CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31492_m1_p0 (9478)

Formula C₆H₁₅N

MW 101.19

InChIKey UAOMVDZJSHZZME-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 1.7837

PSA 12.03

MR 33.7577

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.48794

PM7_Total_Energy_ev -1126.23817

PM7_Electronic_Energy_ev -5802.66897

PM7_Dipole_Debye 1.5189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.799

PM7_LUMO_Energy_ev 3.307

PM7_COSMO_Area_square_ang 164.27

PM7_COSMO_Volue_cubic_ang 162.53

PM7_Electron_Affinity_ev -3.307

PM7_Ionization_Energy_ev 8.799

PM7_Energy_Gap_ev 12.106

PM7_Global_Hardness_ev 6.053

PM7_Global_Softness_ev 0.16520733520568312

PM7_Chemical_Potential_ev -2.746

PM7_Electronigativity_ev 2.746

PM7_Back_Donation_Energy_ev -1.51325

PM7_Electrophilicity_ev 0.6228742772179084

OPENEYE_Name ~{N}-isopropylpropan-2-amine

SMILES CC(C)NC(C)C

Canonical_SMILES CC(NC(C)C)C

InChI 1/C6H15N/c1-5(2)7-6(3)4/h5-7H,1-4H3

InChI_3D 1S/C6H15N/c1-5(2)7-6(3)4/h5-7H,1-4H3

AuxInfo 1/0/N:1,2,3,4,5,6,7/E:(1,2,3,4)(5,6)/rA:22nCCCCCCNHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s4;s5s6;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s6;s7;/rC:;1,-1,0;2.366,.634,0;1.366,2.366,0;1,0,0;1.866,1.5,0;1,1,0;0,-.5,0;0,.5,0;-.5,0,0;1.5,-1,0;1,-1.5,0;.5,-1,0;2.799,.884,0;1.933,.384,0;2.616,.201,0;.933,2.116,0;1.799,2.616,0;1.116,2.799,0;1.5,0,0;2.299,1.75,0;.567,1.25,0;

Duplicates ChEBI31492_m1_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31492_m1_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31492_m1_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31492_m1_p0.sdf

Formula	C₆H₁₅N
MW	101.19
InChIKey	UAOMVDZJSHZZME-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	1.7837
PSA	12.03
MR	33.7577
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.48794
PM7_Total_Energy_ev	-1126.23817
PM7_Electronic_Energy_ev	-5802.66897
PM7_Dipole_Debye	1.5189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.799
PM7_LUMO_Energy_ev	3.307
PM7_COSMO_Area_square_ang	164.27
PM7_COSMO_Volue_cubic_ang	162.53
PM7_Electron_Affinity_ev	-3.307
PM7_Ionization_Energy_ev	8.799
PM7_Energy_Gap_ev	12.106
PM7_Global_Hardness_ev	6.053
PM7_Global_Softness_ev	0.16520733520568312
PM7_Chemical_Potential_ev	-2.746
PM7_Electronigativity_ev	2.746
PM7_Back_Donation_Energy_ev	-1.51325
PM7_Electrophilicity_ev	0.6228742772179084
OPENEYE_Name	~{N}-isopropylpropan-2-amine
SMILES	CC(C)NC(C)C
Canonical_SMILES	CC(NC(C)C)C
InChI	1/C6H15N/c1-5(2)7-6(3)4/h5-7H,1-4H3
InChI_3D	1S/C6H15N/c1-5(2)7-6(3)4/h5-7H,1-4H3
AuxInfo	1/0/N:1,2,3,4,5,6,7/E:(1,2,3,4)(5,6)/rA:22nCCCCCCNHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s4;s5s6;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s6;s7;/rC:;1,-1,0;2.366,.634,0;1.366,2.366,0;1,0,0;1.866,1.5,0;1,1,0;0,-.5,0;0,.5,0;-.5,0,0;1.5,-1,0;1,-1.5,0;.5,-1,0;2.799,.884,0;1.933,.384,0;2.616,.201,0;.933,2.116,0;1.799,2.616,0;1.116,2.799,0;1.5,0,0;2.299,1.75,0;.567,1.25,0;
Duplicates	ChEBI31492_m1_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31492_m1_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31492_m1_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31492_m1_p0.sdf