CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48370_p7 (13959)

Formula C₁₅H₃₀NO₂

MW 256.41

InChIKey NAIHRQMSYNTWEI-WHBLUHECNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.04

logP 3.3973

PSA 22.9

MR 79.4527

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.58701

PM7_Total_Energy_ev -3018.95834

PM7_Electronic_Energy_ev -25061.28491

PM7_Dipole_Debye 6.11442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.988

PM7_LUMO_Energy_ev -3.48

PM7_COSMO_Area_square_ang 298.17

PM7_COSMO_Volue_cubic_ang 354.67

PM7_Electron_Affinity_ev 3.48

PM7_Ionization_Energy_ev 13.988

PM7_Energy_Gap_ev 10.508

PM7_Global_Hardness_ev 5.254

PM7_Global_Softness_ev 0.1903311762466692

PM7_Chemical_Potential_ev -8.734

PM7_Electronigativity_ev 8.734

PM7_Back_Donation_Energy_ev -1.3135

PM7_Electrophilicity_ev 7.259493338408832

OPENEYE_Name 9~{a}-butyl-3,3,7,7-tetramethyl-4,5,6,8-tetrahydro-2~{H}-[1,3]oxazino[2,3-b][1,3]oxazin-5-ium

SMILES C1C(COC2([NH+]1CC(CO2)(C)C)CCCC)(C)C

Canonical_SMILES CCCC[C@]12OCC(C[N@@H+]2CC(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/p+1/fC15H30NO2/h16H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s16;/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;2.1697,.7573,0;

Duplicates ChEBI48370_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48370_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48370_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48370_p7.sdf

Formula	C₁₅H₃₀NO₂
MW	256.41
InChIKey	NAIHRQMSYNTWEI-WHBLUHECNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.04
logP	3.3973
PSA	22.9
MR	79.4527
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.58701
PM7_Total_Energy_ev	-3018.95834
PM7_Electronic_Energy_ev	-25061.28491
PM7_Dipole_Debye	6.11442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.988
PM7_LUMO_Energy_ev	-3.48
PM7_COSMO_Area_square_ang	298.17
PM7_COSMO_Volue_cubic_ang	354.67
PM7_Electron_Affinity_ev	3.48
PM7_Ionization_Energy_ev	13.988
PM7_Energy_Gap_ev	10.508
PM7_Global_Hardness_ev	5.254
PM7_Global_Softness_ev	0.1903311762466692
PM7_Chemical_Potential_ev	-8.734
PM7_Electronigativity_ev	8.734
PM7_Back_Donation_Energy_ev	-1.3135
PM7_Electrophilicity_ev	7.259493338408832
OPENEYE_Name	9~{a}-butyl-3,3,7,7-tetramethyl-4,5,6,8-tetrahydro-2~{H}-[1,3]oxazino[2,3-b][1,3]oxazin-5-ium
SMILES	C1C(COC2([NH+]1CC(CO2)(C)C)CCCC)(C)C
Canonical_SMILES	CCCC[C@]12OCC(C[N@@H+]2CC(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/p+1/fC15H30NO2/h16H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s16;/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;2.1697,.7573,0;
Duplicates	ChEBI48370_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48370_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48370_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48370_p7.sdf