CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110611_p7 (11472)

Formula C₉H₁₀N

MW 132.18

InChIKey DEHHYUARFKIUDI-KZYMDIPANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 4

Chiral_Centers 0

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 2.11

logP 0.28

PSA 27.64

MR 43.1491

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 229.89213

PM7_Total_Energy_ev -1418.25068

PM7_Electronic_Energy_ev -6950.7603

PM7_Dipole_Debye 14.75272

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.742

PM7_LUMO_Energy_ev -4.187

PM7_COSMO_Area_square_ang 188.14

PM7_COSMO_Volue_cubic_ang 177.81

PM7_Electron_Affinity_ev 4.187

PM7_Ionization_Energy_ev 12.742

PM7_Energy_Gap_ev 8.555

PM7_Global_Hardness_ev 4.2775

PM7_Global_Softness_ev 0.23378141437755698

PM7_Chemical_Potential_ev -8.4645

PM7_Electronigativity_ev 8.4645

PM7_Back_Donation_Energy_ev -1.069375

PM7_Electrophilicity_ev 8.374957364114552

OPENEYE_Name 3-phenylprop-2-ynylammonium

SMILES C(#CC[NH3+])c1ccccc1

Canonical_SMILES [NH3+]CC#Cc1ccccc1

InChI 1/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,8,10H2/p+1/fC9H10N/h10H/q+1

InChI_3D 1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,8,10H2/p+1

AuxInfo 1/1/N:3,4,5,2,6,7,1,9,8,10/E:(2,3)(5,6)/F:m/E:m/rA:20nCCCCCCCCCN+HHHHHHHHHH/rB:t1;;d3;s3;s4;d5;s1d6s7;s2;s9;s3;s4;s5;s6;s7;s9;s9;s10;s10;s10;/rC:0,3.0104,0;0,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;0,6.0104,0;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;-.5,6.0104,0;.5,6.0104,0;0,6.5104,0;

Duplicates CHEMBL110611_p7;CHEMBL1255940_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110611_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110611_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110611_p7.sdf

Formula	C₉H₁₀N
MW	132.18
InChIKey	DEHHYUARFKIUDI-KZYMDIPANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	4
Chiral_Centers	0
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	2.11
logP	0.28
PSA	27.64
MR	43.1491
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	229.89213
PM7_Total_Energy_ev	-1418.25068
PM7_Electronic_Energy_ev	-6950.7603
PM7_Dipole_Debye	14.75272
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.742
PM7_LUMO_Energy_ev	-4.187
PM7_COSMO_Area_square_ang	188.14
PM7_COSMO_Volue_cubic_ang	177.81
PM7_Electron_Affinity_ev	4.187
PM7_Ionization_Energy_ev	12.742
PM7_Energy_Gap_ev	8.555
PM7_Global_Hardness_ev	4.2775
PM7_Global_Softness_ev	0.23378141437755698
PM7_Chemical_Potential_ev	-8.4645
PM7_Electronigativity_ev	8.4645
PM7_Back_Donation_Energy_ev	-1.069375
PM7_Electrophilicity_ev	8.374957364114552
OPENEYE_Name	3-phenylprop-2-ynylammonium
SMILES	C(#CC[NH3+])c1ccccc1
Canonical_SMILES	[NH3+]CC#Cc1ccccc1
InChI	1/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,8,10H2/p+1/fC9H10N/h10H/q+1
InChI_3D	1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,8,10H2/p+1
AuxInfo	1/1/N:3,4,5,2,6,7,1,9,8,10/E:(2,3)(5,6)/F:m/E:m/rA:20nCCCCCCCCCN+HHHHHHHHHH/rB:t1;;d3;s3;s4;d5;s1d6s7;s2;s9;s3;s4;s5;s6;s7;s9;s9;s10;s10;s10;/rC:0,3.0104,0;0,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;0,6.0104,0;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;-.5,6.0104,0;.5,6.0104,0;0,6.5104,0;
Duplicates	CHEMBL110611_p7;CHEMBL1255940_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110611_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110611_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110611_p7.sdf