CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183759_s0_p7 (98543)

Formula C₁₄H₂₂NO

MW 220.33

InChIKey CWNKMHIETKEBCA-RJKNDMFZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 2.0114

PSA 33.68

MR 69.5379

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.28355

PM7_Total_Energy_ev -2491.88264

PM7_Electronic_Energy_ev -17340.47717

PM7_Dipole_Debye 8.37311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.98

PM7_LUMO_Energy_ev -4.221

PM7_COSMO_Area_square_ang 281.3

PM7_COSMO_Volue_cubic_ang 305.39

PM7_Electron_Affinity_ev 4.221

PM7_Ionization_Energy_ev 12.98

PM7_Energy_Gap_ev 8.759

PM7_Global_Hardness_ev 4.3795

PM7_Global_Softness_ev 0.22833656810138145

PM7_Chemical_Potential_ev -8.6005

PM7_Electronigativity_ev 8.6005

PM7_Back_Donation_Energy_ev -1.094875

PM7_Electrophilicity_ev 8.444868164173993

OPENEYE_Name [(1~{S})-1-benzoylpentyl]-ethyl-ammonium

SMILES c1ccc(cc1)C(=O)C(CCCC)[NH2+]CC

Canonical_SMILES CCCC[C@@H](C(=O)c1ccccc1)[NH2+]CC

InChI 1/C14H21NO/c1-3-5-11-13(15-4-2)14(16)12-9-7-6-8-10-12/h6-10,13,15H,3-5,11H2,1-2H3/p+1/fC14H22NO/h15H/q+1

InChI_3D 1S/C14H21NO/c1-3-5-11-13(15-4-2)14(16)12-9-7-6-8-10-12/h6-10,13,15H,3-5,11H2,1-2H3/p+1/t13-/m0/s1

AuxInfo 1/1/N:8,9,10,13,11,1,2,3,4,5,12,6,14,7,15,16/E:(7,8)(9,10)/F:m/E:m/rA:38cCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s8;s10;s11;s9;s7s12;s13s14;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.7604,0;-3.9641,4.8944,0;.634,6.8585,0;-3.0981,4.3944,0;-2.2321,3.8944,0;-1.366,3.3944,0;.134,5.9925,0;-.866,4.2604,0;-.366,5.1264,0;.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.7141,5.3274,0;-4.3971,5.1444,0;-4.2141,4.4614,0;.201,7.1085,0;1.067,6.6085,0;.884,7.2915,0;-2.8481,4.8274,0;-3.3481,3.9614,0;-1.9821,4.3274,0;-2.4821,3.4614,0;-.933,3.1444,0;-1.616,2.9614,0;.567,5.7425,0;-.299,6.2425,0;-1.299,4.5104,0;.067,4.8764,0;-.799,5.3764,0;

Duplicates ChEBI183759_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183759_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183759_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183759_s0_p7.sdf

Formula	C₁₄H₂₂NO
MW	220.33
InChIKey	CWNKMHIETKEBCA-RJKNDMFZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	2.0114
PSA	33.68
MR	69.5379
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.28355
PM7_Total_Energy_ev	-2491.88264
PM7_Electronic_Energy_ev	-17340.47717
PM7_Dipole_Debye	8.37311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.98
PM7_LUMO_Energy_ev	-4.221
PM7_COSMO_Area_square_ang	281.3
PM7_COSMO_Volue_cubic_ang	305.39
PM7_Electron_Affinity_ev	4.221
PM7_Ionization_Energy_ev	12.98
PM7_Energy_Gap_ev	8.759
PM7_Global_Hardness_ev	4.3795
PM7_Global_Softness_ev	0.22833656810138145
PM7_Chemical_Potential_ev	-8.6005
PM7_Electronigativity_ev	8.6005
PM7_Back_Donation_Energy_ev	-1.094875
PM7_Electrophilicity_ev	8.444868164173993
OPENEYE_Name	[(1~{S})-1-benzoylpentyl]-ethyl-ammonium
SMILES	c1ccc(cc1)C(=O)C(CCCC)[NH2+]CC
Canonical_SMILES	CCCC[C@@H](C(=O)c1ccccc1)[NH2+]CC
InChI	1/C14H21NO/c1-3-5-11-13(15-4-2)14(16)12-9-7-6-8-10-12/h6-10,13,15H,3-5,11H2,1-2H3/p+1/fC14H22NO/h15H/q+1
InChI_3D	1S/C14H21NO/c1-3-5-11-13(15-4-2)14(16)12-9-7-6-8-10-12/h6-10,13,15H,3-5,11H2,1-2H3/p+1/t13-/m0/s1
AuxInfo	1/1/N:8,9,10,13,11,1,2,3,4,5,12,6,14,7,15,16/E:(7,8)(9,10)/F:m/E:m/rA:38cCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s8;s10;s11;s9;s7s12;s13s14;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.7604,0;-3.9641,4.8944,0;.634,6.8585,0;-3.0981,4.3944,0;-2.2321,3.8944,0;-1.366,3.3944,0;.134,5.9925,0;-.866,4.2604,0;-.366,5.1264,0;.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.7141,5.3274,0;-4.3971,5.1444,0;-4.2141,4.4614,0;.201,7.1085,0;1.067,6.6085,0;.884,7.2915,0;-2.8481,4.8274,0;-3.3481,3.9614,0;-1.9821,4.3274,0;-2.4821,3.4614,0;-.933,3.1444,0;-1.616,2.9614,0;.567,5.7425,0;-.299,6.2425,0;-1.299,4.5104,0;.067,4.8764,0;-.799,5.3764,0;
Duplicates	ChEBI183759_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183759_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183759_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183759_s0_p7.sdf