CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4427_p0 (1746)

Formula C₁₅H₂₃NO

MW 233.35

InChIKey VACYOTYBTLYIEB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 3.789

PSA 16.38

MR 74.327

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.79311

PM7_Total_Energy_ev -2633.94316

PM7_Electronic_Energy_ev -19989.68786

PM7_Dipole_Debye 1.42637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.402

PM7_LUMO_Energy_ev 0.639

PM7_COSMO_Area_square_ang 264.33

PM7_COSMO_Volue_cubic_ang 314.36

PM7_Electron_Affinity_ev -0.639

PM7_Ionization_Energy_ev 8.402

PM7_Energy_Gap_ev 9.041

PM7_Global_Hardness_ev 4.5205

PM7_Global_Softness_ev 0.22121446742616968

PM7_Chemical_Potential_ev -3.8815

PM7_Electronigativity_ev 3.8815

PM7_Back_Donation_Energy_ev -1.130125

PM7_Electrophilicity_ev 1.6664132562769605

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

SMILES c1cocc1C2CCC(C3N2CC(CC3)C)C

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

InChI 1/C15H23NO/c1-11-3-5-14-12(2)4-6-15(16(14)9-11)13-7-8-17-10-13/h7-8,10-12,14-15H,3-6,9H2,1-2H3

InChI_3D 1S/C15H23NO/c1-11-3-5-14-12(2)4-6-15(16(14)9-11)13-7-8-17-10-13/h7-8,10-12,14-15H,3-6,9H2,1-2H3/t11-,12+,14-,15-/m0/s1

AuxInfo 1/0/N:14,15,7,6,8,5,1,2,9,3,11,12,4,13,10,16,17/rA:40cCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;s5;;s7;;s4s5;s7s9;s6;s8s12;s11;s12;s9s10s13;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;-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 ChEBI4427_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4427_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4427_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4427_p0.sdf

Formula	C₁₅H₂₃NO
MW	233.35
InChIKey	VACYOTYBTLYIEB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	3.789
PSA	16.38
MR	74.327
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.79311
PM7_Total_Energy_ev	-2633.94316
PM7_Electronic_Energy_ev	-19989.68786
PM7_Dipole_Debye	1.42637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.402
PM7_LUMO_Energy_ev	0.639
PM7_COSMO_Area_square_ang	264.33
PM7_COSMO_Volue_cubic_ang	314.36
PM7_Electron_Affinity_ev	-0.639
PM7_Ionization_Energy_ev	8.402
PM7_Energy_Gap_ev	9.041
PM7_Global_Hardness_ev	4.5205
PM7_Global_Softness_ev	0.22121446742616968
PM7_Chemical_Potential_ev	-3.8815
PM7_Electronigativity_ev	3.8815
PM7_Back_Donation_Energy_ev	-1.130125
PM7_Electrophilicity_ev	1.6664132562769605
OPENEYE_Name	(1~{R},4~{S},5~{R},7~{S},9~{a}~{S})-4-(3-furyl)-1,7-dimethyl-2,3,4,6,7,8,9,9~{a}-octahydro-1~{H}-quinolizine
SMILES	c1cocc1C2CCC(C3N2CC(CC3)C)C
Canonical_SMILES	C[C@H]1CC[C@@H]2N(C1)[C@@H](CC[C@H]2C)c1ccoc1
InChI	1/C15H23NO/c1-11-3-5-14-12(2)4-6-15(16(14)9-11)13-7-8-17-10-13/h7-8,10-12,14-15H,3-6,9H2,1-2H3
InChI_3D	1S/C15H23NO/c1-11-3-5-14-12(2)4-6-15(16(14)9-11)13-7-8-17-10-13/h7-8,10-12,14-15H,3-6,9H2,1-2H3/t11-,12+,14-,15-/m0/s1
AuxInfo	1/0/N:14,15,7,6,8,5,1,2,9,3,11,12,4,13,10,16,17/rA:40cCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;s5;;s7;;s4s5;s7s9;s6;s8s12;s11;s12;s9s10s13;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;-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	ChEBI4427_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4427_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4427_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4427_p0.sdf