CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108987_s0_p7 (9625)

Formula C₁₄H₂₃N₂O₄

MW 283.35

InChIKey DLLLUDQIYAAFOG-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 -0.86

logP -0.1423

PSA 106.4

MR 77.3259

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.65283

PM7_Total_Energy_ev -3578.54356

PM7_Electronic_Energy_ev -24885.59292

PM7_Dipole_Debye 8.99068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.901

PM7_LUMO_Energy_ev -3.252

PM7_COSMO_Area_square_ang 325.75

PM7_COSMO_Volue_cubic_ang 353.61

PM7_Electron_Affinity_ev 3.252

PM7_Ionization_Energy_ev 11.901

PM7_Energy_Gap_ev 8.649

PM7_Global_Hardness_ev 4.3245

PM7_Global_Softness_ev 0.23124060585038733

PM7_Chemical_Potential_ev -7.5765

PM7_Electronigativity_ev 7.5765

PM7_Back_Donation_Energy_ev -1.081125

PM7_Electrophilicity_ev 6.6369929760665975

OPENEYE_Name [(2~{S})-2-(3,5-dihydroxyphenyl)-2-hydroxy-ethyl]-[2-(2-methylpropanoylamino)ethyl]ammonium

SMILES c1c(cc(cc1O)O)C(C[NH2+]CCNC(=O)C(C)C)O

Canonical_SMILES O=C(C(C)C)NCC[NH2+]C[C@H](c1cc(O)cc(c1)O)O

InChI 1/C14H22N2O4/c1-9(2)14(20)16-4-3-15-8-13(19)10-5-11(17)7-12(18)6-10/h5-7,9,13,15,17-19H,3-4,8H2,1-2H3,(H,16,20)/p+1/fC14H23N2O4/h15-16H/q+1

InChI_3D 1S/C14H22N2O4/c1-9(2)14(20)16-4-3-15-8-13(19)10-5-11(17)7-12(18)6-10/h5-7,9,13,15,17-19H,3-4,8H2,1-2H3,(H,16,20)/p+1/t13-/m1/s1

AuxInfo 1/1/N:8,9,11,10,1,2,3,12,14,4,5,6,13,7,16,15,18,19,20,17/E:(1,2)(5,6)(11,12)(17,18)/F:m/E:m/rA:43cCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;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:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-6.0578,-3.51,0;-6.4219,-4.8766,0;-7.4244,-3.146,0;-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;1.7328,-.0038,0;0,3.0104,0;-1.2315,-.8691,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.9892,-4.626,0;-6.8545,-5.1272,0;-6.1713,-5.3092,0;-7.857,-3.3966,0;-6.9917,-2.8954,0;-7.675,-2.7133,0;-4.9434,-2.4414,0;-5.4446,-1.5761,0;-4.0781,-1.9402,0;-4.5793,-1.0749,0;-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;2.1662,.2456,0;-.433,3.2604,0;-1.4809,-1.3024,0;-3.2128,-1.4389,0;

Duplicates CHEMBL108987_s0_p7;CHEMBL1201964_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108987_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108987_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108987_s0_p7.sdf

Formula	C₁₄H₂₃N₂O₄
MW	283.35
InChIKey	DLLLUDQIYAAFOG-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	-0.86
logP	-0.1423
PSA	106.4
MR	77.3259
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.65283
PM7_Total_Energy_ev	-3578.54356
PM7_Electronic_Energy_ev	-24885.59292
PM7_Dipole_Debye	8.99068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.901
PM7_LUMO_Energy_ev	-3.252
PM7_COSMO_Area_square_ang	325.75
PM7_COSMO_Volue_cubic_ang	353.61
PM7_Electron_Affinity_ev	3.252
PM7_Ionization_Energy_ev	11.901
PM7_Energy_Gap_ev	8.649
PM7_Global_Hardness_ev	4.3245
PM7_Global_Softness_ev	0.23124060585038733
PM7_Chemical_Potential_ev	-7.5765
PM7_Electronigativity_ev	7.5765
PM7_Back_Donation_Energy_ev	-1.081125
PM7_Electrophilicity_ev	6.6369929760665975
OPENEYE_Name	[(2~{S})-2-(3,5-dihydroxyphenyl)-2-hydroxy-ethyl]-[2-(2-methylpropanoylamino)ethyl]ammonium
SMILES	c1c(cc(cc1O)O)C(C[NH2+]CCNC(=O)C(C)C)O
Canonical_SMILES	O=C(C(C)C)NCC[NH2+]C[C@H](c1cc(O)cc(c1)O)O
InChI	1/C14H22N2O4/c1-9(2)14(20)16-4-3-15-8-13(19)10-5-11(17)7-12(18)6-10/h5-7,9,13,15,17-19H,3-4,8H2,1-2H3,(H,16,20)/p+1/fC14H23N2O4/h15-16H/q+1
InChI_3D	1S/C14H22N2O4/c1-9(2)14(20)16-4-3-15-8-13(19)10-5-11(17)7-12(18)6-10/h5-7,9,13,15,17-19H,3-4,8H2,1-2H3,(H,16,20)/p+1/t13-/m1/s1
AuxInfo	1/1/N:8,9,11,10,1,2,3,12,14,4,5,6,13,7,16,15,18,19,20,17/E:(1,2)(5,6)(11,12)(17,18)/F:m/E:m/rA:43cCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;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:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-6.0578,-3.51,0;-6.4219,-4.8766,0;-7.4244,-3.146,0;-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;1.7328,-.0038,0;0,3.0104,0;-1.2315,-.8691,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.9892,-4.626,0;-6.8545,-5.1272,0;-6.1713,-5.3092,0;-7.857,-3.3966,0;-6.9917,-2.8954,0;-7.675,-2.7133,0;-4.9434,-2.4414,0;-5.4446,-1.5761,0;-4.0781,-1.9402,0;-4.5793,-1.0749,0;-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;2.1662,.2456,0;-.433,3.2604,0;-1.4809,-1.3024,0;-3.2128,-1.4389,0;
Duplicates	CHEMBL108987_s0_p7;CHEMBL1201964_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108987_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108987_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108987_s0_p7.sdf