CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190315_p7 (104397)

Formula C₁₃H₂₁N₂O₂

MW 237.32

InChIKey URDRVJQAISYYTA-OFJZQECJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.64

logP 0.854

PSA 76.97

MR 69.2398

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.31152

PM7_Total_Energy_ev -2837.99365

PM7_Electronic_Energy_ev -18649.4179

PM7_Dipole_Debye 17.79675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.094

PM7_LUMO_Energy_ev -2.846

PM7_COSMO_Area_square_ang 286.52

PM7_COSMO_Volue_cubic_ang 307.92

PM7_Electron_Affinity_ev 2.846

PM7_Ionization_Energy_ev 11.094

PM7_Energy_Gap_ev 8.248

PM7_Global_Hardness_ev 4.124

PM7_Global_Softness_ev 0.24248302618816683

PM7_Chemical_Potential_ev -6.97

PM7_Electronigativity_ev 6.97

PM7_Back_Donation_Energy_ev -1.031

PM7_Electrophilicity_ev 5.890021823472357

OPENEYE_Name 4-[3-(4-hydroxyphenyl)propanoylamino]butylammonium

SMILES c1cc(ccc1CCC(=O)NCCCC[NH3+])O

Canonical_SMILES [NH3+]CCCCNC(=O)CCc1ccc(cc1)O

InChI 1/C13H20N2O2/c14-9-1-2-10-15-13(17)8-5-11-3-6-12(16)7-4-11/h3-4,6-7,16H,1-2,5,8-10,14H2,(H,15,17)/p+1/fC13H21N2O2/h14-15H/q+1

InChI_3D 1S/C13H20N2O2/c14-9-1-2-10-15-13(17)8-5-11-3-6-12(16)7-4-11/h3-4,6-7,16H,1-2,5,8-10,14H2,(H,15,17)/p+1

AuxInfo 1/1/N:10,11,1,2,8,3,4,9,12,13,5,6,7,14,15,17,16/E:(3,4)(6,7)/F:m/E:m/rA:38nCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;;s10;s10;s11;s12;s7s13;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;0,-1,0;0,-2,0;.866,-6.5,0;.866,-5.5,0;.866,-7.5,0;.866,-4.5,0;.866,-8.5,0;.866,-3.5,0;-.866,-3.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;1.366,-6.5,0;.366,-6.5,0;.366,-5.5,0;1.366,-5.5,0;.366,-7.5,0;1.366,-7.5,0;.366,-4.5,0;1.366,-4.5,0;.366,-8.5,0;1.366,-8.5,0;1.299,-3.25,0;-.433,3.2604,0;.866,-9,0;

Duplicates ChEBI190315_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190315_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190315_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190315_p7.sdf

Formula	C₁₃H₂₁N₂O₂
MW	237.32
InChIKey	URDRVJQAISYYTA-OFJZQECJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.64
logP	0.854
PSA	76.97
MR	69.2398
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.31152
PM7_Total_Energy_ev	-2837.99365
PM7_Electronic_Energy_ev	-18649.4179
PM7_Dipole_Debye	17.79675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.094
PM7_LUMO_Energy_ev	-2.846
PM7_COSMO_Area_square_ang	286.52
PM7_COSMO_Volue_cubic_ang	307.92
PM7_Electron_Affinity_ev	2.846
PM7_Ionization_Energy_ev	11.094
PM7_Energy_Gap_ev	8.248
PM7_Global_Hardness_ev	4.124
PM7_Global_Softness_ev	0.24248302618816683
PM7_Chemical_Potential_ev	-6.97
PM7_Electronigativity_ev	6.97
PM7_Back_Donation_Energy_ev	-1.031
PM7_Electrophilicity_ev	5.890021823472357
OPENEYE_Name	4-[3-(4-hydroxyphenyl)propanoylamino]butylammonium
SMILES	c1cc(ccc1CCC(=O)NCCCC[NH3+])O
Canonical_SMILES	[NH3+]CCCCNC(=O)CCc1ccc(cc1)O
InChI	1/C13H20N2O2/c14-9-1-2-10-15-13(17)8-5-11-3-6-12(16)7-4-11/h3-4,6-7,16H,1-2,5,8-10,14H2,(H,15,17)/p+1/fC13H21N2O2/h14-15H/q+1
InChI_3D	1S/C13H20N2O2/c14-9-1-2-10-15-13(17)8-5-11-3-6-12(16)7-4-11/h3-4,6-7,16H,1-2,5,8-10,14H2,(H,15,17)/p+1
AuxInfo	1/1/N:10,11,1,2,8,3,4,9,12,13,5,6,7,14,15,17,16/E:(3,4)(6,7)/F:m/E:m/rA:38nCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;;s10;s10;s11;s12;s7s13;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;0,-1,0;0,-2,0;.866,-6.5,0;.866,-5.5,0;.866,-7.5,0;.866,-4.5,0;.866,-8.5,0;.866,-3.5,0;-.866,-3.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;1.366,-6.5,0;.366,-6.5,0;.366,-5.5,0;1.366,-5.5,0;.366,-7.5,0;1.366,-7.5,0;.366,-4.5,0;1.366,-4.5,0;.366,-8.5,0;1.366,-8.5,0;1.299,-3.25,0;-.433,3.2604,0;.866,-9,0;
Duplicates	ChEBI190315_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190315_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190315_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190315_p7.sdf