CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190935_s0_p7 (104805)

Formula C₁₂H₂₀N

MW 178.3

InChIKey KHWYSUBVXWWBRB-LGZPHMTRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 1.591

PSA 16.61

MR 59.5024

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.68807

PM7_Total_Energy_ev -1924.10078

PM7_Electronic_Energy_ev -12560.72445

PM7_Dipole_Debye 9.97132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.513

PM7_LUMO_Energy_ev -3.629

PM7_COSMO_Area_square_ang 244.29

PM7_COSMO_Volue_cubic_ang 262.04

PM7_Electron_Affinity_ev 3.629

PM7_Ionization_Energy_ev 12.513

PM7_Energy_Gap_ev 8.884

PM7_Global_Hardness_ev 4.442

PM7_Global_Softness_ev 0.22512381809995496

PM7_Chemical_Potential_ev -8.071

PM7_Electronigativity_ev 8.071

PM7_Back_Donation_Energy_ev -1.1105

PM7_Electrophilicity_ev 7.332399932462854

OPENEYE_Name [(1~{R})-1-benzylpropyl]-ethyl-ammonium

SMILES c1ccc(cc1)CC(CC)[NH2+]CC

Canonical_SMILES CC[C@H](Cc1ccccc1)[NH2+]CC

InChI 1/C12H19N/c1-3-12(13-4-2)10-11-8-6-5-7-9-11/h5-9,12-13H,3-4,10H2,1-2H3/p+1/fC12H20N/h13H/q+1

InChI_3D 1S/C12H19N/c1-3-12(13-4-2)10-11-8-6-5-7-9-11/h5-9,12-13H,3-4,10H2,1-2H3/p+1/t12-/m1/s1

AuxInfo 1/1/N:7,8,10,11,1,2,3,4,5,9,6,12,13/E:(6,7)(8,9)/F:m/E:m/rA:33cCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7;s8;s9s10;s11s12;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,6.0104,0;3,4.0104,0;0,3.0104,0;0,5.0104,0;2,4.0104,0;0,4.0104,0;1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,6.0104,0;.5,6.0104,0;0,6.5104,0;3,3.5104,0;3,4.5104,0;3.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;2,4.5104,0;2,3.5104,0;-.5,4.0104,0;1,4.5104,0;1,3.5104,0;

Duplicates ChEBI190935_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190935_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190935_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190935_s0_p7.sdf

Formula	C₁₂H₂₀N
MW	178.3
InChIKey	KHWYSUBVXWWBRB-LGZPHMTRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	1.591
PSA	16.61
MR	59.5024
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.68807
PM7_Total_Energy_ev	-1924.10078
PM7_Electronic_Energy_ev	-12560.72445
PM7_Dipole_Debye	9.97132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.513
PM7_LUMO_Energy_ev	-3.629
PM7_COSMO_Area_square_ang	244.29
PM7_COSMO_Volue_cubic_ang	262.04
PM7_Electron_Affinity_ev	3.629
PM7_Ionization_Energy_ev	12.513
PM7_Energy_Gap_ev	8.884
PM7_Global_Hardness_ev	4.442
PM7_Global_Softness_ev	0.22512381809995496
PM7_Chemical_Potential_ev	-8.071
PM7_Electronigativity_ev	8.071
PM7_Back_Donation_Energy_ev	-1.1105
PM7_Electrophilicity_ev	7.332399932462854
OPENEYE_Name	[(1~{R})-1-benzylpropyl]-ethyl-ammonium
SMILES	c1ccc(cc1)CC(CC)[NH2+]CC
Canonical_SMILES	CC[C@H](Cc1ccccc1)[NH2+]CC
InChI	1/C12H19N/c1-3-12(13-4-2)10-11-8-6-5-7-9-11/h5-9,12-13H,3-4,10H2,1-2H3/p+1/fC12H20N/h13H/q+1
InChI_3D	1S/C12H19N/c1-3-12(13-4-2)10-11-8-6-5-7-9-11/h5-9,12-13H,3-4,10H2,1-2H3/p+1/t12-/m1/s1
AuxInfo	1/1/N:7,8,10,11,1,2,3,4,5,9,6,12,13/E:(6,7)(8,9)/F:m/E:m/rA:33cCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7;s8;s9s10;s11s12;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,6.0104,0;3,4.0104,0;0,3.0104,0;0,5.0104,0;2,4.0104,0;0,4.0104,0;1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,6.0104,0;.5,6.0104,0;0,6.5104,0;3,3.5104,0;3,4.5104,0;3.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;2,4.5104,0;2,3.5104,0;-.5,4.0104,0;1,4.5104,0;1,3.5104,0;
Duplicates	ChEBI190935_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190935_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190935_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190935_s0_p7.sdf