CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184304_s0 (99040)

Formula C₈H₁₈NO

MW 144.24

InChIKey JYUWEYGQCRZCIB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 29

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.61

logP 2.2746

PSA 23.47

MR 44.2715

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.62513

PM7_Total_Energy_ev -1704.78687

PM7_Electronic_Energy_ev -10168.23434

PM7_Dipole_Debye 7.51916

PM7_Point_Group C2

PM7_HOMO_Energy_ev -0.472

PM7_LUMO_Energy_ev 7.289

PM7_COSMO_Area_square_ang 191.56

PM7_COSMO_Volue_cubic_ang 215.39

PM7_Electron_Affinity_ev -7.289

PM7_Ionization_Energy_ev 0.472

PM7_Energy_Gap_ev 7.761

PM7_Global_Hardness_ev 3.8805

PM7_Global_Softness_ev 0.2576987501610617

PM7_Chemical_Potential_ev 3.4085

PM7_Electronigativity_ev -3.4085

PM7_Back_Donation_Energy_ev -0.970125

PM7_Electrophilicity_ev 1.496955579177941

OPENEYE_Name ~{N}-~{tert}-butyl-2-methyl-~{N}-oxido-propan-2-amine

SMILES CC(C)(C)N(C(C)(C)C)[O-]

Canonical_SMILES ON(C(C)(C)C)C(C)(C)C

InChI 1/C8H18NO/c1-7(2,3)9(10)8(4,5)6/h1-6H3/q-1

InChI_3D 1S/C8H19NO/c1-7(2,3)9(10)8(4,5)6/h10H,1-6H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2,3,4,5,6)(7,8)/CRV:10-1/rA:28nCCCCCCCCNO-HHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s3;s4s5s6;s7s8;s9;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;-1,1,0;1,1,0;-1.7321,3,0;-.366,3.366,0;-1.366,1.634,0;0,1,0;-.866,2.5,0;0,2,0;.866,2.5,0;.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;-1.4821,3.433,0;-1.9821,2.567,0;-2.1651,3.25,0;.067,3.116,0;-.799,3.616,0;-.116,3.799,0;-1.799,1.884,0;-.933,1.384,0;-1.616,1.201,0;

Duplicates ChEBI184304_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184304_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184304_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184304_s0.sdf

Formula	C₈H₁₈NO
MW	144.24
InChIKey	JYUWEYGQCRZCIB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	29
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.61
logP	2.2746
PSA	23.47
MR	44.2715
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.62513
PM7_Total_Energy_ev	-1704.78687
PM7_Electronic_Energy_ev	-10168.23434
PM7_Dipole_Debye	7.51916
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-0.472
PM7_LUMO_Energy_ev	7.289
PM7_COSMO_Area_square_ang	191.56
PM7_COSMO_Volue_cubic_ang	215.39
PM7_Electron_Affinity_ev	-7.289
PM7_Ionization_Energy_ev	0.472
PM7_Energy_Gap_ev	7.761
PM7_Global_Hardness_ev	3.8805
PM7_Global_Softness_ev	0.2576987501610617
PM7_Chemical_Potential_ev	3.4085
PM7_Electronigativity_ev	-3.4085
PM7_Back_Donation_Energy_ev	-0.970125
PM7_Electrophilicity_ev	1.496955579177941
OPENEYE_Name	~{N}-~{tert}-butyl-2-methyl-~{N}-oxido-propan-2-amine
SMILES	CC(C)(C)N(C(C)(C)C)[O-]
Canonical_SMILES	ON(C(C)(C)C)C(C)(C)C
InChI	1/C8H18NO/c1-7(2,3)9(10)8(4,5)6/h1-6H3/q-1
InChI_3D	1S/C8H19NO/c1-7(2,3)9(10)8(4,5)6/h10H,1-6H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2,3,4,5,6)(7,8)/CRV:10-1/rA:28nCCCCCCCCNO-HHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s3;s4s5s6;s7s8;s9;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;-1,1,0;1,1,0;-1.7321,3,0;-.366,3.366,0;-1.366,1.634,0;0,1,0;-.866,2.5,0;0,2,0;.866,2.5,0;.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;-1.4821,3.433,0;-1.9821,2.567,0;-2.1651,3.25,0;.067,3.116,0;-.799,3.616,0;-.116,3.799,0;-1.799,1.884,0;-.933,1.384,0;-1.616,1.201,0;
Duplicates	ChEBI184304_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184304_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184304_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184304_s0.sdf