CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191188_p7 (105047)

Formula C₁₄H₂₁N₂O₂

MW 249.33

InChIKey NVTJSYIETZIEGL-IXWCUTNRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 9

Unbranched_Chain 7

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 1.7

logP 1.3247

PSA 76.97

MR 74.3648

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.81139

PM7_Total_Energy_ev -2959.51231

PM7_Electronic_Energy_ev -19157.3235

PM7_Dipole_Debye 27.83364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.817

PM7_LUMO_Energy_ev -3.881

PM7_COSMO_Area_square_ang 311.99

PM7_COSMO_Volue_cubic_ang 325.6

PM7_Electron_Affinity_ev 3.881

PM7_Ionization_Energy_ev 10.817

PM7_Energy_Gap_ev 6.936

PM7_Global_Hardness_ev 3.468

PM7_Global_Softness_ev 0.28835063437139563

PM7_Chemical_Potential_ev -7.349

PM7_Electronigativity_ev 7.349

PM7_Back_Donation_Energy_ev -0.867

PM7_Electrophilicity_ev 7.7865918396770475

OPENEYE_Name 5-[[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]amino]pentylammonium

SMILES c1cc(ccc1C=CC(=O)NCCCCC[NH3+])O

Canonical_SMILES [NH3+]CCCCCNC(=O)/C=C/c1ccc(cc1)O

InChI 1/C14H20N2O2/c15-10-2-1-3-11-16-14(18)9-6-12-4-7-13(17)8-5-12/h4-9,17H,1-3,10-11,15H2,(H,16,18)/p+1/fC14H21N2O2/h15-16H/q+1

InChI_3D 1S/C14H20N2O2/c15-10-2-1-3-11-16-14(18)9-6-12-4-7-13(17)8-5-12/h4-9,17H,1-3,10-11,15H2,(H,16,18)/p+1/b9-6+

AuxInfo 1/1/N:10,11,12,1,2,7,3,4,8,13,14,5,6,9,15,16,18,17/E:(4,5)(7,8)/F:m/E:m/rA:39nCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;s10;s10;s11;s12;s13;s9s14;d9;s6;s1;s2;s3;s4;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.7321,-6,0;1.7321,-7,0;1.7321,-5,0;1.7321,-8,0;1.7321,-4,0;1.7321,-9,0;1.7321,-3,0;0,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;1.2321,-6,0;2.2321,-6,0;2.2321,-7,0;1.2321,-7,0;1.2321,-5,0;2.2321,-5,0;2.2321,-8,0;1.2321,-8,0;1.2321,-4,0;2.2321,-4,0;2.2321,-9,0;1.2321,-9,0;2.1651,-2.75,0;-.433,3.2604,0;1.7321,-9.5,0;

Duplicates ChEBI191188_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191188_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191188_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191188_p7.sdf

Formula	C₁₄H₂₁N₂O₂
MW	249.33
InChIKey	NVTJSYIETZIEGL-IXWCUTNRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	9
Unbranched_Chain	7
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	1.7
logP	1.3247
PSA	76.97
MR	74.3648
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.81139
PM7_Total_Energy_ev	-2959.51231
PM7_Electronic_Energy_ev	-19157.3235
PM7_Dipole_Debye	27.83364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.817
PM7_LUMO_Energy_ev	-3.881
PM7_COSMO_Area_square_ang	311.99
PM7_COSMO_Volue_cubic_ang	325.6
PM7_Electron_Affinity_ev	3.881
PM7_Ionization_Energy_ev	10.817
PM7_Energy_Gap_ev	6.936
PM7_Global_Hardness_ev	3.468
PM7_Global_Softness_ev	0.28835063437139563
PM7_Chemical_Potential_ev	-7.349
PM7_Electronigativity_ev	7.349
PM7_Back_Donation_Energy_ev	-0.867
PM7_Electrophilicity_ev	7.7865918396770475
OPENEYE_Name	5-[[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]amino]pentylammonium
SMILES	c1cc(ccc1C=CC(=O)NCCCCC[NH3+])O
Canonical_SMILES	[NH3+]CCCCCNC(=O)/C=C/c1ccc(cc1)O
InChI	1/C14H20N2O2/c15-10-2-1-3-11-16-14(18)9-6-12-4-7-13(17)8-5-12/h4-9,17H,1-3,10-11,15H2,(H,16,18)/p+1/fC14H21N2O2/h15-16H/q+1
InChI_3D	1S/C14H20N2O2/c15-10-2-1-3-11-16-14(18)9-6-12-4-7-13(17)8-5-12/h4-9,17H,1-3,10-11,15H2,(H,16,18)/p+1/b9-6+
AuxInfo	1/1/N:10,11,12,1,2,7,3,4,8,13,14,5,6,9,15,16,18,17/E:(4,5)(7,8)/F:m/E:m/rA:39nCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;s10;s10;s11;s12;s13;s9s14;d9;s6;s1;s2;s3;s4;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.7321,-6,0;1.7321,-7,0;1.7321,-5,0;1.7321,-8,0;1.7321,-4,0;1.7321,-9,0;1.7321,-3,0;0,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;1.2321,-6,0;2.2321,-6,0;2.2321,-7,0;1.2321,-7,0;1.2321,-5,0;2.2321,-5,0;2.2321,-8,0;1.2321,-8,0;1.2321,-4,0;2.2321,-4,0;2.2321,-9,0;1.2321,-9,0;2.1651,-2.75,0;-.433,3.2604,0;1.7321,-9.5,0;
Duplicates	ChEBI191188_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191188_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191188_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191188_p7.sdf