CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189774_p7 (103921)

Formula C₁₃H₂₁N₂O₃

MW 253.32

InChIKey YENOAGRCWVRUBZ-OLOJUAEUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.02

logP 0.5596

PSA 97.2

MR 71.2628

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.468

PM7_Total_Energy_ev -3133.08804

PM7_Electronic_Energy_ev -22750.37081

PM7_Dipole_Debye 10.51743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.29

PM7_LUMO_Energy_ev -3.278

PM7_COSMO_Area_square_ang 261.79

PM7_COSMO_Volue_cubic_ang 321.92

PM7_Electron_Affinity_ev 3.278

PM7_Ionization_Energy_ev 12.29

PM7_Energy_Gap_ev 9.012

PM7_Global_Hardness_ev 4.506

PM7_Global_Softness_ev 0.22192632046160674

PM7_Chemical_Potential_ev -7.784

PM7_Electronigativity_ev 7.784

PM7_Back_Donation_Energy_ev -1.1265

PM7_Electrophilicity_ev 6.7233306702174875

OPENEYE_Name 4-[3-(3,4-dihydroxyphenyl)propanoylamino]butylammonium

SMILES c1cc(c(cc1CCC(=O)NCCCC[NH3+])O)O

Canonical_SMILES [NH3+]CCCCNC(=O)CCc1ccc(c(c1)O)O

InChI 1/C13H20N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3,5,9,16-17H,1-2,4,6-8,14H2,(H,15,18)/p+1/fC13H21N2O3/h14-15H/q+1

InChI_3D 1S/C13H20N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3,5,9,16-17H,1-2,4,6-8,14H2,(H,15,18)/p+1

AuxInfo 1/1/N:10,11,1,8,2,9,12,13,3,4,5,6,7,14,15,17,18,16/F:m/rA:39nCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s7s8;;s10;s10;s11;s12;s7s13;d7;s5;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s18;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;4.3345,2.4925,0;4.333,1.4925,0;4.3359,3.4925,0;4.3316,.4925,0;4.3374,4.4925,0;4.3301,-.5075,0;3.4619,-2.0063,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;4.8345,2.4917,0;3.8345,2.4932,0;3.833,1.4932,0;4.833,1.4917,0;4.8359,3.4917,0;3.836,3.4932,0;3.8316,.4932,0;4.8316,.4918,0;4.8374,4.4917,0;3.8374,4.4932,0;4.7628,-.7582,0;-2.1673,1.7489,0;-.433,3.2604,0;4.3381,4.9925,0;

Duplicates ChEBI189774_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189774_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189774_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189774_p7.sdf

Formula	C₁₃H₂₁N₂O₃
MW	253.32
InChIKey	YENOAGRCWVRUBZ-OLOJUAEUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.02
logP	0.5596
PSA	97.2
MR	71.2628
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.468
PM7_Total_Energy_ev	-3133.08804
PM7_Electronic_Energy_ev	-22750.37081
PM7_Dipole_Debye	10.51743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.29
PM7_LUMO_Energy_ev	-3.278
PM7_COSMO_Area_square_ang	261.79
PM7_COSMO_Volue_cubic_ang	321.92
PM7_Electron_Affinity_ev	3.278
PM7_Ionization_Energy_ev	12.29
PM7_Energy_Gap_ev	9.012
PM7_Global_Hardness_ev	4.506
PM7_Global_Softness_ev	0.22192632046160674
PM7_Chemical_Potential_ev	-7.784
PM7_Electronigativity_ev	7.784
PM7_Back_Donation_Energy_ev	-1.1265
PM7_Electrophilicity_ev	6.7233306702174875
OPENEYE_Name	4-[3-(3,4-dihydroxyphenyl)propanoylamino]butylammonium
SMILES	c1cc(c(cc1CCC(=O)NCCCC[NH3+])O)O
Canonical_SMILES	[NH3+]CCCCNC(=O)CCc1ccc(c(c1)O)O
InChI	1/C13H20N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3,5,9,16-17H,1-2,4,6-8,14H2,(H,15,18)/p+1/fC13H21N2O3/h14-15H/q+1
InChI_3D	1S/C13H20N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3,5,9,16-17H,1-2,4,6-8,14H2,(H,15,18)/p+1
AuxInfo	1/1/N:10,11,1,8,2,9,12,13,3,4,5,6,7,14,15,17,18,16/F:m/rA:39nCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s7s8;;s10;s10;s11;s12;s7s13;d7;s5;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s18;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;4.3345,2.4925,0;4.333,1.4925,0;4.3359,3.4925,0;4.3316,.4925,0;4.3374,4.4925,0;4.3301,-.5075,0;3.4619,-2.0063,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;4.8345,2.4917,0;3.8345,2.4932,0;3.833,1.4932,0;4.833,1.4917,0;4.8359,3.4917,0;3.836,3.4932,0;3.8316,.4932,0;4.8316,.4918,0;4.8374,4.4917,0;3.8374,4.4932,0;4.7628,-.7582,0;-2.1673,1.7489,0;-.433,3.2604,0;4.3381,4.9925,0;
Duplicates	ChEBI189774_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189774_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189774_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189774_p7.sdf