CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8025_m2_p0 (3583)

Formula C₄H₁₁N

MW 73.14

InChIKey YBRBMKDOPFTVDT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 1

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 0.88

logP 1.4439

PSA 26.02

MR 24.0874

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.043

PM7_Total_Energy_ev -826.57599

PM7_Electronic_Energy_ev -3591.14428

PM7_Dipole_Debye 2.00015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.484

PM7_LUMO_Energy_ev 3.717

PM7_COSMO_Area_square_ang 126.1

PM7_COSMO_Volue_cubic_ang 119.37

PM7_Electron_Affinity_ev -3.717

PM7_Ionization_Energy_ev 9.484

PM7_Energy_Gap_ev 13.201

PM7_Global_Hardness_ev 6.6005

PM7_Global_Softness_ev 0.15150367396409362

PM7_Chemical_Potential_ev -2.8835

PM7_Electronigativity_ev 2.8835

PM7_Back_Donation_Energy_ev -1.650125

PM7_Electrophilicity_ev 0.6298441216574502

OPENEYE_Name 2-methylpropan-2-amine

SMILES CC(C)(C)N

Canonical_SMILES CC(N)(C)C

InChI 1/C4H11N/c1-4(2,3)5/h5H2,1-3H3

InChI_3D 1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3

AuxInfo 1/0/N:1,2,3,4,5/E:(1,2,3)/rA:16nCCCCNHHHHHHHHHHH/rB:;;s1s2s3;s4;s1;s1;s1;s2;s2;s2;s3;s3;s3;s5;s5;/rC:;-1,1,0;1,1,0;0,1,0;0,2,0;.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;-.433,2.25,0;.433,2.25,0;

Duplicates ChEBI8025_m2_p0;ChEBI44639_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8025_m2_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8025_m2_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8025_m2_p0.sdf

Formula	C₄H₁₁N
MW	73.14
InChIKey	YBRBMKDOPFTVDT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	1
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	0.88
logP	1.4439
PSA	26.02
MR	24.0874
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.043
PM7_Total_Energy_ev	-826.57599
PM7_Electronic_Energy_ev	-3591.14428
PM7_Dipole_Debye	2.00015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.484
PM7_LUMO_Energy_ev	3.717
PM7_COSMO_Area_square_ang	126.1
PM7_COSMO_Volue_cubic_ang	119.37
PM7_Electron_Affinity_ev	-3.717
PM7_Ionization_Energy_ev	9.484
PM7_Energy_Gap_ev	13.201
PM7_Global_Hardness_ev	6.6005
PM7_Global_Softness_ev	0.15150367396409362
PM7_Chemical_Potential_ev	-2.8835
PM7_Electronigativity_ev	2.8835
PM7_Back_Donation_Energy_ev	-1.650125
PM7_Electrophilicity_ev	0.6298441216574502
OPENEYE_Name	2-methylpropan-2-amine
SMILES	CC(C)(C)N
Canonical_SMILES	CC(N)(C)C
InChI	1/C4H11N/c1-4(2,3)5/h5H2,1-3H3
InChI_3D	1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3
AuxInfo	1/0/N:1,2,3,4,5/E:(1,2,3)/rA:16nCCCCNHHHHHHHHHHH/rB:;;s1s2s3;s4;s1;s1;s1;s2;s2;s2;s3;s3;s3;s5;s5;/rC:;-1,1,0;1,1,0;0,1,0;0,2,0;.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;-.433,2.25,0;.433,2.25,0;
Duplicates	ChEBI8025_m2_p0;ChEBI44639_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8025_m2_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8025_m2_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8025_m2_p0.sdf