CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186625_p7 (101137)

Formula C₁₄H₂₃N₂O₃

MW 267.35

InChIKey DDSIZVYRTNDIJL-PMFOFUAINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.72

logP 0.8626

PSA 86.2

MR 75.7318

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.36925

PM7_Total_Energy_ev -3282.61978

PM7_Electronic_Energy_ev -24590.14758

PM7_Dipole_Debye 11.97742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.917

PM7_LUMO_Energy_ev -3.209

PM7_COSMO_Area_square_ang 284.99

PM7_COSMO_Volue_cubic_ang 344.3

PM7_Electron_Affinity_ev 3.209

PM7_Ionization_Energy_ev 11.917

PM7_Energy_Gap_ev 8.708

PM7_Global_Hardness_ev 4.354

PM7_Global_Softness_ev 0.2296738631143776

PM7_Chemical_Potential_ev -7.563

PM7_Electronigativity_ev 7.563

PM7_Back_Donation_Energy_ev -1.0885

PM7_Electrophilicity_ev 6.568554088194763

OPENEYE_Name 4-[3-(4-hydroxy-3-methoxy-phenyl)propanoylamino]butylammonium

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

Canonical_SMILES COc1cc(CCC(=O)NCCCC[NH3+])ccc1O

InChI 1/C14H22N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4,6,10,17H,2-3,5,7-9,15H2,1H3,(H,16,18)/p+1/fC14H23N2O3/h15-16H/q+1

InChI_3D 1S/C14H22N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4,6,10,17H,2-3,5,7-9,15H2,1H3,(H,16,18)/p+1

AuxInfo 1/1/N:8,11,12,1,9,2,10,13,14,3,4,5,6,7,15,16,18,17,19/F:m/rA:42nCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7s9;;s11;s11;s12;s13;s7s14;d7;s5;s6s8;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s15;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;.866,3.5104,0;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;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;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;4.3381,4.9925,0;

Duplicates ChEBI186625_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186625_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186625_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186625_p7.sdf

Formula	C₁₄H₂₃N₂O₃
MW	267.35
InChIKey	DDSIZVYRTNDIJL-PMFOFUAINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.72
logP	0.8626
PSA	86.2
MR	75.7318
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.36925
PM7_Total_Energy_ev	-3282.61978
PM7_Electronic_Energy_ev	-24590.14758
PM7_Dipole_Debye	11.97742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.917
PM7_LUMO_Energy_ev	-3.209
PM7_COSMO_Area_square_ang	284.99
PM7_COSMO_Volue_cubic_ang	344.3
PM7_Electron_Affinity_ev	3.209
PM7_Ionization_Energy_ev	11.917
PM7_Energy_Gap_ev	8.708
PM7_Global_Hardness_ev	4.354
PM7_Global_Softness_ev	0.2296738631143776
PM7_Chemical_Potential_ev	-7.563
PM7_Electronigativity_ev	7.563
PM7_Back_Donation_Energy_ev	-1.0885
PM7_Electrophilicity_ev	6.568554088194763
OPENEYE_Name	4-[3-(4-hydroxy-3-methoxy-phenyl)propanoylamino]butylammonium
SMILES	c1cc(c(cc1CCC(=O)NCCCC[NH3+])OC)O
Canonical_SMILES	COc1cc(CCC(=O)NCCCC[NH3+])ccc1O
InChI	1/C14H22N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4,6,10,17H,2-3,5,7-9,15H2,1H3,(H,16,18)/p+1/fC14H23N2O3/h15-16H/q+1
InChI_3D	1S/C14H22N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4,6,10,17H,2-3,5,7-9,15H2,1H3,(H,16,18)/p+1
AuxInfo	1/1/N:8,11,12,1,9,2,10,13,14,3,4,5,6,7,15,16,18,17,19/F:m/rA:42nCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7s9;;s11;s11;s12;s13;s7s14;d7;s5;s6s8;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s15;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;.866,3.5104,0;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;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;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;4.3381,4.9925,0;
Duplicates	ChEBI186625_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186625_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186625_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186625_p7.sdf