CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01487 (1685)

Formula C₁₇H₂₇NO₃

MW 293.41

InChIKey LMBMDLOSPKIWAP-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 3.0326

PSA 58.56

MR 85.2095

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.33286

PM7_Total_Energy_ev -3525.11341

PM7_Electronic_Energy_ev -26760.20722

PM7_Dipole_Debye 6.30798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.948

PM7_LUMO_Energy_ev 0.227

PM7_COSMO_Area_square_ang 339.86

PM7_COSMO_Volue_cubic_ang 393.19

PM7_Electron_Affinity_ev -0.227

PM7_Ionization_Energy_ev 8.948

PM7_Energy_Gap_ev 9.175

PM7_Global_Hardness_ev 4.5875

PM7_Global_Softness_ev 0.21798365122615804

PM7_Chemical_Potential_ev -4.3605

PM7_Electronigativity_ev 4.3605

PM7_Back_Donation_Energy_ev -1.146875

PM7_Electrophilicity_ev 2.072366239782016

OPENEYE_Name ~{N}-[2-ethyl-2-(3-methoxyphenyl)butyl]-4-hydroxy-butanamide

SMILES c1cc(cc(c1)OC)C(CC)(CC)CNC(=O)CCCO

Canonical_SMILES OCCCC(=O)NCC(c1cccc(c1)OC)(CC)CC

InChI 1/C17H27NO3/c1-4-17(5-2,13-18-16(20)10-7-11-19)14-8-6-9-15(12-14)21-3/h6,8-9,12,19H,4-5,7,10-11,13H2,1-3H3,(H,18,20)/f/h18H

InChI_3D 1S/C17H27NO3/c1-4-17(5-2,13-18-16(20)10-7-11-19)14-8-6-9-15(12-14)21-3/h6,8-9,12,19H,4-5,7,10-11,13H2,1-3H3,(H,18,20)

AuxInfo 1/1/N:8,9,10,12,13,1,14,2,3,11,16,4,15,5,6,7,17,18,20,19,21/E:(1,2)(4,5)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;s7;s8;s9;s11;;s14;s5s12s13s15;s7s15;d7;s16;s6s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s20;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.3301,-.5075,0;2.7353,1.7268,0;.7303,-1.7344,0;-.866,3.5104,0;5.1954,-1.0088,0;2.2341,.8615,0;1.2315,-.8691,0;6.0607,-1.51,0;2.5981,-.505,0;6.926,-2.0113,0;1.7328,-.0038,0;3.4634,-1.0063,0;4.3316,.4925,0;7.7913,-2.5125,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3027,1.9775,0;3.168,1.4762,0;2.9859,2.1595,0;1.1629,-1.985,0;.2976,-1.4837,0;.4797,-2.167,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;5.4461,-.5761,0;4.9448,-1.4414,0;2.6667,.6109,0;1.8014,1.1122,0;.7989,-.6184,0;1.6642,-1.1197,0;6.3114,-1.0774,0;5.8101,-1.9427,0;2.8487,-.0724,0;2.3475,-.9377,0;7.1767,-1.5786,0;6.6754,-2.4439,0;3.4627,-1.5063,0;8.2247,-2.2632,0;

Duplicates DB01487

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01487.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01487.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01487.sdf

Formula	C₁₇H₂₇NO₃
MW	293.41
InChIKey	LMBMDLOSPKIWAP-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	3.0326
PSA	58.56
MR	85.2095
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.33286
PM7_Total_Energy_ev	-3525.11341
PM7_Electronic_Energy_ev	-26760.20722
PM7_Dipole_Debye	6.30798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.948
PM7_LUMO_Energy_ev	0.227
PM7_COSMO_Area_square_ang	339.86
PM7_COSMO_Volue_cubic_ang	393.19
PM7_Electron_Affinity_ev	-0.227
PM7_Ionization_Energy_ev	8.948
PM7_Energy_Gap_ev	9.175
PM7_Global_Hardness_ev	4.5875
PM7_Global_Softness_ev	0.21798365122615804
PM7_Chemical_Potential_ev	-4.3605
PM7_Electronigativity_ev	4.3605
PM7_Back_Donation_Energy_ev	-1.146875
PM7_Electrophilicity_ev	2.072366239782016
OPENEYE_Name	~{N}-[2-ethyl-2-(3-methoxyphenyl)butyl]-4-hydroxy-butanamide
SMILES	c1cc(cc(c1)OC)C(CC)(CC)CNC(=O)CCCO
Canonical_SMILES	OCCCC(=O)NCC(c1cccc(c1)OC)(CC)CC
InChI	1/C17H27NO3/c1-4-17(5-2,13-18-16(20)10-7-11-19)14-8-6-9-15(12-14)21-3/h6,8-9,12,19H,4-5,7,10-11,13H2,1-3H3,(H,18,20)/f/h18H
InChI_3D	1S/C17H27NO3/c1-4-17(5-2,13-18-16(20)10-7-11-19)14-8-6-9-15(12-14)21-3/h6,8-9,12,19H,4-5,7,10-11,13H2,1-3H3,(H,18,20)
AuxInfo	1/1/N:8,9,10,12,13,1,14,2,3,11,16,4,15,5,6,7,17,18,20,19,21/E:(1,2)(4,5)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;s7;s8;s9;s11;;s14;s5s12s13s15;s7s15;d7;s16;s6s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s20;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.3301,-.5075,0;2.7353,1.7268,0;.7303,-1.7344,0;-.866,3.5104,0;5.1954,-1.0088,0;2.2341,.8615,0;1.2315,-.8691,0;6.0607,-1.51,0;2.5981,-.505,0;6.926,-2.0113,0;1.7328,-.0038,0;3.4634,-1.0063,0;4.3316,.4925,0;7.7913,-2.5125,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3027,1.9775,0;3.168,1.4762,0;2.9859,2.1595,0;1.1629,-1.985,0;.2976,-1.4837,0;.4797,-2.167,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;5.4461,-.5761,0;4.9448,-1.4414,0;2.6667,.6109,0;1.8014,1.1122,0;.7989,-.6184,0;1.6642,-1.1197,0;6.3114,-1.0774,0;5.8101,-1.9427,0;2.8487,-.0724,0;2.3475,-.9377,0;7.1767,-1.5786,0;6.6754,-2.4439,0;3.4627,-1.5063,0;8.2247,-2.2632,0;
Duplicates	DB01487
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01487.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01487.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01487.sdf