CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192451_p0 (106056)

Formula C₉H₁₅N

MW 137.22

InChIKey VPYJNCGUESNPMV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 1.8464

PSA 3.24

MR 46.851

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.75219

PM7_Total_Energy_ev -1492.03791

PM7_Electronic_Energy_ev -8245.66631

PM7_Dipole_Debye 1.41403

PM7_Point_Group C3

PM7_HOMO_Energy_ev -9.002

PM7_LUMO_Energy_ev 0.752

PM7_COSMO_Area_square_ang 209.03

PM7_COSMO_Volue_cubic_ang 211.96

PM7_Electron_Affinity_ev -0.752

PM7_Ionization_Energy_ev 9.002

PM7_Energy_Gap_ev 9.754

PM7_Global_Hardness_ev 4.877

PM7_Global_Softness_ev 0.2050440844781628

PM7_Chemical_Potential_ev -4.125

PM7_Electronigativity_ev 4.125

PM7_Back_Donation_Energy_ev -1.21925

PM7_Electrophilicity_ev 1.7444766249743695

OPENEYE_Name ~{N},~{N}-diallylprop-2-en-1-amine

SMILES C=CCN(CC=C)CC=C

Canonical_SMILES C=CCN(CC=C)CC=C

InChI 1/C9H15N/c1-4-7-10(8-5-2)9-6-3/h4-6H,1-3,7-9H2

InChI_3D 1S/C9H15N/c1-4-7-10(8-5-2)9-6-3/h4-6H,1-3,7-9H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2,3)(4,5,6)(7,8,9)/rA:25nCCCCCCCCCNHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s4;s5;s6;s7s8s9;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;/rC:;4.5,2.5981,0;0,3.4641,0;1,0,0;4,1.7321,0;1,3.4641,0;1.5,.866,0;3,1.7321,0;1.5,2.5981,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;5,2.5981,0;4.25,3.0311,0;-.25,3.8971,0;-.25,3.0311,0;1.25,-.433,0;4.25,1.299,0;1.25,3.8971,0;1.933,.616,0;1.067,1.116,0;3,2.2321,0;3,1.2321,0;1.067,2.3481,0;1.933,2.8481,0;

Duplicates ChEBI192451_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192451_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192451_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192451_p0.sdf

Formula	C₉H₁₅N
MW	137.22
InChIKey	VPYJNCGUESNPMV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	1.8464
PSA	3.24
MR	46.851
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.75219
PM7_Total_Energy_ev	-1492.03791
PM7_Electronic_Energy_ev	-8245.66631
PM7_Dipole_Debye	1.41403
PM7_Point_Group	C3
PM7_HOMO_Energy_ev	-9.002
PM7_LUMO_Energy_ev	0.752
PM7_COSMO_Area_square_ang	209.03
PM7_COSMO_Volue_cubic_ang	211.96
PM7_Electron_Affinity_ev	-0.752
PM7_Ionization_Energy_ev	9.002
PM7_Energy_Gap_ev	9.754
PM7_Global_Hardness_ev	4.877
PM7_Global_Softness_ev	0.2050440844781628
PM7_Chemical_Potential_ev	-4.125
PM7_Electronigativity_ev	4.125
PM7_Back_Donation_Energy_ev	-1.21925
PM7_Electrophilicity_ev	1.7444766249743695
OPENEYE_Name	~{N},~{N}-diallylprop-2-en-1-amine
SMILES	C=CCN(CC=C)CC=C
Canonical_SMILES	C=CCN(CC=C)CC=C
InChI	1/C9H15N/c1-4-7-10(8-5-2)9-6-3/h4-6H,1-3,7-9H2
InChI_3D	1S/C9H15N/c1-4-7-10(8-5-2)9-6-3/h4-6H,1-3,7-9H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2,3)(4,5,6)(7,8,9)/rA:25nCCCCCCCCCNHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s4;s5;s6;s7s8s9;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;/rC:;4.5,2.5981,0;0,3.4641,0;1,0,0;4,1.7321,0;1,3.4641,0;1.5,.866,0;3,1.7321,0;1.5,2.5981,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;5,2.5981,0;4.25,3.0311,0;-.25,3.8971,0;-.25,3.0311,0;1.25,-.433,0;4.25,1.299,0;1.25,3.8971,0;1.933,.616,0;1.067,1.116,0;3,2.2321,0;3,1.2321,0;1.067,2.3481,0;1.933,2.8481,0;
Duplicates	ChEBI192451_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192451_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192451_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192451_p0.sdf