CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18139_p0 (6853)

Formula C₃H₉N

MW 59.11

InChIKey GETQZCLCWQTVFV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 4

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 1

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 0.44

logP 0.1778

PSA 3.24

MR 19.431

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.04839

PM7_Total_Energy_ev -676.05054

PM7_Electronic_Energy_ev -2582.19534

PM7_Dipole_Debye 1.83459

PM7_Point_Group C3v

PM7_HOMO_Energy_ev -8.715

PM7_LUMO_Energy_ev 3.062

PM7_COSMO_Area_square_ang 110.12

PM7_COSMO_Volue_cubic_ang 96.8

PM7_Electron_Affinity_ev -3.062

PM7_Ionization_Energy_ev 8.715

PM7_Energy_Gap_ev 11.777

PM7_Global_Hardness_ev 5.8885

PM7_Global_Softness_ev 0.16982253545045428

PM7_Chemical_Potential_ev -2.8265

PM7_Electronigativity_ev 2.8265

PM7_Back_Donation_Energy_ev -1.472125

PM7_Electrophilicity_ev 0.6783648000339645

OPENEYE_Name ~{N},~{N}-dimethylmethanamine

SMILES CN(C)C

Canonical_SMILES CN(C)C

InChI 1/C3H9N/c1-4(2)3/h1-3H3

InChI_3D 1S/C3H9N/c1-4(2)3/h1-3H3

AuxInfo 1/0/N:1,2,3,4/E:(1,2,3)/rA:13nCCCNHHHHHHHHH/rB:;;s1s2s3;s1;s1;s1;s2;s2;s2;s3;s3;s3;/rC:;-.866,1.5,0;.866,1.5,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;.616,1.933,0;1.116,1.067,0;1.299,1.75,0;

Duplicates ChEBI18139_p0;ChEBI64700_m1_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18139_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18139_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18139_p0.sdf

Formula	C₃H₉N
MW	59.11
InChIKey	GETQZCLCWQTVFV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	4
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	1
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	0.44
logP	0.1778
PSA	3.24
MR	19.431
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.04839
PM7_Total_Energy_ev	-676.05054
PM7_Electronic_Energy_ev	-2582.19534
PM7_Dipole_Debye	1.83459
PM7_Point_Group	C3v
PM7_HOMO_Energy_ev	-8.715
PM7_LUMO_Energy_ev	3.062
PM7_COSMO_Area_square_ang	110.12
PM7_COSMO_Volue_cubic_ang	96.8
PM7_Electron_Affinity_ev	-3.062
PM7_Ionization_Energy_ev	8.715
PM7_Energy_Gap_ev	11.777
PM7_Global_Hardness_ev	5.8885
PM7_Global_Softness_ev	0.16982253545045428
PM7_Chemical_Potential_ev	-2.8265
PM7_Electronigativity_ev	2.8265
PM7_Back_Donation_Energy_ev	-1.472125
PM7_Electrophilicity_ev	0.6783648000339645
OPENEYE_Name	~{N},~{N}-dimethylmethanamine
SMILES	CN(C)C
Canonical_SMILES	CN(C)C
InChI	1/C3H9N/c1-4(2)3/h1-3H3
InChI_3D	1S/C3H9N/c1-4(2)3/h1-3H3
AuxInfo	1/0/N:1,2,3,4/E:(1,2,3)/rA:13nCCCNHHHHHHHHH/rB:;;s1s2s3;s1;s1;s1;s2;s2;s2;s3;s3;s3;/rC:;-.866,1.5,0;.866,1.5,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;.616,1.933,0;1.116,1.067,0;1.299,1.75,0;
Duplicates	ChEBI18139_p0;ChEBI64700_m1_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18139_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18139_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18139_p0.sdf