CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48364_p7 (13957)

Formula C₁₂H₂₄NO₂

MW 214.33

InChIKey HXCGBGUJRISVDD-KYTXTDEHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 0

Unbranched_Chain 1

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 2.56

logP 2.227

PSA 22.9

MR 65.0317

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.12947

PM7_Total_Energy_ev -2569.10406

PM7_Electronic_Energy_ev -19314.25181

PM7_Dipole_Debye 4.49363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.354

PM7_LUMO_Energy_ev -3.575

PM7_COSMO_Area_square_ang 242.55

PM7_COSMO_Volue_cubic_ang 289.69

PM7_Electron_Affinity_ev 3.575

PM7_Ionization_Energy_ev 14.354

PM7_Energy_Gap_ev 10.779

PM7_Global_Hardness_ev 5.3895

PM7_Global_Softness_ev 0.18554596901382317

PM7_Chemical_Potential_ev -8.9645

PM7_Electronigativity_ev 8.9645

PM7_Back_Donation_Energy_ev -1.347375

PM7_Electrophilicity_ev 7.455446725113647

OPENEYE_Name 3,3,7,7,9~{a}-pentamethyl-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)C)(C)C

Canonical_SMILES C[C@]12OCC(C[N@@H+]2CC(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/p+1/fC12H24NO2/h13H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:39nCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/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;s13;/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;2.1697,.7573,0;

Duplicates ChEBI48364_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48364_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48364_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48364_p7.sdf

Formula	C₁₂H₂₄NO₂
MW	214.33
InChIKey	HXCGBGUJRISVDD-KYTXTDEHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	0
Unbranched_Chain	1
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	2.56
logP	2.227
PSA	22.9
MR	65.0317
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.12947
PM7_Total_Energy_ev	-2569.10406
PM7_Electronic_Energy_ev	-19314.25181
PM7_Dipole_Debye	4.49363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.354
PM7_LUMO_Energy_ev	-3.575
PM7_COSMO_Area_square_ang	242.55
PM7_COSMO_Volue_cubic_ang	289.69
PM7_Electron_Affinity_ev	3.575
PM7_Ionization_Energy_ev	14.354
PM7_Energy_Gap_ev	10.779
PM7_Global_Hardness_ev	5.3895
PM7_Global_Softness_ev	0.18554596901382317
PM7_Chemical_Potential_ev	-8.9645
PM7_Electronigativity_ev	8.9645
PM7_Back_Donation_Energy_ev	-1.347375
PM7_Electrophilicity_ev	7.455446725113647
OPENEYE_Name	3,3,7,7,9~{a}-pentamethyl-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)C)(C)C
Canonical_SMILES	C[C@]12OCC(C[N@@H+]2CC(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/p+1/fC12H24NO2/h13H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:39nCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/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;s13;/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;2.1697,.7573,0;
Duplicates	ChEBI48364_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48364_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48364_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48364_p7.sdf