CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48370_p0 (13958)

Formula C₁₅H₂₉NO₂

MW 255.4

InChIKey NAIHRQMSYNTWEI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 4

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 4.04

logP 3.1831

PSA 21.7

MR 78.49

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.26639

PM7_Total_Energy_ev -3011.84014

PM7_Electronic_Energy_ev -24607.66206

PM7_Dipole_Debye 2.71802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.739

PM7_LUMO_Energy_ev 1.999

PM7_COSMO_Area_square_ang 297.36

PM7_COSMO_Volue_cubic_ang 351.98

PM7_Electron_Affinity_ev -1.999

PM7_Ionization_Energy_ev 8.739

PM7_Energy_Gap_ev 10.738

PM7_Global_Hardness_ev 5.369

PM7_Global_Softness_ev 0.18625442354255914

PM7_Chemical_Potential_ev -3.37

PM7_Electronigativity_ev 3.37

PM7_Back_Donation_Energy_ev -1.34225

PM7_Electrophilicity_ev 1.0576364313652449

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

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

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

InChI 1/C15H29NO2/c1-6-7-8-15-16(9-13(2,3)11-17-15)10-14(4,5)12-18-15/h6-12H2,1-5H3

InChI_3D 1S/C15H29NO2/c1-6-7-8-15-16(9-13(2,3)11-17-15)10-14(4,5)12-18-15/h6-12H2,1-5H3

AuxInfo 1/0/N:12,8,9,10,11,14,15,13,1,2,3,4,5,6,7,16,17,18/E:(2,3,4,5)(9,10)(11,12)(13,14)(17,18)/rA:47nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;;s5;s5;s6;s6;;s7;s12;s13s14;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;s13;s13;s14;s14;s15;s15;/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;1.7319,-4.75,0;1.7352,-1.75,0;1.733,-3.75,0;1.7341,-2.75,0;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;2.2319,-4.7505,0;1.2319,-4.7494,0;1.7313,-5.25,0;2.2352,-1.7505,0;1.2352,-1.7494,0;1.233,-3.7494,0;2.233,-3.7505,0;2.2341,-2.7505,0;1.2341,-2.7494,0;

Duplicates ChEBI48370_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48370_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48370_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48370_p0.sdf

Formula	C₁₅H₂₉NO₂
MW	255.4
InChIKey	NAIHRQMSYNTWEI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	4
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	4.04
logP	3.1831
PSA	21.7
MR	78.49
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.26639
PM7_Total_Energy_ev	-3011.84014
PM7_Electronic_Energy_ev	-24607.66206
PM7_Dipole_Debye	2.71802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.739
PM7_LUMO_Energy_ev	1.999
PM7_COSMO_Area_square_ang	297.36
PM7_COSMO_Volue_cubic_ang	351.98
PM7_Electron_Affinity_ev	-1.999
PM7_Ionization_Energy_ev	8.739
PM7_Energy_Gap_ev	10.738
PM7_Global_Hardness_ev	5.369
PM7_Global_Softness_ev	0.18625442354255914
PM7_Chemical_Potential_ev	-3.37
PM7_Electronigativity_ev	3.37
PM7_Back_Donation_Energy_ev	-1.34225
PM7_Electrophilicity_ev	1.0576364313652449
OPENEYE_Name	9~{a}-butyl-3,3,7,7-tetramethyl-2,4,6,8-tetrahydro-[1,3]oxazino[2,3-b][1,3]oxazine
SMILES	C1C(COC2(N1CC(CO2)(C)C)CCCC)(C)C
Canonical_SMILES	CCCC[C@]12OCC(CN2CC(CO1)(C)C)(C)C
InChI	1/C15H29NO2/c1-6-7-8-15-16(9-13(2,3)11-17-15)10-14(4,5)12-18-15/h6-12H2,1-5H3
InChI_3D	1S/C15H29NO2/c1-6-7-8-15-16(9-13(2,3)11-17-15)10-14(4,5)12-18-15/h6-12H2,1-5H3
AuxInfo	1/0/N:12,8,9,10,11,14,15,13,1,2,3,4,5,6,7,16,17,18/E:(2,3,4,5)(9,10)(11,12)(13,14)(17,18)/rA:47nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;;s5;s5;s6;s6;;s7;s12;s13s14;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;s13;s13;s14;s14;s15;s15;/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;1.7319,-4.75,0;1.7352,-1.75,0;1.733,-3.75,0;1.7341,-2.75,0;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;2.2319,-4.7505,0;1.2319,-4.7494,0;1.7313,-5.25,0;2.2352,-1.7505,0;1.2352,-1.7494,0;1.233,-3.7494,0;2.233,-3.7505,0;2.2341,-2.7505,0;1.2341,-2.7494,0;
Duplicates	ChEBI48370_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48370_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48370_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48370_p0.sdf