CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6023_s0_p7 (2634)

Formula C₁₈H₂₆NO₂

MW 288.41

InChIKey SEUNPTJHBYYPOX-RYTJEDKGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 3.2014

PSA 41.74

MR 91.054

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.16076

PM7_Total_Energy_ev -3332.37605

PM7_Electronic_Energy_ev -26515.91329

PM7_Dipole_Debye 8.07289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.342

PM7_LUMO_Energy_ev -3.201

PM7_COSMO_Area_square_ang 326.69

PM7_COSMO_Volue_cubic_ang 380.38

PM7_Electron_Affinity_ev 3.201

PM7_Ionization_Energy_ev 12.342

PM7_Energy_Gap_ev 9.141

PM7_Global_Hardness_ev 4.5705

PM7_Global_Softness_ev 0.2187944426211574

PM7_Chemical_Potential_ev -7.7715

PM7_Electronigativity_ev 7.7715

PM7_Back_Donation_Energy_ev -1.142625

PM7_Electrophilicity_ev 6.607177797833935

OPENEYE_Name 2-[(1~{S},2~{S},6~{S})-6-[(2~{R})-2-hydroxybutyl]-1-methyl-1,2,3,6-tetrahydropyridin-1-ium-2-yl]-1-phenyl-ethanone

SMILES c1ccc(cc1)C(=O)CC2CC=CC([NH+]2C)CC(CC)O

Canonical_SMILES CC[C@H](C[C@H]1C=CC[C@H]([N@@H+]1C)CC(=O)c1ccccc1)O

InChI 1/C18H25NO2/c1-3-17(20)12-15-10-7-11-16(19(15)2)13-18(21)14-8-5-4-6-9-14/h4-10,15-17,20H,3,11-13H2,1-2H3/p+1/fC18H26NO2/h19H/q+1

InChI_3D 1S/C18H25NO2/c1-3-17(20)12-15-10-7-11-16(19(15)2)13-18(21)14-8-5-4-6-9-14/h4-10,15-17,20H,3,11-13H2,1-2H3/p+1/t15-,16+,17-/m1/s1

AuxInfo 1/1/N:13,14,17,1,2,3,7,4,5,8,10,16,15,6,11,12,18,9,19,21,20/E:(5,6)(8,9)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s6;s7;s8;s10;;;s9s12;s11;s13;s16s17;s11s12s14;d9;s18;s1;s2;s3;s4;s5;s7;s8;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;s19;/rC:4.7849,4.5942,0;4.4419,3.6549,0;4.1474,5.3647,0;3.4513,3.4842,0;3.1567,5.194,0;2.8037,4.2529,0;;-.8675,.4975,0;1.8182,4.0831,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.5437,.6687,0;-1.1275,3.3488,0;1.4725,3.1448,0;-2.5903,1.1954,0;-4.5592,.8443,0;-3.5748,1.0198,0;0,2.0104,0;1.1784,4.8517,0;-3.7504,2.0043,0;5.2777,4.6791,0;4.7624,3.271,0;4.3209,5.8336,0;3.2798,3.0145,0;2.838,5.5792,0;0,-.5,0;-1.3001,.2469,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-5.6315,1.1609,0;-5.4559,.1764,0;-6.0359,.5809,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;1.9417,2.9719,0;1.0033,3.3177,0;-2.6781,1.6877,0;-2.5025,.7032,0;-4.4714,.352,0;-4.647,1.3365,0;-3.487,.5276,0;-3.368,2.3265,0;.3221,2.3928,0;

Duplicates ChEBI6023_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6023_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6023_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6023_s0_p7.sdf

Formula	C₁₈H₂₆NO₂
MW	288.41
InChIKey	SEUNPTJHBYYPOX-RYTJEDKGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	3.2014
PSA	41.74
MR	91.054
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.16076
PM7_Total_Energy_ev	-3332.37605
PM7_Electronic_Energy_ev	-26515.91329
PM7_Dipole_Debye	8.07289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.342
PM7_LUMO_Energy_ev	-3.201
PM7_COSMO_Area_square_ang	326.69
PM7_COSMO_Volue_cubic_ang	380.38
PM7_Electron_Affinity_ev	3.201
PM7_Ionization_Energy_ev	12.342
PM7_Energy_Gap_ev	9.141
PM7_Global_Hardness_ev	4.5705
PM7_Global_Softness_ev	0.2187944426211574
PM7_Chemical_Potential_ev	-7.7715
PM7_Electronigativity_ev	7.7715
PM7_Back_Donation_Energy_ev	-1.142625
PM7_Electrophilicity_ev	6.607177797833935
OPENEYE_Name	2-[(1~{S},2~{S},6~{S})-6-[(2~{R})-2-hydroxybutyl]-1-methyl-1,2,3,6-tetrahydropyridin-1-ium-2-yl]-1-phenyl-ethanone
SMILES	c1ccc(cc1)C(=O)CC2CC=CC([NH+]2C)CC(CC)O
Canonical_SMILES	CC[C@H](C[C@H]1C=CC[C@H]([N@@H+]1C)CC(=O)c1ccccc1)O
InChI	1/C18H25NO2/c1-3-17(20)12-15-10-7-11-16(19(15)2)13-18(21)14-8-5-4-6-9-14/h4-10,15-17,20H,3,11-13H2,1-2H3/p+1/fC18H26NO2/h19H/q+1
InChI_3D	1S/C18H25NO2/c1-3-17(20)12-15-10-7-11-16(19(15)2)13-18(21)14-8-5-4-6-9-14/h4-10,15-17,20H,3,11-13H2,1-2H3/p+1/t15-,16+,17-/m1/s1
AuxInfo	1/1/N:13,14,17,1,2,3,7,4,5,8,10,16,15,6,11,12,18,9,19,21,20/E:(5,6)(8,9)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s6;s7;s8;s10;;;s9s12;s11;s13;s16s17;s11s12s14;d9;s18;s1;s2;s3;s4;s5;s7;s8;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;s19;/rC:4.7849,4.5942,0;4.4419,3.6549,0;4.1474,5.3647,0;3.4513,3.4842,0;3.1567,5.194,0;2.8037,4.2529,0;;-.8675,.4975,0;1.8182,4.0831,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.5437,.6687,0;-1.1275,3.3488,0;1.4725,3.1448,0;-2.5903,1.1954,0;-4.5592,.8443,0;-3.5748,1.0198,0;0,2.0104,0;1.1784,4.8517,0;-3.7504,2.0043,0;5.2777,4.6791,0;4.7624,3.271,0;4.3209,5.8336,0;3.2798,3.0145,0;2.838,5.5792,0;0,-.5,0;-1.3001,.2469,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-5.6315,1.1609,0;-5.4559,.1764,0;-6.0359,.5809,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;1.9417,2.9719,0;1.0033,3.3177,0;-2.6781,1.6877,0;-2.5025,.7032,0;-4.4714,.352,0;-4.647,1.3365,0;-3.487,.5276,0;-3.368,2.3265,0;.3221,2.3928,0;
Duplicates	ChEBI6023_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6023_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6023_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6023_s0_p7.sdf