CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4469_p7 (1770)

Formula C₉H₁₄N

MW 136.22

InChIKey KWTSXDURSIMDCE-XZKWUUSXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 1

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 1.87

logP 0.8595

PSA 27.64

MR 44.9871

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 158.00447

PM7_Total_Energy_ev -1474.11828

PM7_Electronic_Energy_ev -8195.26732

PM7_Dipole_Debye 13.50052

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.673

PM7_LUMO_Energy_ev -3.784

PM7_COSMO_Area_square_ang 188.35

PM7_COSMO_Volue_cubic_ang 195.33

PM7_Electron_Affinity_ev 3.784

PM7_Ionization_Energy_ev 12.673

PM7_Energy_Gap_ev 8.889

PM7_Global_Hardness_ev 4.4445

PM7_Global_Softness_ev 0.22499718753515582

PM7_Chemical_Potential_ev -8.2285

PM7_Electronigativity_ev 8.2285

PM7_Back_Donation_Energy_ev -1.111125

PM7_Electrophilicity_ev 7.617078664641692

OPENEYE_Name [(1~{S})-1-methyl-2-phenyl-ethyl]ammonium

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

Canonical_SMILES C[C@@H](Cc1ccccc1)[NH3+]

InChI 1/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/p+1/fC9H14N/h10H/q+1

InChI_3D 1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/p+1/t8-/m0/s1

AuxInfo 1/1/N:7,1,2,3,4,5,8,9,6,10/E:(3,4)(5,6)/F:m/E:m/rA:24cCCCCCCCCCN+HHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s9;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s10;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;0,3.0104,0;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;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-1,4.5104,0;-1,3.5104,0;-1.5,4.0104,0;

Duplicates ChEBI4469_p7;ChEBI42724_p7;ChEBI51063_m1_s0_p7;ChEBI51063_m2_s0_p7;ChEBI51064_m1_p7;ChEBI51064_m2_p7;ChEBI132233_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4469_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4469_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4469_p7.sdf

Formula	C₉H₁₄N
MW	136.22
InChIKey	KWTSXDURSIMDCE-XZKWUUSXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	1
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	1.87
logP	0.8595
PSA	27.64
MR	44.9871
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	158.00447
PM7_Total_Energy_ev	-1474.11828
PM7_Electronic_Energy_ev	-8195.26732
PM7_Dipole_Debye	13.50052
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.673
PM7_LUMO_Energy_ev	-3.784
PM7_COSMO_Area_square_ang	188.35
PM7_COSMO_Volue_cubic_ang	195.33
PM7_Electron_Affinity_ev	3.784
PM7_Ionization_Energy_ev	12.673
PM7_Energy_Gap_ev	8.889
PM7_Global_Hardness_ev	4.4445
PM7_Global_Softness_ev	0.22499718753515582
PM7_Chemical_Potential_ev	-8.2285
PM7_Electronigativity_ev	8.2285
PM7_Back_Donation_Energy_ev	-1.111125
PM7_Electrophilicity_ev	7.617078664641692
OPENEYE_Name	[(1~{S})-1-methyl-2-phenyl-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C)[NH3+]
Canonical_SMILES	C[C@@H](Cc1ccccc1)[NH3+]
InChI	1/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/p+1/fC9H14N/h10H/q+1
InChI_3D	1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/p+1/t8-/m0/s1
AuxInfo	1/1/N:7,1,2,3,4,5,8,9,6,10/E:(3,4)(5,6)/F:m/E:m/rA:24cCCCCCCCCCN+HHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s9;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s10;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;0,3.0104,0;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;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-1,4.5104,0;-1,3.5104,0;-1.5,4.0104,0;
Duplicates	ChEBI4469_p7;ChEBI42724_p7;ChEBI51063_m1_s0_p7;ChEBI51063_m2_s0_p7;ChEBI51064_m1_p7;ChEBI51064_m2_p7;ChEBI132233_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4469_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4469_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4469_p7.sdf