CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36285_t0 (11782)

Formula C₁₅H₂₃NO₂

MW 249.35

InChIKey HISDAJRMKAJROU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 3.7139

PSA 33.37

MR 76.1135

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.96538

PM7_Total_Energy_ev -2927.31468

PM7_Electronic_Energy_ev -22517.87344

PM7_Dipole_Debye 5.34627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.173

PM7_LUMO_Energy_ev 0.451

PM7_COSMO_Area_square_ang 271.16

PM7_COSMO_Volue_cubic_ang 323.18

PM7_Electron_Affinity_ev -0.451

PM7_Ionization_Energy_ev 8.173

PM7_Energy_Gap_ev 8.624

PM7_Global_Hardness_ev 4.312

PM7_Global_Softness_ev 0.23191094619666047

PM7_Chemical_Potential_ev -3.861

PM7_Electronigativity_ev 3.861

PM7_Back_Donation_Energy_ev -1.078

PM7_Electrophilicity_ev 1.7285854591836736

OPENEYE_Name (1~{R},4~{S},5~{R},7~{S},9~{a}~{S})-4-(3-furyl)-1,7-dimethyl-5-oxido-2,3,4,6,7,8,9,9~{a}-octahydro-1~{H}-quinolizin-5-ium

SMILES c1cocc1C2CCC(C3[N+]2(CC(CC3)C)[O-])C

Canonical_SMILES C[C@H]1CC[C@@H]2[N@@+](C1)(O)[C@@H](CC[C@H]2C)c1ccoc1

InChI 1/C15H23NO2/c1-11-3-5-14-12(2)4-6-15(16(14,17)9-11)13-7-8-18-10-13/h7-8,10-12,14-15H,3-6,9H2,1-2H3

InChI_3D 1S/C15H24NO2/c1-11-3-5-14-12(2)4-6-15(16(14,17)9-11)13-7-8-18-10-13/h7-8,10-12,14-15,17H,3-6,9H2,1-2H3/q+1/t11-,12+,14-,15-,16+/m0/s1

AuxInfo 1/0/N:14,15,7,6,8,5,1,2,9,3,11,12,4,13,10,16,17,18/CRV:16+1,17-1/rA:41cCCCCCCCCCCCCCCCN+O-OHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;s5;;s7;;s4s5;s7s9;s6;s8s12;s11;s12;s9s10s13;s16;s2s3;s1;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:-.0374,-3.8163,0;-.8894,-4.3397,0;-1.2734,-2.7661,0;-.2748,-2.8433,0;-.0051,-1.0055,0;;3.4775,-.0189,0;2.6077,.4925,0;2.5959,-1.5215,0;.8584,-1.5098,0;3.4717,-1.026,0;.8685,.5011,0;1.7375,-.0088,0;5.1971,-.7338,0;-.253,1.8445,0;1.7315,-1.0158,0;.8692,-.5095,0;-1.6547,-3.6954,0;.425,-4.0065,0;-.9266,-4.8383,0;-1.5356,-2.3403,0;-.1785,-1.4745,0;-.4971,-.9162,0;-.4927,-.0851,0;-.1701,.4702,0;3.6519,.4497,0;3.9693,-.1089,0;2.2876,.8766,0;2.9312,.8737,0;2.9143,-1.907,0;2.2719,-1.9023,0;1.1769,-1.8952,0;3.6391,-1.4972,0;1.1917,.8826,0;2.1696,-.2603,0;5.1136,-.2408,0;5.2806,-1.2267,0;5.6901,-.6503,0;-.6368,1.5241,0;.1309,2.1649,0;-.5734,2.2284,0;

Duplicates ChEBI36285_t0;ChEBI36285_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36285_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36285_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36285_t0.sdf

Formula	C₁₅H₂₃NO₂
MW	249.35
InChIKey	HISDAJRMKAJROU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	3.7139
PSA	33.37
MR	76.1135
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.96538
PM7_Total_Energy_ev	-2927.31468
PM7_Electronic_Energy_ev	-22517.87344
PM7_Dipole_Debye	5.34627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.173
PM7_LUMO_Energy_ev	0.451
PM7_COSMO_Area_square_ang	271.16
PM7_COSMO_Volue_cubic_ang	323.18
PM7_Electron_Affinity_ev	-0.451
PM7_Ionization_Energy_ev	8.173
PM7_Energy_Gap_ev	8.624
PM7_Global_Hardness_ev	4.312
PM7_Global_Softness_ev	0.23191094619666047
PM7_Chemical_Potential_ev	-3.861
PM7_Electronigativity_ev	3.861
PM7_Back_Donation_Energy_ev	-1.078
PM7_Electrophilicity_ev	1.7285854591836736
OPENEYE_Name	(1~{R},4~{S},5~{R},7~{S},9~{a}~{S})-4-(3-furyl)-1,7-dimethyl-5-oxido-2,3,4,6,7,8,9,9~{a}-octahydro-1~{H}-quinolizin-5-ium
SMILES	c1cocc1C2CCC(C3[N+]2(CC(CC3)C)[O-])C
Canonical_SMILES	C[C@H]1CC[C@@H]2[N@@+](C1)(O)[C@@H](CC[C@H]2C)c1ccoc1
InChI	1/C15H23NO2/c1-11-3-5-14-12(2)4-6-15(16(14,17)9-11)13-7-8-18-10-13/h7-8,10-12,14-15H,3-6,9H2,1-2H3
InChI_3D	1S/C15H24NO2/c1-11-3-5-14-12(2)4-6-15(16(14,17)9-11)13-7-8-18-10-13/h7-8,10-12,14-15,17H,3-6,9H2,1-2H3/q+1/t11-,12+,14-,15-,16+/m0/s1
AuxInfo	1/0/N:14,15,7,6,8,5,1,2,9,3,11,12,4,13,10,16,17,18/CRV:16+1,17-1/rA:41cCCCCCCCCCCCCCCCN+O-OHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;s5;;s7;;s4s5;s7s9;s6;s8s12;s11;s12;s9s10s13;s16;s2s3;s1;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:-.0374,-3.8163,0;-.8894,-4.3397,0;-1.2734,-2.7661,0;-.2748,-2.8433,0;-.0051,-1.0055,0;;3.4775,-.0189,0;2.6077,.4925,0;2.5959,-1.5215,0;.8584,-1.5098,0;3.4717,-1.026,0;.8685,.5011,0;1.7375,-.0088,0;5.1971,-.7338,0;-.253,1.8445,0;1.7315,-1.0158,0;.8692,-.5095,0;-1.6547,-3.6954,0;.425,-4.0065,0;-.9266,-4.8383,0;-1.5356,-2.3403,0;-.1785,-1.4745,0;-.4971,-.9162,0;-.4927,-.0851,0;-.1701,.4702,0;3.6519,.4497,0;3.9693,-.1089,0;2.2876,.8766,0;2.9312,.8737,0;2.9143,-1.907,0;2.2719,-1.9023,0;1.1769,-1.8952,0;3.6391,-1.4972,0;1.1917,.8826,0;2.1696,-.2603,0;5.1136,-.2408,0;5.2806,-1.2267,0;5.6901,-.6503,0;-.6368,1.5241,0;.1309,2.1649,0;-.5734,2.2284,0;
Duplicates	ChEBI36285_t0;ChEBI36285_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36285_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36285_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36285_t0.sdf