CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18139_p7 (6854)

Formula C₃H₁₀N

MW 60.12

InChIKey GETQZCLCWQTVFV-ATZLMRTINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 14

Number_Heavy_Atoms 4

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.44

logP -1.2393

PSA 4.44

MR 20.6887

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.76879

PM7_Total_Energy_ev -682.92496

PM7_Electronic_Energy_ev -2744.0877

PM7_Dipole_Debye 0.978

PM7_Point_Group C3v

PM7_HOMO_Energy_ev -18.573

PM7_LUMO_Energy_ev -4.451

PM7_COSMO_Area_square_ang 113.92

PM7_COSMO_Volue_cubic_ang 101.33

PM7_Electron_Affinity_ev 4.451

PM7_Ionization_Energy_ev 18.573

PM7_Energy_Gap_ev 14.122

PM7_Global_Hardness_ev 7.061

PM7_Global_Softness_ev 0.141622999575131

PM7_Chemical_Potential_ev -11.512

PM7_Electronigativity_ev 11.512

PM7_Back_Donation_Energy_ev -1.76525

PM7_Electrophilicity_ev 9.384375017702874

OPENEYE_Name trimethylammonium

SMILES C[NH+](C)C

Canonical_SMILES C[NH+](C)C

InChI 1/C3H9N/c1-4(2)3/h1-3H3/p+1/fC3H10N/h4H/q+1

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

AuxInfo 1/1/N:1,2,3,4/E:(1,2,3)/F:m/E:m/rA:14nCCCN+HHHHHHHHHH/rB:;;s1s2s3;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;/rC:;-1,1,0;1,1,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;1,.5,0;1,1.5,0;1.5,1,0;0,1.5,0;

Duplicates ChEBI18139_p7;ChEBI58389;ChEBI64700_m1_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18139_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18139_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18139_p7.sdf

Formula	C₃H₁₀N
MW	60.12
InChIKey	GETQZCLCWQTVFV-ATZLMRTINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	14
Number_Heavy_Atoms	4
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.44
logP	-1.2393
PSA	4.44
MR	20.6887
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.76879
PM7_Total_Energy_ev	-682.92496
PM7_Electronic_Energy_ev	-2744.0877
PM7_Dipole_Debye	0.978
PM7_Point_Group	C3v
PM7_HOMO_Energy_ev	-18.573
PM7_LUMO_Energy_ev	-4.451
PM7_COSMO_Area_square_ang	113.92
PM7_COSMO_Volue_cubic_ang	101.33
PM7_Electron_Affinity_ev	4.451
PM7_Ionization_Energy_ev	18.573
PM7_Energy_Gap_ev	14.122
PM7_Global_Hardness_ev	7.061
PM7_Global_Softness_ev	0.141622999575131
PM7_Chemical_Potential_ev	-11.512
PM7_Electronigativity_ev	11.512
PM7_Back_Donation_Energy_ev	-1.76525
PM7_Electrophilicity_ev	9.384375017702874
OPENEYE_Name	trimethylammonium
SMILES	C[NH+](C)C
Canonical_SMILES	C[NH+](C)C
InChI	1/C3H9N/c1-4(2)3/h1-3H3/p+1/fC3H10N/h4H/q+1
InChI_3D	1S/C3H9N/c1-4(2)3/h1-3H3/p+1
AuxInfo	1/1/N:1,2,3,4/E:(1,2,3)/F:m/E:m/rA:14nCCCN+HHHHHHHHHH/rB:;;s1s2s3;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;/rC:;-1,1,0;1,1,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;1,.5,0;1,1.5,0;1.5,1,0;0,1.5,0;
Duplicates	ChEBI18139_p7;ChEBI58389;ChEBI64700_m1_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18139_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18139_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18139_p7.sdf