CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108987_s0_p0 (9624)

Formula C₁₄H₂₂N₂O₄

MW 282.34

InChIKey DLLLUDQIYAAFOG-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 6

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.86

logP 1.2748

PSA 101.82

MR 76.0682

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.16465

PM7_Total_Energy_ev -3570.89727

PM7_Electronic_Energy_ev -23602.7056

PM7_Dipole_Debye 3.81871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.217

PM7_LUMO_Energy_ev -0.111

PM7_COSMO_Area_square_ang 333.21

PM7_COSMO_Volue_cubic_ang 353.75

PM7_Electron_Affinity_ev 0.111

PM7_Ionization_Energy_ev 9.217

PM7_Energy_Gap_ev 9.106

PM7_Global_Hardness_ev 4.553

PM7_Global_Softness_ev 0.21963540522732264

PM7_Chemical_Potential_ev -4.664

PM7_Electronigativity_ev 4.664

PM7_Back_Donation_Energy_ev -1.13825

PM7_Electrophilicity_ev 2.3888530639139027

OPENEYE_Name ~{N}-[2-[[(2~{S})-2-(3,5-dihydroxyphenyl)-2-hydroxy-ethyl]amino]ethyl]-2-methyl-propanamide

SMILES c1c(cc(cc1O)O)C(CNCCNC(=O)C(C)C)O

Canonical_SMILES O=C(C(C)C)NCCNC[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)/f/h16H

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)/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:42cCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-6.9289,-.0113,0;-8.2944,-.3793,0;-7.297,1.3542,0;-5.1969,-.0088,0;-4.3301,-.5075,0;-2.5981,-.505,0;-1.7328,-.0038,0;-7.7957,.4874,0;-6.0636,.49,0;-3.4634,-1.0063,0;-6.9275,-1.0113,0;1.7328,-.0038,0;0,3.0104,0;-2.2341,.8615,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.8611,-.6287,0;-8.7278,-.1299,0;-8.5438,-.8127,0;-7.7303,1.6036,0;-6.8636,1.1048,0;-7.0476,1.7876,0;-5.4463,-.4422,0;-4.9475,.4246,0;-4.0808,-.0742,0;-4.5795,-.9409,0;-2.8487,-.0724,0;-2.3475,-.9377,0;-1.4822,-.4364,0;-8.2291,.7368,0;-6.0644,.99,0;-3.4627,-1.5063,0;2.1662,.2456,0;-.433,3.2604,0;-2.7341,.8608,0;

Duplicates CHEMBL108987_s0_p0;CHEMBL1201964_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108987_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108987_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108987_s0_p0.sdf

Formula	C₁₄H₂₂N₂O₄
MW	282.34
InChIKey	DLLLUDQIYAAFOG-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	6
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.86
logP	1.2748
PSA	101.82
MR	76.0682
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.16465
PM7_Total_Energy_ev	-3570.89727
PM7_Electronic_Energy_ev	-23602.7056
PM7_Dipole_Debye	3.81871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.217
PM7_LUMO_Energy_ev	-0.111
PM7_COSMO_Area_square_ang	333.21
PM7_COSMO_Volue_cubic_ang	353.75
PM7_Electron_Affinity_ev	0.111
PM7_Ionization_Energy_ev	9.217
PM7_Energy_Gap_ev	9.106
PM7_Global_Hardness_ev	4.553
PM7_Global_Softness_ev	0.21963540522732264
PM7_Chemical_Potential_ev	-4.664
PM7_Electronigativity_ev	4.664
PM7_Back_Donation_Energy_ev	-1.13825
PM7_Electrophilicity_ev	2.3888530639139027
OPENEYE_Name	~{N}-[2-[[(2~{S})-2-(3,5-dihydroxyphenyl)-2-hydroxy-ethyl]amino]ethyl]-2-methyl-propanamide
SMILES	c1c(cc(cc1O)O)C(CNCCNC(=O)C(C)C)O
Canonical_SMILES	O=C(C(C)C)NCCNC[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)/f/h16H
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)/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:42cCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-6.9289,-.0113,0;-8.2944,-.3793,0;-7.297,1.3542,0;-5.1969,-.0088,0;-4.3301,-.5075,0;-2.5981,-.505,0;-1.7328,-.0038,0;-7.7957,.4874,0;-6.0636,.49,0;-3.4634,-1.0063,0;-6.9275,-1.0113,0;1.7328,-.0038,0;0,3.0104,0;-2.2341,.8615,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.8611,-.6287,0;-8.7278,-.1299,0;-8.5438,-.8127,0;-7.7303,1.6036,0;-6.8636,1.1048,0;-7.0476,1.7876,0;-5.4463,-.4422,0;-4.9475,.4246,0;-4.0808,-.0742,0;-4.5795,-.9409,0;-2.8487,-.0724,0;-2.3475,-.9377,0;-1.4822,-.4364,0;-8.2291,.7368,0;-6.0644,.99,0;-3.4627,-1.5063,0;2.1662,.2456,0;-.433,3.2604,0;-2.7341,.8608,0;
Duplicates	CHEMBL108987_s0_p0;CHEMBL1201964_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108987_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108987_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108987_s0_p0.sdf