CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111524_s0_p7 (12560)

Formula C₁₄H₂₃N₂O₄

MW 283.35

InChIKey GKIGSXSLGFOQCN-ZZZOLVCINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 6

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.64

logP -0.1423

PSA 106.4

MR 77.3259

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.64901

PM7_Total_Energy_ev -3578.23351

PM7_Electronic_Energy_ev -24873.36833

PM7_Dipole_Debye 10.25613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.459

PM7_LUMO_Energy_ev -3.146

PM7_COSMO_Area_square_ang 325.26

PM7_COSMO_Volue_cubic_ang 353.01

PM7_Electron_Affinity_ev 3.146

PM7_Ionization_Energy_ev 11.459

PM7_Energy_Gap_ev 8.313

PM7_Global_Hardness_ev 4.1565

PM7_Global_Softness_ev 0.24058703235895584

PM7_Chemical_Potential_ev -7.3025

PM7_Electronigativity_ev 7.3025

PM7_Back_Donation_Energy_ev -1.039125

PM7_Electrophilicity_ev 6.414832942379406

OPENEYE_Name [(2~{S})-2-(3,4-dihydroxyphenyl)-2-hydroxy-ethyl]-[2-(2-methylpropanoylamino)ethyl]ammonium

SMILES c1cc(c(cc1C(C[NH2+]CCNC(=O)C(C)C)O)O)O

Canonical_SMILES O=C(C(C)C)NCC[NH2+]C[C@H](c1ccc(c(c1)O)O)O

InChI 1/C14H22N2O4/c1-9(2)14(20)16-6-5-15-8-13(19)10-3-4-11(17)12(18)7-10/h3-4,7,9,13,15,17-19H,5-6,8H2,1-2H3,(H,16,20)/p+1/fC14H23N2O4/h15-16H/q+1

InChI_3D 1S/C14H22N2O4/c1-9(2)14(20)16-6-5-15-8-13(19)10-3-4-11(17)12(18)7-10/h3-4,7,9,13,15,17-19H,5-6,8H2,1-2H3,(H,16,20)/p+1/t13-/m1/s1

AuxInfo 1/1/N:8,9,1,2,11,10,3,12,14,4,5,6,13,7,16,15,18,19,20,17/E:(1,2)/F:m/E:m/rA:43cCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s10;;s4s12;s7s8s9;s7s10;s11s12;d7;s5;s6;s13;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s19;s20;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;6.0578,-3.51,0;7.4244,-3.146,0;6.4219,-4.8766,0;5.194,-2.0088,0;4.3287,-1.5075,0;2.5981,-.505,0;1.7328,-.0038,0;6.9231,-4.0113,0;6.0593,-2.51,0;3.4634,-1.0063,0;5.1911,-4.0088,0;-1.735,2.0001,0;0,3.0104,0;1.2315,-.8691,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.9918,-2.8954,0;7.857,-3.3966,0;7.675,-2.7133,0;6.8545,-5.1272,0;5.9892,-4.626,0;6.1713,-5.3092,0;4.9434,-2.4414,0;5.4446,-1.5761,0;4.5793,-1.0749,0;4.0781,-1.9402,0;2.3475,-.9377,0;2.8487,-.0724,0;1.9834,.4289,0;7.3558,-4.2619,0;6.4927,-2.2607,0;3.714,-.5736,0;-2.1673,1.7489,0;-.433,3.2604,0;1.4809,-1.3024,0;3.2128,-1.4389,0;

Duplicates CHEMBL111524_s0_p7;CHEMBL1201972_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111524_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111524_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111524_s0_p7.sdf

Formula	C₁₄H₂₃N₂O₄
MW	283.35
InChIKey	GKIGSXSLGFOQCN-ZZZOLVCINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	6
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.64
logP	-0.1423
PSA	106.4
MR	77.3259
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.64901
PM7_Total_Energy_ev	-3578.23351
PM7_Electronic_Energy_ev	-24873.36833
PM7_Dipole_Debye	10.25613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.459
PM7_LUMO_Energy_ev	-3.146
PM7_COSMO_Area_square_ang	325.26
PM7_COSMO_Volue_cubic_ang	353.01
PM7_Electron_Affinity_ev	3.146
PM7_Ionization_Energy_ev	11.459
PM7_Energy_Gap_ev	8.313
PM7_Global_Hardness_ev	4.1565
PM7_Global_Softness_ev	0.24058703235895584
PM7_Chemical_Potential_ev	-7.3025
PM7_Electronigativity_ev	7.3025
PM7_Back_Donation_Energy_ev	-1.039125
PM7_Electrophilicity_ev	6.414832942379406
OPENEYE_Name	[(2~{S})-2-(3,4-dihydroxyphenyl)-2-hydroxy-ethyl]-[2-(2-methylpropanoylamino)ethyl]ammonium
SMILES	c1cc(c(cc1C(C[NH2+]CCNC(=O)C(C)C)O)O)O
Canonical_SMILES	O=C(C(C)C)NCC[NH2+]C[C@H](c1ccc(c(c1)O)O)O
InChI	1/C14H22N2O4/c1-9(2)14(20)16-6-5-15-8-13(19)10-3-4-11(17)12(18)7-10/h3-4,7,9,13,15,17-19H,5-6,8H2,1-2H3,(H,16,20)/p+1/fC14H23N2O4/h15-16H/q+1
InChI_3D	1S/C14H22N2O4/c1-9(2)14(20)16-6-5-15-8-13(19)10-3-4-11(17)12(18)7-10/h3-4,7,9,13,15,17-19H,5-6,8H2,1-2H3,(H,16,20)/p+1/t13-/m1/s1
AuxInfo	1/1/N:8,9,1,2,11,10,3,12,14,4,5,6,13,7,16,15,18,19,20,17/E:(1,2)/F:m/E:m/rA:43cCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s10;;s4s12;s7s8s9;s7s10;s11s12;d7;s5;s6;s13;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s19;s20;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;6.0578,-3.51,0;7.4244,-3.146,0;6.4219,-4.8766,0;5.194,-2.0088,0;4.3287,-1.5075,0;2.5981,-.505,0;1.7328,-.0038,0;6.9231,-4.0113,0;6.0593,-2.51,0;3.4634,-1.0063,0;5.1911,-4.0088,0;-1.735,2.0001,0;0,3.0104,0;1.2315,-.8691,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.9918,-2.8954,0;7.857,-3.3966,0;7.675,-2.7133,0;6.8545,-5.1272,0;5.9892,-4.626,0;6.1713,-5.3092,0;4.9434,-2.4414,0;5.4446,-1.5761,0;4.5793,-1.0749,0;4.0781,-1.9402,0;2.3475,-.9377,0;2.8487,-.0724,0;1.9834,.4289,0;7.3558,-4.2619,0;6.4927,-2.2607,0;3.714,-.5736,0;-2.1673,1.7489,0;-.433,3.2604,0;1.4809,-1.3024,0;3.2128,-1.4389,0;
Duplicates	CHEMBL111524_s0_p7;CHEMBL1201972_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111524_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111524_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111524_s0_p7.sdf