CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13510_p0 (11271)

Formula C₁₇H₂₅NO₄

MW 307.39

InChIKey OWYLAEYXIQKAOL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 2.709

PSA 48

MR 89.6515

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.96036

PM7_Total_Energy_ev -3791.83443

PM7_Electronic_Energy_ev -29830.47455

PM7_Dipole_Debye 3.7157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.489

PM7_LUMO_Energy_ev 0.052

PM7_COSMO_Area_square_ang 333.93

PM7_COSMO_Volue_cubic_ang 393.77

PM7_Electron_Affinity_ev -0.052

PM7_Ionization_Energy_ev 8.489

PM7_Energy_Gap_ev 8.541

PM7_Global_Hardness_ev 4.2705

PM7_Global_Softness_ev 0.23416461772626157

PM7_Chemical_Potential_ev -4.2185

PM7_Electronigativity_ev 4.2185

PM7_Back_Donation_Energy_ev -1.067625

PM7_Electrophilicity_ev 2.0835665905631657

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

SMILES c1c(cc(c(c1OC)C(=O)CCCN2CCCC2)OC)OC

Canonical_SMILES COc1cc(OC)cc(c1C(=O)CCCN1CCCC1)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

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

AuxInfo 1/0/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)/rA:47nCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.2207,7.5505,0;3.0949,6.0517,0;1.3599,6.0439,0;3.0904,7.0569,0;1.3554,7.0491,0;2.2297,5.5401,0;.4947,5.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.8224,7.0672,0;.4849,8.5465,0;3.1024,4.044,0;.4962,4.5426,0;.4977,3.5426,0;.4993,2.5426,0;.5008,1.5426,0;-.3721,6.0413,0;3.9535,7.562,0;.4879,7.5465,0;2.2342,4.5401,0;2.2185,8.0505,0;3.5298,5.8049,0;.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;4.575,6.6327,0;5.0699,7.5016,0;5.2569,6.8197,0;.9849,8.548,0;-.0151,8.545,0;.4834,9.0465,0;3.3505,4.4781,0;2.8544,3.6099,0;3.5366,3.7959,0;-.0038,4.5418,0;.9962,4.5434,0;-.0023,3.5418,0;.9977,3.5434,0;.9993,2.5434,0;-.0007,2.5418,0;

Duplicates DB13510_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13510_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13510_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13510_p0.sdf

Formula	C₁₇H₂₅NO₄
MW	307.39
InChIKey	OWYLAEYXIQKAOL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	2.709
PSA	48
MR	89.6515
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.96036
PM7_Total_Energy_ev	-3791.83443
PM7_Electronic_Energy_ev	-29830.47455
PM7_Dipole_Debye	3.7157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.489
PM7_LUMO_Energy_ev	0.052
PM7_COSMO_Area_square_ang	333.93
PM7_COSMO_Volue_cubic_ang	393.77
PM7_Electron_Affinity_ev	-0.052
PM7_Ionization_Energy_ev	8.489
PM7_Energy_Gap_ev	8.541
PM7_Global_Hardness_ev	4.2705
PM7_Global_Softness_ev	0.23416461772626157
PM7_Chemical_Potential_ev	-4.2185
PM7_Electronigativity_ev	4.2185
PM7_Back_Donation_Energy_ev	-1.067625
PM7_Electrophilicity_ev	2.0835665905631657
OPENEYE_Name	4-pyrrolidin-1-yl-1-(2,4,6-trimethoxyphenyl)butan-1-one
SMILES	c1c(cc(c(c1OC)C(=O)CCCN2CCCC2)OC)OC
Canonical_SMILES	COc1cc(OC)cc(c1C(=O)CCCN1CCCC1)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
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
AuxInfo	1/0/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)/rA:47nCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.2207,7.5505,0;3.0949,6.0517,0;1.3599,6.0439,0;3.0904,7.0569,0;1.3554,7.0491,0;2.2297,5.5401,0;.4947,5.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.8224,7.0672,0;.4849,8.5465,0;3.1024,4.044,0;.4962,4.5426,0;.4977,3.5426,0;.4993,2.5426,0;.5008,1.5426,0;-.3721,6.0413,0;3.9535,7.562,0;.4879,7.5465,0;2.2342,4.5401,0;2.2185,8.0505,0;3.5298,5.8049,0;.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;4.575,6.6327,0;5.0699,7.5016,0;5.2569,6.8197,0;.9849,8.548,0;-.0151,8.545,0;.4834,9.0465,0;3.3505,4.4781,0;2.8544,3.6099,0;3.5366,3.7959,0;-.0038,4.5418,0;.9962,4.5434,0;-.0023,3.5418,0;.9977,3.5434,0;.9993,2.5434,0;-.0007,2.5418,0;
Duplicates	DB13510_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13510_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13510_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13510_p0.sdf