CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4427_p7 (1747)

Formula C₁₅H₂₄NO

MW 234.36

InChIKey VACYOTYBTLYIEB-SGIJEAGMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 4.0032

PSA 17.58

MR 75.2897

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.27496

PM7_Total_Energy_ev -2641.88251

PM7_Electronic_Energy_ev -20363.73006

PM7_Dipole_Debye 1.83574

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.823

PM7_LUMO_Energy_ev -3.404

PM7_COSMO_Area_square_ang 267.9

PM7_COSMO_Volue_cubic_ang 318.17

PM7_Electron_Affinity_ev 3.404

PM7_Ionization_Energy_ev 12.823

PM7_Energy_Gap_ev 9.419

PM7_Global_Hardness_ev 4.7095

PM7_Global_Softness_ev 0.21233676611105212

PM7_Chemical_Potential_ev -8.1135

PM7_Electronigativity_ev 8.1135

PM7_Back_Donation_Energy_ev -1.177375

PM7_Electrophilicity_ev 6.9889459868351205

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

SMILES c1cocc1C2CCC(C3[NH+]2CC(CC3)C)C

Canonical_SMILES C[C@H]1CC[C@@H]2[N@@H+](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/p+1/fC15H24NO/h16H/q+1

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/p+1/t11-,12+,14-,15-/m0/s1

AuxInfo 1/1/N:14,15,7,6,8,5,1,2,9,3,11,12,4,13,10,16,17/F:m/rA:41cCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/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;s16;/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;1.3003,-.7626,0;

Duplicates ChEBI4427_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4427_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4427_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4427_p7.sdf

Formula	C₁₅H₂₄NO
MW	234.36
InChIKey	VACYOTYBTLYIEB-SGIJEAGMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	4.0032
PSA	17.58
MR	75.2897
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.27496
PM7_Total_Energy_ev	-2641.88251
PM7_Electronic_Energy_ev	-20363.73006
PM7_Dipole_Debye	1.83574
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.823
PM7_LUMO_Energy_ev	-3.404
PM7_COSMO_Area_square_ang	267.9
PM7_COSMO_Volue_cubic_ang	318.17
PM7_Electron_Affinity_ev	3.404
PM7_Ionization_Energy_ev	12.823
PM7_Energy_Gap_ev	9.419
PM7_Global_Hardness_ev	4.7095
PM7_Global_Softness_ev	0.21233676611105212
PM7_Chemical_Potential_ev	-8.1135
PM7_Electronigativity_ev	8.1135
PM7_Back_Donation_Energy_ev	-1.177375
PM7_Electrophilicity_ev	6.9889459868351205
OPENEYE_Name	(1~{R},4~{S},5~{R},7~{S},9~{a}~{S})-4-(3-furyl)-1,7-dimethyl-1,2,3,4,5,6,7,8,9,9~{a}-decahydroquinolizin-5-ium
SMILES	c1cocc1C2CCC(C3[NH+]2CC(CC3)C)C
Canonical_SMILES	C[C@H]1CC[C@@H]2[N@@H+](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/p+1/fC15H24NO/h16H/q+1
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/p+1/t11-,12+,14-,15-/m0/s1
AuxInfo	1/1/N:14,15,7,6,8,5,1,2,9,3,11,12,4,13,10,16,17/F:m/rA:41cCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/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;s16;/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;1.3003,-.7626,0;
Duplicates	ChEBI4427_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4427_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4427_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4427_p7.sdf