CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48364_p0 (13956)

Formula C₁₂H₂₃NO₂

MW 213.32

InChIKey HXCGBGUJRISVDD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 2.0128

PSA 21.7

MR 64.069

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.84561

PM7_Total_Energy_ev -2562.03151

PM7_Electronic_Energy_ev -18908.85633

PM7_Dipole_Debye 2.82504

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.751

PM7_LUMO_Energy_ev 1.99

PM7_COSMO_Area_square_ang 242.21

PM7_COSMO_Volue_cubic_ang 287.43

PM7_Electron_Affinity_ev -1.99

PM7_Ionization_Energy_ev 8.751

PM7_Energy_Gap_ev 10.741

PM7_Global_Hardness_ev 5.3705

PM7_Global_Softness_ev 0.18620240201098595

PM7_Chemical_Potential_ev -3.3805

PM7_Electronigativity_ev 3.3805

PM7_Back_Donation_Energy_ev -1.342625

PM7_Electrophilicity_ev 1.0639400661018528

OPENEYE_Name 3,3,7,7,9~{a}-pentamethyl-2,4,6,8-tetrahydro-[1,3]oxazino[2,3-b][1,3]oxazine

SMILES C1C(COC2(N1CC(CO2)(C)C)C)(C)C

Canonical_SMILES C[C@]12OCC(CN2CC(CO1)(C)C)(C)C

InChI 1/C12H23NO2/c1-10(2)6-13-7-11(3,4)9-15-12(13,5)14-8-10/h6-9H2,1-5H3

InChI_3D 1S/C12H23NO2/c1-10(2)6-13-7-11(3,4)9-15-12(13,5)14-8-10/h6-9H2,1-5H3

AuxInfo 1/0/N:8,9,10,11,12,1,2,3,4,5,6,7,13,14,15/E:(1,2,3,4)(6,7)(8,9)(10,11)(14,15)/rA:38nCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;;s5;s5;s6;s6;s7;s1s2s7;s3s7;s4s7;s1;s1;s2;s2;s3;s3;s4;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:.8679,1.5135,0;2.6012,1.5124,0;;3.4748,.0022,0;0,1.0057,0;3.4735,1.0079,0;1.7371,0,0;-1.7228,.6985,0;-.6049,2.6478,0;4.0722,2.6523,0;5.1971,.7051,0;1.7352,-1.75,0;1.7358,1.0057,0;.8679,-.4978,0;2.6038,-.4989,0;.5458,1.8959,0;1.19,1.8959,0;2.2783,1.8942,0;2.922,1.8959,0;-.1701,-.4702,0;-.4925,.0864,0;3.9672,.0892,0;3.6455,-.4677,0;-1.6351,.2063,0;-2.2151,.6107,0;-1.8106,1.1907,0;-1.0741,2.475,0;-.1357,2.8207,0;-.7777,3.117,0;3.6023,2.8234,0;4.542,2.4813,0;4.2432,3.1222,0;5.2836,1.1975,0;5.1106,.2126,0;5.6896,.6185,0;2.2352,-1.7505,0;1.2352,-1.7494,0;1.7346,-2.25,0;

Duplicates ChEBI48364_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48364_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48364_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48364_p0.sdf

Formula	C₁₂H₂₃NO₂
MW	213.32
InChIKey	HXCGBGUJRISVDD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	2.0128
PSA	21.7
MR	64.069
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.84561
PM7_Total_Energy_ev	-2562.03151
PM7_Electronic_Energy_ev	-18908.85633
PM7_Dipole_Debye	2.82504
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.751
PM7_LUMO_Energy_ev	1.99
PM7_COSMO_Area_square_ang	242.21
PM7_COSMO_Volue_cubic_ang	287.43
PM7_Electron_Affinity_ev	-1.99
PM7_Ionization_Energy_ev	8.751
PM7_Energy_Gap_ev	10.741
PM7_Global_Hardness_ev	5.3705
PM7_Global_Softness_ev	0.18620240201098595
PM7_Chemical_Potential_ev	-3.3805
PM7_Electronigativity_ev	3.3805
PM7_Back_Donation_Energy_ev	-1.342625
PM7_Electrophilicity_ev	1.0639400661018528
OPENEYE_Name	3,3,7,7,9~{a}-pentamethyl-2,4,6,8-tetrahydro-[1,3]oxazino[2,3-b][1,3]oxazine
SMILES	C1C(COC2(N1CC(CO2)(C)C)C)(C)C
Canonical_SMILES	C[C@]12OCC(CN2CC(CO1)(C)C)(C)C
InChI	1/C12H23NO2/c1-10(2)6-13-7-11(3,4)9-15-12(13,5)14-8-10/h6-9H2,1-5H3
InChI_3D	1S/C12H23NO2/c1-10(2)6-13-7-11(3,4)9-15-12(13,5)14-8-10/h6-9H2,1-5H3
AuxInfo	1/0/N:8,9,10,11,12,1,2,3,4,5,6,7,13,14,15/E:(1,2,3,4)(6,7)(8,9)(10,11)(14,15)/rA:38nCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;;s5;s5;s6;s6;s7;s1s2s7;s3s7;s4s7;s1;s1;s2;s2;s3;s3;s4;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:.8679,1.5135,0;2.6012,1.5124,0;;3.4748,.0022,0;0,1.0057,0;3.4735,1.0079,0;1.7371,0,0;-1.7228,.6985,0;-.6049,2.6478,0;4.0722,2.6523,0;5.1971,.7051,0;1.7352,-1.75,0;1.7358,1.0057,0;.8679,-.4978,0;2.6038,-.4989,0;.5458,1.8959,0;1.19,1.8959,0;2.2783,1.8942,0;2.922,1.8959,0;-.1701,-.4702,0;-.4925,.0864,0;3.9672,.0892,0;3.6455,-.4677,0;-1.6351,.2063,0;-2.2151,.6107,0;-1.8106,1.1907,0;-1.0741,2.475,0;-.1357,2.8207,0;-.7777,3.117,0;3.6023,2.8234,0;4.542,2.4813,0;4.2432,3.1222,0;5.2836,1.1975,0;5.1106,.2126,0;5.6896,.6185,0;2.2352,-1.7505,0;1.2352,-1.7494,0;1.7346,-2.25,0;
Duplicates	ChEBI48364_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48364_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48364_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48364_p0.sdf