CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13510_p7 (11272)

Formula C₁₇H₂₆NO₄

MW 308.4

InChIKey OWYLAEYXIQKAOL-XOQXCGQFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 2.9232

PSA 49.2

MR 90.6142

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.68027

PM7_Total_Energy_ev -3799.89391

PM7_Electronic_Energy_ev -29839.42323

PM7_Dipole_Debye 9.29312

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.62

PM7_LUMO_Energy_ev -2.875

PM7_COSMO_Area_square_ang 342.13

PM7_COSMO_Volue_cubic_ang 396.49

PM7_Electron_Affinity_ev 2.875

PM7_Ionization_Energy_ev 11.62

PM7_Energy_Gap_ev 8.745

PM7_Global_Hardness_ev 4.3725

PM7_Global_Softness_ev 0.22870211549456831

PM7_Chemical_Potential_ev -7.2475

PM7_Electronigativity_ev 7.2475

PM7_Back_Donation_Energy_ev -1.093125

PM7_Electrophilicity_ev 6.006432961692395

OPENEYE_Name 4-pyrrolidin-1-ium-1-yl-1-(2,4,6-trimethoxyphenyl)butan-1-one

SMILES c1c(cc(c(c1OC)C(=O)CCC[NH+]2CCCC2)OC)OC

Canonical_SMILES COc1cc(OC)cc(c1C(=O)CCC[NH+]1CCCC1)OC

InChI 1/C17H25NO4/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18/h11-12H,4-10H2,1-3H3/p+1/fC17H26NO4/h18H/q+1

InChI_3D 1S/C17H25NO4/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18/h11-12H,4-10H2,1-3H3/p+1

AuxInfo 1/1/N:12,13,14,8,9,16,15,10,11,17,1,2,4,7,5,6,3,18,19,20,21,22/E:(2,3)(4,5)(8,9)(11,12)(15,16)(21,22)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;;s8;s8;s9;;;;s7;s15;s16;s10s11s17;d7;s4s12;s5s13;s6s14;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:-2.7478,7.7127,0;-1.0949,7.1849,0;-2.3783,6.0174,0;-1.7713,7.9284,0;-3.0547,6.7609,0;-1.3949,6.2256,0;-2.6852,5.0656,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.2647,9.8106,0;-4.7039,7.2901,0;.2551,5.6988,0;-2.0145,4.3239,0;-1.3437,3.5823,0;-.673,2.8406,0;.5008,1.5426,0;-3.6629,4.8556,0;-1.2415,9.5963,0;-4.0321,6.5494,0;-.722,5.4859,0;-3.0842,8.0825,0;-.6066,7.2928,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-.1575,9.3223,0;-.3719,10.299,0;.2237,9.9178,0;-4.3336,7.626,0;-5.0743,6.9542,0;-5.0398,7.6604,0;.1486,6.1873,0;.3615,5.2102,0;.7436,5.8052,0;-1.6436,4.6593,0;-2.3853,3.9886,0;-.9729,3.9176,0;-1.7146,3.2469,0;-.3021,3.1759,0;-1.0438,2.5052,0;.835,1.9145,0;

Duplicates DB13510_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13510_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13510_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13510_p7.sdf

Formula	C₁₇H₂₆NO₄
MW	308.4
InChIKey	OWYLAEYXIQKAOL-XOQXCGQFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	2.9232
PSA	49.2
MR	90.6142
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.68027
PM7_Total_Energy_ev	-3799.89391
PM7_Electronic_Energy_ev	-29839.42323
PM7_Dipole_Debye	9.29312
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.62
PM7_LUMO_Energy_ev	-2.875
PM7_COSMO_Area_square_ang	342.13
PM7_COSMO_Volue_cubic_ang	396.49
PM7_Electron_Affinity_ev	2.875
PM7_Ionization_Energy_ev	11.62
PM7_Energy_Gap_ev	8.745
PM7_Global_Hardness_ev	4.3725
PM7_Global_Softness_ev	0.22870211549456831
PM7_Chemical_Potential_ev	-7.2475
PM7_Electronigativity_ev	7.2475
PM7_Back_Donation_Energy_ev	-1.093125
PM7_Electrophilicity_ev	6.006432961692395
OPENEYE_Name	4-pyrrolidin-1-ium-1-yl-1-(2,4,6-trimethoxyphenyl)butan-1-one
SMILES	c1c(cc(c(c1OC)C(=O)CCC[NH+]2CCCC2)OC)OC
Canonical_SMILES	COc1cc(OC)cc(c1C(=O)CCC[NH+]1CCCC1)OC
InChI	1/C17H25NO4/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18/h11-12H,4-10H2,1-3H3/p+1/fC17H26NO4/h18H/q+1
InChI_3D	1S/C17H25NO4/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18/h11-12H,4-10H2,1-3H3/p+1
AuxInfo	1/1/N:12,13,14,8,9,16,15,10,11,17,1,2,4,7,5,6,3,18,19,20,21,22/E:(2,3)(4,5)(8,9)(11,12)(15,16)(21,22)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;;s8;s8;s9;;;;s7;s15;s16;s10s11s17;d7;s4s12;s5s13;s6s14;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:-2.7478,7.7127,0;-1.0949,7.1849,0;-2.3783,6.0174,0;-1.7713,7.9284,0;-3.0547,6.7609,0;-1.3949,6.2256,0;-2.6852,5.0656,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.2647,9.8106,0;-4.7039,7.2901,0;.2551,5.6988,0;-2.0145,4.3239,0;-1.3437,3.5823,0;-.673,2.8406,0;.5008,1.5426,0;-3.6629,4.8556,0;-1.2415,9.5963,0;-4.0321,6.5494,0;-.722,5.4859,0;-3.0842,8.0825,0;-.6066,7.2928,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-.1575,9.3223,0;-.3719,10.299,0;.2237,9.9178,0;-4.3336,7.626,0;-5.0743,6.9542,0;-5.0398,7.6604,0;.1486,6.1873,0;.3615,5.2102,0;.7436,5.8052,0;-1.6436,4.6593,0;-2.3853,3.9886,0;-.9729,3.9176,0;-1.7146,3.2469,0;-.3021,3.1759,0;-1.0438,2.5052,0;.835,1.9145,0;
Duplicates	DB13510_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13510_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13510_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13510_p7.sdf