=O)C(C)C

InChI 1/C15H24N2O4/c1-11(2)15(20)17-7-6-16-9-13(19)10-21-14-5-3-4-12(18)8-14/h3-5,8,11,13,16,18-19H,6-7,9-10H2,1-2H3,(H,17,20)/p+1/fC15H25N2O4/h16-17H/q+1

InChI_3D 1S/C15H24N2O4/c1-11(2)15(20)17-7-6-16-9-13(19)10-21-14-5-3-4-12(18)8-14/h3-5,8,11,13,16,18-19H,6-7,9-10H2,1-2H3,(H,17,20)/p+1/t13-/m1/s1

AuxInfo 1/1/N:8,9,1,2,3,11,10,4,12,13,14,5,15,6,7,17,16,19,20,18,21/E:(1,2)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;s10;;;s7s8s9;s12s13;s7s10;s11s12;d7;s5;s15;s6s13;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s20;s17;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-6.9282,6.0104,0;-8.2942,5.6444,0;-7.2942,7.3764,0;-5.1962,6.0104,0;-4.3301,5.5104,0;-2.5981,4.5104,0;-.866,3.5104,0;-7.7942,6.5104,0;-1.7321,4.0104,0;-6.0622,6.5104,0;-3.4641,5.0104,0;-6.9282,5.0104,0;1.7328,-.0038,0;-1.2321,4.8764,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.8612,5.3944,0;-8.7272,5.8944,0;-8.5442,5.2114,0;-7.7272,7.6264,0;-6.8612,7.1264,0;-7.0442,7.8094,0;-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;-8.2272,6.7604,0;-1.9821,3.5774,0;-6.0622,7.0104,0;-3.2141,5.4434,0;2.1662,.2456,0;-1.4821,5.3094,0;-3.7141,4.5774,0;

Duplicates CHEMBL111072_s0_p7;CHEMBL1201968_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111072_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111072_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111072_s0_p7.sdf

Formula	C₁₅H₂₅N₂O₄
MW	297.37
InChIKey	JKERKQLVPBRMRD-RBHCACQINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	12
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	-0.07
logP	-0.1416
PSA	95.4
MR	81.6359
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.69522
PM7_Total_Energy_ev	-3727.72013
PM7_Electronic_Energy_ev	-28889.03627
PM7_Dipole_Debye	12.102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.522
PM7_LUMO_Energy_ev	-3.352
PM7_COSMO_Area_square_ang	309.32
PM7_COSMO_Volue_cubic_ang	387.9
PM7_Electron_Affinity_ev	3.352
PM7_Ionization_Energy_ev	11.522
PM7_Energy_Gap_ev	8.17
PM7_Global_Hardness_ev	4.085
PM7_Global_Softness_ev	0.24479804161566707
PM7_Chemical_Potential_ev	-7.437
PM7_Electronigativity_ev	7.437
PM7_Back_Donation_Energy_ev	-1.02125
PM7_Electrophilicity_ev	6.76976364749082
OPENEYE_Name	[(2~{R})-2-hydroxy-3-(3-hydroxyphenoxy)propyl]-[2-(2-methylpropanoylamino)ethyl]ammonium
SMILES	c1cc(cc(c1)OCC(C[NH2+]CCNC(=O)C(C)C)O)O
Canonical_SMILES	O[C@@H](COc1cccc(c1)O)C[NH2+]CCNC(=O)C(C)C
InChI	1/C15H24N2O4/c1-11(2)15(20)17-7-6-16-9-13(19)10-21-14-5-3-4-12(18)8-14/h3-5,8,11,13,16,18-19H,6-7,9-10H2,1-2H3,(H,17,20)/p+1/fC15H25N2O4/h16-17H/q+1
InChI_3D	1S/C15H24N2O4/c1-11(2)15(20)17-7-6-16-9-13(19)10-21-14-5-3-4-12(18)8-14/h3-5,8,11,13,16,18-19H,6-7,9-10H2,1-2H3,(H,17,20)/p+1/t13-/m1/s1
AuxInfo	1/1/N:8,9,1,2,3,11,10,4,12,13,14,5,15,6,7,17,16,19,20,18,21/E:(1,2)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;s10;;;s7s8s9;s12s13;s7s10;s11s12;d7;s5;s15;s6s13;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s20;s17;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-6.9282,6.0104,0;-8.2942,5.6444,0;-7.2942,7.3764,0;-5.1962,6.0104,0;-4.3301,5.5104,0;-2.5981,4.5104,0;-.866,3.5104,0;-7.7942,6.5104,0;-1.7321,4.0104,0;-6.0622,6.5104,0;-3.4641,5.0104,0;-6.9282,5.0104,0;1.7328,-.0038,0;-1.2321,4.8764,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.8612,5.3944,0;-8.7272,5.8944,0;-8.5442,5.2114,0;-7.7272,7.6264,0;-6.8612,7.1264,0;-7.0442,7.8094,0;-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;-8.2272,6.7604,0;-1.9821,3.5774,0;-6.0622,7.0104,0;-3.2141,5.4434,0;2.1662,.2456,0;-1.4821,5.3094,0;-3.7141,4.5774,0;
Duplicates	CHEMBL111072_s0_p7;CHEMBL1201968_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111072_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111072_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111072_s0_p7.sdf