CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44305_s0_p7 (13356)

Formula C₁₁H₁₈N

MW 164.27

InChIKey NLSQENXHYZSNFE-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 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 1.6397

PSA 27.64

MR 54.6011

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 146.1356

PM7_Total_Energy_ev -1774.11892

PM7_Electronic_Energy_ev -10796.29557

PM7_Dipole_Debye 12.84228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.242

PM7_LUMO_Energy_ev -3.62

PM7_COSMO_Area_square_ang 228.73

PM7_COSMO_Volue_cubic_ang 238.17

PM7_Electron_Affinity_ev 3.62

PM7_Ionization_Energy_ev 12.242

PM7_Energy_Gap_ev 8.622

PM7_Global_Hardness_ev 4.311

PM7_Global_Softness_ev 0.2319647413593134

PM7_Chemical_Potential_ev -7.931

PM7_Electronigativity_ev 7.931

PM7_Back_Donation_Energy_ev -1.07775

PM7_Electrophilicity_ev 7.295379378334493

OPENEYE_Name [(1~{R})-1-ethyl-3-phenyl-propyl]ammonium

SMILES c1ccc(cc1)CCC(CC)[NH3+]

Canonical_SMILES CC[C@H](CCc1ccccc1)[NH3+]

InChI 1/C11H17N/c1-2-11(12)9-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9,12H2,1H3/p+1/fC11H18N/h12H/q+1

InChI_3D 1S/C11H17N/c1-2-11(12)9-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9,12H2,1H3/p+1/t11-/m1/s1

AuxInfo 1/1/N:7,9,1,2,3,4,5,8,10,6,11,12/E:(4,5)(6,7)/F:m/E:m/rA:30cCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s8;s9s10;s11;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,7.0104,0;0,3.0104,0;0,6.0104,0;0,4.0104,0;0,5.0104,0;-1,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,7.0104,0;0,7.5104,0;-.5,7.0104,0;-.5,3.0104,0;.5,3.0104,0;-.5,6.0104,0;.5,6.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,5.0104,0;-1,5.5104,0;-1,4.5104,0;-1.5,5.0104,0;

Duplicates ChEBI44305_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044250-0000044499/ChEBI44305_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044250-0000044499/ChEBI44305_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044250-0000044499/ChEBI44305_s0_p7.sdf

Formula	C₁₁H₁₈N
MW	164.27
InChIKey	NLSQENXHYZSNFE-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	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	1.6397
PSA	27.64
MR	54.6011
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	146.1356
PM7_Total_Energy_ev	-1774.11892
PM7_Electronic_Energy_ev	-10796.29557
PM7_Dipole_Debye	12.84228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.242
PM7_LUMO_Energy_ev	-3.62
PM7_COSMO_Area_square_ang	228.73
PM7_COSMO_Volue_cubic_ang	238.17
PM7_Electron_Affinity_ev	3.62
PM7_Ionization_Energy_ev	12.242
PM7_Energy_Gap_ev	8.622
PM7_Global_Hardness_ev	4.311
PM7_Global_Softness_ev	0.2319647413593134
PM7_Chemical_Potential_ev	-7.931
PM7_Electronigativity_ev	7.931
PM7_Back_Donation_Energy_ev	-1.07775
PM7_Electrophilicity_ev	7.295379378334493
OPENEYE_Name	[(1~{R})-1-ethyl-3-phenyl-propyl]ammonium
SMILES	c1ccc(cc1)CCC(CC)[NH3+]
Canonical_SMILES	CC[C@H](CCc1ccccc1)[NH3+]
InChI	1/C11H17N/c1-2-11(12)9-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9,12H2,1H3/p+1/fC11H18N/h12H/q+1
InChI_3D	1S/C11H17N/c1-2-11(12)9-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9,12H2,1H3/p+1/t11-/m1/s1
AuxInfo	1/1/N:7,9,1,2,3,4,5,8,10,6,11,12/E:(4,5)(6,7)/F:m/E:m/rA:30cCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s8;s9s10;s11;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,7.0104,0;0,3.0104,0;0,6.0104,0;0,4.0104,0;0,5.0104,0;-1,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,7.0104,0;0,7.5104,0;-.5,7.0104,0;-.5,3.0104,0;.5,3.0104,0;-.5,6.0104,0;.5,6.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,5.0104,0;-1,5.5104,0;-1,4.5104,0;-1.5,5.0104,0;
Duplicates	ChEBI44305_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044250-0000044499/ChEBI44305_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044250-0000044499/ChEBI44305_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044250-0000044499/ChEBI44305_s0_p7.sdf