CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188982_p7 (103259)

Formula C₉H₁₄N

MW 136.22

InChIKey AXORVIZLPOGIRG-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 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 1.76

logP 1.032

PSA 27.64

MR 44.9871

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 161.90778

PM7_Total_Energy_ev -1473.9472

PM7_Electronic_Energy_ev -8211.00626

PM7_Dipole_Debye 13.85911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.686

PM7_LUMO_Energy_ev -3.897

PM7_COSMO_Area_square_ang 187.33

PM7_COSMO_Volue_cubic_ang 191.35

PM7_Electron_Affinity_ev 3.897

PM7_Ionization_Energy_ev 12.686

PM7_Energy_Gap_ev 8.789

PM7_Global_Hardness_ev 4.3945

PM7_Global_Softness_ev 0.22755717373990214

PM7_Chemical_Potential_ev -8.2915

PM7_Electronigativity_ev 8.2915

PM7_Back_Donation_Energy_ev -1.098625

PM7_Electrophilicity_ev 7.822160911366481

OPENEYE_Name [(2~{R})-2-phenylpropyl]ammonium

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

Canonical_SMILES [NH3+]C[C@@H](c1ccccc1)C

InChI 1/C9H13N/c1-8(7-10)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(7-10)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;;;s6s7s8;s8;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;1,3.7604,0;-1,3.7604,0;0,3.7604,0;-2,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,3.2604,0;1,4.2604,0;1.5,3.7604,0;-1,4.2604,0;-1,3.2604,0;0,4.2604,0;-2,4.2604,0;-2,3.2604,0;-2.5,3.7604,0;

Duplicates ChEBI188982_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188982_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188982_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188982_p7.sdf

Formula	C₉H₁₄N
MW	136.22
InChIKey	AXORVIZLPOGIRG-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	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	1.76
logP	1.032
PSA	27.64
MR	44.9871
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	161.90778
PM7_Total_Energy_ev	-1473.9472
PM7_Electronic_Energy_ev	-8211.00626
PM7_Dipole_Debye	13.85911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.686
PM7_LUMO_Energy_ev	-3.897
PM7_COSMO_Area_square_ang	187.33
PM7_COSMO_Volue_cubic_ang	191.35
PM7_Electron_Affinity_ev	3.897
PM7_Ionization_Energy_ev	12.686
PM7_Energy_Gap_ev	8.789
PM7_Global_Hardness_ev	4.3945
PM7_Global_Softness_ev	0.22755717373990214
PM7_Chemical_Potential_ev	-8.2915
PM7_Electronigativity_ev	8.2915
PM7_Back_Donation_Energy_ev	-1.098625
PM7_Electrophilicity_ev	7.822160911366481
OPENEYE_Name	[(2~{R})-2-phenylpropyl]ammonium
SMILES	c1ccc(cc1)C(C)C[NH3+]
Canonical_SMILES	[NH3+]C[C@@H](c1ccccc1)C
InChI	1/C9H13N/c1-8(7-10)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(7-10)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;;;s6s7s8;s8;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;1,3.7604,0;-1,3.7604,0;0,3.7604,0;-2,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,3.2604,0;1,4.2604,0;1.5,3.7604,0;-1,4.2604,0;-1,3.2604,0;0,4.2604,0;-2,4.2604,0;-2,3.2604,0;-2.5,3.7604,0;
Duplicates	ChEBI188982_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188982_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188982_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188982_p7.sdf