CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193526_s0_p0_t0 (106856)

Formula C₁₄H₂₀N₂O₄

MW 280.32

InChIKey OOBIPIXEFDBKDI-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.01

logP 1.7805

PSA 108.3

MR 78.209

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.11809

PM7_Total_Energy_ev -3542.04191

PM7_Electronic_Energy_ev -22995.3695

PM7_Dipole_Debye 3.83034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.732

PM7_LUMO_Energy_ev -0.668

PM7_COSMO_Area_square_ang 327.94

PM7_COSMO_Volue_cubic_ang 344.05

PM7_Electron_Affinity_ev 0.668

PM7_Ionization_Energy_ev 8.732

PM7_Energy_Gap_ev 8.064

PM7_Global_Hardness_ev 4.032

PM7_Global_Softness_ev 0.24801587301587302

PM7_Chemical_Potential_ev -4.7

PM7_Electronigativity_ev 4.7

PM7_Back_Donation_Energy_ev -1.008

PM7_Electrophilicity_ev 2.7393353174603177

OPENEYE_Name (~{E},1~{Z})-~{N}-[(3~{S})-4-amino-3-hydroxy-butyl]-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enimidic acid

SMILES c1cc(c(cc1C=CC(=NCCC(CN)O)O)OC)O

Canonical_SMILES NC[C@H](CC/N=C(/C=C/c1ccc(c(c1)OC)O)O)O

InChI 1/C14H20N2O4/c1-20-13-8-10(2-4-12(13)18)3-5-14(19)16-7-6-11(17)9-15/h2-5,8,11,17-18H,6-7,9,15H2,1H3,(H,16,19)/f/h19H

InChI_3D 1S/C14H20N2O4/c1-20-13-8-10(2-4-12(13)18)3-5-14(19)16-7-6-11(17)9-15/h2-5,8,11,17-18H,6-7,9,15H2,1H3,(H,16,19)/b5-3+/t11-/m0/s1

AuxInfo 1/1/N:10,1,7,2,8,11,12,3,13,4,14,5,6,9,16,15,19,17,18,20/F:m/rA:40cCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;s11;;s11s13;w9s12;s13;s5;s9;s14;s6s10;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;.866,3.5104,0;5.194,-2.0088,0;4.3287,-1.5075,0;6.9246,-3.0113,0;6.0593,-2.51,0;3.4634,-1.0063,0;7.7899,-3.5125,0;-1.735,2.0001,0;4.3316,.4925,0;6.5606,-1.6447,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;5.4446,-1.5761,0;4.9434,-2.4414,0;4.0781,-1.9402,0;4.5793,-1.0749,0;7.1752,-2.5786,0;6.674,-3.4439,0;5.8087,-2.9427,0;8.2233,-3.2632,0;7.7892,-4.0125,0;-2.1673,1.7489,0;4.7642,.2418,0;6.3112,-1.2114,0;

Duplicates ChEBI193526_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193526_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193526_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193526_s0_p0_t0.sdf

Formula	C₁₄H₂₀N₂O₄
MW	280.32
InChIKey	OOBIPIXEFDBKDI-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.01
logP	1.7805
PSA	108.3
MR	78.209
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.11809
PM7_Total_Energy_ev	-3542.04191
PM7_Electronic_Energy_ev	-22995.3695
PM7_Dipole_Debye	3.83034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.732
PM7_LUMO_Energy_ev	-0.668
PM7_COSMO_Area_square_ang	327.94
PM7_COSMO_Volue_cubic_ang	344.05
PM7_Electron_Affinity_ev	0.668
PM7_Ionization_Energy_ev	8.732
PM7_Energy_Gap_ev	8.064
PM7_Global_Hardness_ev	4.032
PM7_Global_Softness_ev	0.24801587301587302
PM7_Chemical_Potential_ev	-4.7
PM7_Electronigativity_ev	4.7
PM7_Back_Donation_Energy_ev	-1.008
PM7_Electrophilicity_ev	2.7393353174603177
OPENEYE_Name	(~{E},1~{Z})-~{N}-[(3~{S})-4-amino-3-hydroxy-butyl]-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enimidic acid
SMILES	c1cc(c(cc1C=CC(=NCCC(CN)O)O)OC)O
Canonical_SMILES	NC[C@H](CC/N=C(/C=C/c1ccc(c(c1)OC)O)O)O
InChI	1/C14H20N2O4/c1-20-13-8-10(2-4-12(13)18)3-5-14(19)16-7-6-11(17)9-15/h2-5,8,11,17-18H,6-7,9,15H2,1H3,(H,16,19)/f/h19H
InChI_3D	1S/C14H20N2O4/c1-20-13-8-10(2-4-12(13)18)3-5-14(19)16-7-6-11(17)9-15/h2-5,8,11,17-18H,6-7,9,15H2,1H3,(H,16,19)/b5-3+/t11-/m0/s1
AuxInfo	1/1/N:10,1,7,2,8,11,12,3,13,4,14,5,6,9,16,15,19,17,18,20/F:m/rA:40cCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;s11;;s11s13;w9s12;s13;s5;s9;s14;s6s10;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;.866,3.5104,0;5.194,-2.0088,0;4.3287,-1.5075,0;6.9246,-3.0113,0;6.0593,-2.51,0;3.4634,-1.0063,0;7.7899,-3.5125,0;-1.735,2.0001,0;4.3316,.4925,0;6.5606,-1.6447,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;5.4446,-1.5761,0;4.9434,-2.4414,0;4.0781,-1.9402,0;4.5793,-1.0749,0;7.1752,-2.5786,0;6.674,-3.4439,0;5.8087,-2.9427,0;8.2233,-3.2632,0;7.7892,-4.0125,0;-2.1673,1.7489,0;4.7642,.2418,0;6.3112,-1.2114,0;
Duplicates	ChEBI193526_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193526_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193526_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193526_s0_p0_t0.sdf