CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183993_s0_p7 (98732)

Formula C₁₁H₁₈N

MW 164.27

InChIKey ONNVUALDGIKEIJ-HHUWQYRVNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 2

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 2.86

logP 1.2009

PSA 16.61

MR 54.6954

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 149.43815

PM7_Total_Energy_ev -1773.94411

PM7_Electronic_Energy_ev -11096.60538

PM7_Dipole_Debye 11.24969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.56

PM7_LUMO_Energy_ev -3.824

PM7_COSMO_Area_square_ang 225.2

PM7_COSMO_Volue_cubic_ang 241.19

PM7_Electron_Affinity_ev 3.824

PM7_Ionization_Energy_ev 12.56

PM7_Energy_Gap_ev 8.736

PM7_Global_Hardness_ev 4.368

PM7_Global_Softness_ev 0.22893772893772893

PM7_Chemical_Potential_ev -8.192

PM7_Electronigativity_ev 8.192

PM7_Back_Donation_Energy_ev -1.092

PM7_Electrophilicity_ev 7.681875457875458

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

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

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

InChI 1/C11H17N/c1-3-11(12-2)9-10-7-5-4-6-8-10/h4-8,11-12H,3,9H2,1-2H3/p+1/fC11H18N/h12H/q+1

InChI_3D 1S/C11H17N/c1-3-11(12-2)9-10-7-5-4-6-8-10/h4-8,11-12H,3,9H2,1-2H3/p+1/t11-/m1/s1

AuxInfo 1/1/N:7,8,10,1,2,3,4,5,9,6,11,12/E:(5,6)(7,8)/F:m/E:m/rA:30cCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7;s9s10;s8s11;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,6.0104,0;2,4.0104,0;0,3.0104,0;0,5.0104,0;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;2,3.5104,0;2,4.5104,0;2.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;-.5,4.0104,0;1,4.5104,0;1,3.5104,0;

Duplicates ChEBI183993_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183993_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183993_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183993_s0_p7.sdf

Formula	C₁₁H₁₈N
MW	164.27
InChIKey	ONNVUALDGIKEIJ-HHUWQYRVNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	2
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	2.86
logP	1.2009
PSA	16.61
MR	54.6954
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	149.43815
PM7_Total_Energy_ev	-1773.94411
PM7_Electronic_Energy_ev	-11096.60538
PM7_Dipole_Debye	11.24969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.56
PM7_LUMO_Energy_ev	-3.824
PM7_COSMO_Area_square_ang	225.2
PM7_COSMO_Volue_cubic_ang	241.19
PM7_Electron_Affinity_ev	3.824
PM7_Ionization_Energy_ev	12.56
PM7_Energy_Gap_ev	8.736
PM7_Global_Hardness_ev	4.368
PM7_Global_Softness_ev	0.22893772893772893
PM7_Chemical_Potential_ev	-8.192
PM7_Electronigativity_ev	8.192
PM7_Back_Donation_Energy_ev	-1.092
PM7_Electrophilicity_ev	7.681875457875458
OPENEYE_Name	[(1~{R})-1-benzylpropyl]-methyl-ammonium
SMILES	c1ccc(cc1)CC(CC)[NH2+]C
Canonical_SMILES	CC[C@H](Cc1ccccc1)[NH2+]C
InChI	1/C11H17N/c1-3-11(12-2)9-10-7-5-4-6-8-10/h4-8,11-12H,3,9H2,1-2H3/p+1/fC11H18N/h12H/q+1
InChI_3D	1S/C11H17N/c1-3-11(12-2)9-10-7-5-4-6-8-10/h4-8,11-12H,3,9H2,1-2H3/p+1/t11-/m1/s1
AuxInfo	1/1/N:7,8,10,1,2,3,4,5,9,6,11,12/E:(5,6)(7,8)/F:m/E:m/rA:30cCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7;s9s10;s8s11;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,6.0104,0;2,4.0104,0;0,3.0104,0;0,5.0104,0;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;2,3.5104,0;2,4.5104,0;2.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;-.5,4.0104,0;1,4.5104,0;1,3.5104,0;
Duplicates	ChEBI183993_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183993_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183993_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183993_s0_p7.sdf