CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3289_s0_p0 (1156)

Formula C₁₅H₂₆N₂O₃

MW 282.38

InChIKey XFWSJSOEWSRENH-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.48

logP 0.3755

PSA 72.8

MR 83.9283

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.73045

PM7_Total_Energy_ev -3452.5898

PM7_Electronic_Energy_ev -27213.10836

PM7_Dipole_Debye 5.33742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.051

PM7_LUMO_Energy_ev 1.585

PM7_COSMO_Area_square_ang 293.5

PM7_COSMO_Volue_cubic_ang 352.55

PM7_Electron_Affinity_ev -1.585

PM7_Ionization_Energy_ev 9.051

PM7_Energy_Gap_ev 10.636

PM7_Global_Hardness_ev 5.318

PM7_Global_Softness_ev 0.188040616773223

PM7_Chemical_Potential_ev -3.733

PM7_Electronigativity_ev 3.733

PM7_Back_Donation_Energy_ev -1.3295

PM7_Electrophilicity_ev 1.310200169236555

OPENEYE_Name (6~{S})-6-[(1~{S},3~{R},5~{S},8~{R},9~{a}~{S})-8-hydroxy-1-(hydroxymethyl)-2,3,4,6,7,8,9,9~{a}-octahydro-1~{H}-quinolizin-3-yl]piperidin-2-one

SMILES C1(=O)CCCC(N1)C2CC(C3CC(CCN3C2)O)CO

Canonical_SMILES OC[C@H]1C[C@H](CN2[C@H]1C[C@H](O)CC2)[C@@H]1CCCC(=O)N1

InChI 1/C15H26N2O3/c18-9-11-6-10(13-2-1-3-15(20)16-13)8-17-5-4-12(19)7-14(11)17/h10-14,18-19H,1-9H2,(H,16,20)/f/h16H

InChI_3D 1S/C15H26N2O3/c18-9-11-6-10(13-2-1-3-15(20)16-13)8-17-5-4-12(19)7-14(11)17/h10-14,18-19H,1-9H2,(H,16,20)/t10-,11-,12-,13+,14+/m1/s1

AuxInfo 1/1/N:3,4,2,5,8,6,7,9,15,10,11,14,12,13,1,16,17,20,19,18/F:m/rA:46cCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;;;s5;;s6s9;s6;s4s10;s7s11;s5s7;s11;s1s12;s8s9s13;d1;s14;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s15;s16;s19;s20;/rC:-2.3469,-2.6451,0;-2.348,-3.6503,0;-1.481,-4.1487,0;-.613,-3.6521,0;3.4717,-1.026,0;;2.6077,.4925,0;2.5959,-1.5215,0;.8584,-1.5098,0;-.0051,-1.0055,0;.8685,.5011,0;-.6119,-2.6469,0;1.7375,-.0088,0;3.4775,-.0189,0;-.253,1.8445,0;-1.4788,-2.1383,0;1.7315,-1.0158,0;-3.2138,-2.1467,0;4.0879,1.6212,0;-.8938,2.6122,0;-2.5186,-4.1203,0;-2.8404,-3.5634,0;-1.1604,-4.5324,0;-1.8024,-4.5317,0;-.1204,-3.5663,0;-.4434,-4.1225,0;3.9647,-.9425,0;3.6391,-1.4972,0;-.4927,-.0851,0;-.1701,.4702,0;2.2876,.8766,0;2.9312,.8737,0;2.9143,-1.907,0;2.2719,-1.9023,0;1.1769,-1.8952,0;.5346,-1.8908,0;-.4971,-.9162,0;1.1917,.8826,0;-.1197,-2.7353,0;2.1696,-.2603,0;3.9693,-.1089,0;-.6368,1.5241,0;.1309,2.1649,0;-1.4783,-1.6383,0;4.5809,1.7045,0;-1.3864,2.5266,0;

Duplicates ChEBI3289_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3289_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3289_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3289_s0_p0.sdf

Formula	C₁₅H₂₆N₂O₃
MW	282.38
InChIKey	XFWSJSOEWSRENH-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.48
logP	0.3755
PSA	72.8
MR	83.9283
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.73045
PM7_Total_Energy_ev	-3452.5898
PM7_Electronic_Energy_ev	-27213.10836
PM7_Dipole_Debye	5.33742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.051
PM7_LUMO_Energy_ev	1.585
PM7_COSMO_Area_square_ang	293.5
PM7_COSMO_Volue_cubic_ang	352.55
PM7_Electron_Affinity_ev	-1.585
PM7_Ionization_Energy_ev	9.051
PM7_Energy_Gap_ev	10.636
PM7_Global_Hardness_ev	5.318
PM7_Global_Softness_ev	0.188040616773223
PM7_Chemical_Potential_ev	-3.733
PM7_Electronigativity_ev	3.733
PM7_Back_Donation_Energy_ev	-1.3295
PM7_Electrophilicity_ev	1.310200169236555
OPENEYE_Name	(6~{S})-6-[(1~{S},3~{R},5~{S},8~{R},9~{a}~{S})-8-hydroxy-1-(hydroxymethyl)-2,3,4,6,7,8,9,9~{a}-octahydro-1~{H}-quinolizin-3-yl]piperidin-2-one
SMILES	C1(=O)CCCC(N1)C2CC(C3CC(CCN3C2)O)CO
Canonical_SMILES	OC[C@H]1C[C@H](CN2[C@H]1C[C@H](O)CC2)[C@@H]1CCCC(=O)N1
InChI	1/C15H26N2O3/c18-9-11-6-10(13-2-1-3-15(20)16-13)8-17-5-4-12(19)7-14(11)17/h10-14,18-19H,1-9H2,(H,16,20)/f/h16H
InChI_3D	1S/C15H26N2O3/c18-9-11-6-10(13-2-1-3-15(20)16-13)8-17-5-4-12(19)7-14(11)17/h10-14,18-19H,1-9H2,(H,16,20)/t10-,11-,12-,13+,14+/m1/s1
AuxInfo	1/1/N:3,4,2,5,8,6,7,9,15,10,11,14,12,13,1,16,17,20,19,18/F:m/rA:46cCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;;;s5;;s6s9;s6;s4s10;s7s11;s5s7;s11;s1s12;s8s9s13;d1;s14;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s15;s16;s19;s20;/rC:-2.3469,-2.6451,0;-2.348,-3.6503,0;-1.481,-4.1487,0;-.613,-3.6521,0;3.4717,-1.026,0;;2.6077,.4925,0;2.5959,-1.5215,0;.8584,-1.5098,0;-.0051,-1.0055,0;.8685,.5011,0;-.6119,-2.6469,0;1.7375,-.0088,0;3.4775,-.0189,0;-.253,1.8445,0;-1.4788,-2.1383,0;1.7315,-1.0158,0;-3.2138,-2.1467,0;4.0879,1.6212,0;-.8938,2.6122,0;-2.5186,-4.1203,0;-2.8404,-3.5634,0;-1.1604,-4.5324,0;-1.8024,-4.5317,0;-.1204,-3.5663,0;-.4434,-4.1225,0;3.9647,-.9425,0;3.6391,-1.4972,0;-.4927,-.0851,0;-.1701,.4702,0;2.2876,.8766,0;2.9312,.8737,0;2.9143,-1.907,0;2.2719,-1.9023,0;1.1769,-1.8952,0;.5346,-1.8908,0;-.4971,-.9162,0;1.1917,.8826,0;-.1197,-2.7353,0;2.1696,-.2603,0;3.9693,-.1089,0;-.6368,1.5241,0;.1309,2.1649,0;-1.4783,-1.6383,0;4.5809,1.7045,0;-1.3864,2.5266,0;
Duplicates	ChEBI3289_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3289_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3289_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3289_s0_p0.sdf