CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187887_s0_p0 (102271)

Formula C₉H₁₉N₂O

MW 171.26

InChIKey FVDBBUPTCCRQIF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 32

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.2

logP 1.8516

PSA 49.49

MR 53.5869

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.32973

PM7_Total_Energy_ev -2027.69023

PM7_Electronic_Energy_ev -13078.69718

PM7_Dipole_Debye 8.18781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.663

PM7_LUMO_Energy_ev 6.562

PM7_COSMO_Area_square_ang 212.97

PM7_COSMO_Volue_cubic_ang 243.36

PM7_Electron_Affinity_ev -6.562

PM7_Ionization_Energy_ev 0.663

PM7_Energy_Gap_ev 7.225

PM7_Global_Hardness_ev 3.6125

PM7_Global_Softness_ev 0.2768166089965398

PM7_Chemical_Potential_ev 2.9495

PM7_Electronigativity_ev -2.9495

PM7_Back_Donation_Energy_ev -0.903125

PM7_Electrophilicity_ev 1.20409

OPENEYE_Name [(3~{R})-2,2,5,5-tetramethyl-1-oxido-pyrrolidin-3-yl]methanamine

SMILES C1C(C(N(C1(C)C)[O-])(C)C)CN

Canonical_SMILES NC[C@H]1CC(N(C1(C)C)O)(C)C

InChI 1/C9H19N2O/c1-8(2)5-7(6-10)9(3,4)11(8)12/h7H,5-6,10H2,1-4H3/q-1

InChI_3D 1S/C9H20N2O/c1-8(2)5-7(6-10)9(3,4)11(8)12/h7,12H,5-6,10H2,1-4H3/t7-/m1/s1

AuxInfo 1/0/N:5,6,7,8,1,9,2,3,4,11,10,12/E:(1,2)(3,4)/CRV:12-1/rA:31cCCCCCCCCCNNO-HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s4;s4;s2;s3s4;s9;s10;s1;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.9056,.241,0;-.8077,1.8171,0;1.8142,1.8173,0;2.9108,.2372,0;.8172,-1.7403,0;.5008,1.5426,0;.7118,-2.7347,0;.4993,2.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;-1.7025,-.2159,0;-2.1087,.6979,0;-2.3625,.0379,0;-1.2404,1.5665,0;-.3751,2.0677,0;-1.0583,2.2498,0;1.3815,2.0678,0;2.247,1.5668,0;2.0647,2.25,0;3.1149,.6937,0;2.7066,-.2192,0;3.3672,.0331,0;1.3144,-1.7929,0;.32,-1.6876,0;1.1161,-3.0289,0;.2549,-2.9377,0;

Duplicates ChEBI187887_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187887_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187887_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187887_s0_p0.sdf

Formula	C₉H₁₉N₂O
MW	171.26
InChIKey	FVDBBUPTCCRQIF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	32
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.2
logP	1.8516
PSA	49.49
MR	53.5869
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.32973
PM7_Total_Energy_ev	-2027.69023
PM7_Electronic_Energy_ev	-13078.69718
PM7_Dipole_Debye	8.18781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.663
PM7_LUMO_Energy_ev	6.562
PM7_COSMO_Area_square_ang	212.97
PM7_COSMO_Volue_cubic_ang	243.36
PM7_Electron_Affinity_ev	-6.562
PM7_Ionization_Energy_ev	0.663
PM7_Energy_Gap_ev	7.225
PM7_Global_Hardness_ev	3.6125
PM7_Global_Softness_ev	0.2768166089965398
PM7_Chemical_Potential_ev	2.9495
PM7_Electronigativity_ev	-2.9495
PM7_Back_Donation_Energy_ev	-0.903125
PM7_Electrophilicity_ev	1.20409
OPENEYE_Name	[(3~{R})-2,2,5,5-tetramethyl-1-oxido-pyrrolidin-3-yl]methanamine
SMILES	C1C(C(N(C1(C)C)[O-])(C)C)CN
Canonical_SMILES	NC[C@H]1CC(N(C1(C)C)O)(C)C
InChI	1/C9H19N2O/c1-8(2)5-7(6-10)9(3,4)11(8)12/h7H,5-6,10H2,1-4H3/q-1
InChI_3D	1S/C9H20N2O/c1-8(2)5-7(6-10)9(3,4)11(8)12/h7,12H,5-6,10H2,1-4H3/t7-/m1/s1
AuxInfo	1/0/N:5,6,7,8,1,9,2,3,4,11,10,12/E:(1,2)(3,4)/CRV:12-1/rA:31cCCCCCCCCCNNO-HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s3;s4;s4;s2;s3s4;s9;s10;s1;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.9056,.241,0;-.8077,1.8171,0;1.8142,1.8173,0;2.9108,.2372,0;.8172,-1.7403,0;.5008,1.5426,0;.7118,-2.7347,0;.4993,2.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;-1.7025,-.2159,0;-2.1087,.6979,0;-2.3625,.0379,0;-1.2404,1.5665,0;-.3751,2.0677,0;-1.0583,2.2498,0;1.3815,2.0678,0;2.247,1.5668,0;2.0647,2.25,0;3.1149,.6937,0;2.7066,-.2192,0;3.3672,.0331,0;1.3144,-1.7929,0;.32,-1.6876,0;1.1161,-3.0289,0;.2549,-2.9377,0;
Duplicates	ChEBI187887_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187887_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187887_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187887_s0_p0.sdf