CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110611_p0 (11471)

Formula C₉H₉N

MW 131.18

InChIKey DEHHYUARFKIUDI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 1.6971

PSA 26.02

MR 41.8914

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.35453

PM7_Total_Energy_ev -1411.45272

PM7_Electronic_Energy_ev -6747.002

PM7_Dipole_Debye 2.18365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.44

PM7_LUMO_Energy_ev -0.342

PM7_COSMO_Area_square_ang 185.62

PM7_COSMO_Volue_cubic_ang 175.2

PM7_Electron_Affinity_ev 0.342

PM7_Ionization_Energy_ev 9.44

PM7_Energy_Gap_ev 9.098

PM7_Global_Hardness_ev 4.549

PM7_Global_Softness_ev 0.21982853374367992

PM7_Chemical_Potential_ev -4.891

PM7_Electronigativity_ev 4.891

PM7_Back_Donation_Energy_ev -1.13725

PM7_Electrophilicity_ev 2.629356012310398

OPENEYE_Name 3-phenylprop-2-yn-1-amine

SMILES C(#CCN)c1ccccc1

Canonical_SMILES NCC#Cc1ccccc1

InChI 1/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,8,10H2

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

AuxInfo 1/0/N:3,4,5,2,6,7,1,9,8,10/E:(2,3)(5,6)/rA:19nCCCCCCCCCNHHHHHHHHH/rB:t1;;d3;s3;s4;d5;s1d6s7;s2;s9;s3;s4;s5;s6;s7;s9;s9;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;-.433,6.2604,0;.433,6.2604,0;

Duplicates CHEMBL110611_p0;CHEMBL1255940_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110611_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110611_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110611_p0.sdf

Formula	C₉H₉N
MW	131.18
InChIKey	DEHHYUARFKIUDI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	1.6971
PSA	26.02
MR	41.8914
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.35453
PM7_Total_Energy_ev	-1411.45272
PM7_Electronic_Energy_ev	-6747.002
PM7_Dipole_Debye	2.18365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.44
PM7_LUMO_Energy_ev	-0.342
PM7_COSMO_Area_square_ang	185.62
PM7_COSMO_Volue_cubic_ang	175.2
PM7_Electron_Affinity_ev	0.342
PM7_Ionization_Energy_ev	9.44
PM7_Energy_Gap_ev	9.098
PM7_Global_Hardness_ev	4.549
PM7_Global_Softness_ev	0.21982853374367992
PM7_Chemical_Potential_ev	-4.891
PM7_Electronigativity_ev	4.891
PM7_Back_Donation_Energy_ev	-1.13725
PM7_Electrophilicity_ev	2.629356012310398
OPENEYE_Name	3-phenylprop-2-yn-1-amine
SMILES	C(#CCN)c1ccccc1
Canonical_SMILES	NCC#Cc1ccccc1
InChI	1/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,8,10H2
InChI_3D	1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,8,10H2
AuxInfo	1/0/N:3,4,5,2,6,7,1,9,8,10/E:(2,3)(5,6)/rA:19nCCCCCCCCCNHHHHHHHHH/rB:t1;;d3;s3;s4;d5;s1d6s7;s2;s9;s3;s4;s5;s6;s7;s9;s9;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;-.433,6.2604,0;.433,6.2604,0;
Duplicates	CHEMBL110611_p0;CHEMBL1255940_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110611_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110611_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110611_p0.sdf