CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13316_p0 (11050)

Formula C₁₇H₂₅NO₄

MW 307.39

InChIKey WDKXLLJDNUBYCY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 2.9622

PSA 64.63

MR 86.0497

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.57809

PM7_Total_Energy_ev -3793.47718

PM7_Electronic_Energy_ev -28822.60889

PM7_Dipole_Debye 3.07479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.087

PM7_LUMO_Energy_ev -0.097

PM7_COSMO_Area_square_ang 353.29

PM7_COSMO_Volue_cubic_ang 403.19

PM7_Electron_Affinity_ev 0.097

PM7_Ionization_Energy_ev 9.087

PM7_Energy_Gap_ev 8.99

PM7_Global_Hardness_ev 4.495

PM7_Global_Softness_ev 0.22246941045606228

PM7_Chemical_Potential_ev -4.592

PM7_Electronigativity_ev 4.592

PM7_Back_Donation_Energy_ev -1.12375

PM7_Electrophilicity_ev 2.3455466073414906

OPENEYE_Name [4-[2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate

SMILES c1cc(c(cc1CCNC)OC(=O)C(C)C)OC(=O)C(C)C

Canonical_SMILES CNCCc1ccc(c(c1)OC(=O)C(C)C)OC(=O)C(C)C

InChI 1/C17H25NO4/c1-11(2)16(19)21-14-7-6-13(8-9-18-5)10-15(14)22-17(20)12(3)4/h6-7,10-12,18H,8-9H2,1-5H3

InChI_3D 1S/C17H25NO4/c1-11(2)16(19)21-14-7-6-13(8-9-18-5)10-15(14)22-17(20)12(3)4/h6-7,10-12,18H,8-9H2,1-5H3

AuxInfo 1/0/N:9,10,11,12,13,1,2,14,15,3,16,17,4,5,6,7,8,18,19,20,21,22/E:(1,2)(3,4)/rA:47nCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;;;;s4;s14;s7s9s10;s8s11s12;s13s15;d7;d8;s5s7;s6s8;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-1.7379,3.0001,0;.866,3.5104,0;-2.108,4.3651,0;-3.1029,2.6301,0;1.866,4.5104,0;-.134,4.5104,0;3.4619,-2.0063,0;1.7328,-.0038,0;2.5981,-.505,0;-2.6054,3.4976,0;.866,4.5104,0;3.4634,-1.0063,0;-.8734,3.5027,0;1.7321,3.0104,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.5417,4.6138,0;-1.6743,4.1164,0;-1.8593,4.7988,0;-3.5366,2.8788,0;-2.6691,2.3814,0;-3.3516,2.1963,0;1.866,4.0104,0;1.866,5.0104,0;2.366,4.5104,0;-.134,5.0104,0;-.134,4.0104,0;-.634,4.5104,0;3.9619,-2.007,0;2.9619,-2.0055,0;3.4612,-2.5063,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;-3.0392,3.7463,0;.866,5.0104,0;3.8968,-.7569,0;

Duplicates DB13316_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13316_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13316_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13316_p0.sdf

Formula	C₁₇H₂₅NO₄
MW	307.39
InChIKey	WDKXLLJDNUBYCY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	2.9622
PSA	64.63
MR	86.0497
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.57809
PM7_Total_Energy_ev	-3793.47718
PM7_Electronic_Energy_ev	-28822.60889
PM7_Dipole_Debye	3.07479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.087
PM7_LUMO_Energy_ev	-0.097
PM7_COSMO_Area_square_ang	353.29
PM7_COSMO_Volue_cubic_ang	403.19
PM7_Electron_Affinity_ev	0.097
PM7_Ionization_Energy_ev	9.087
PM7_Energy_Gap_ev	8.99
PM7_Global_Hardness_ev	4.495
PM7_Global_Softness_ev	0.22246941045606228
PM7_Chemical_Potential_ev	-4.592
PM7_Electronigativity_ev	4.592
PM7_Back_Donation_Energy_ev	-1.12375
PM7_Electrophilicity_ev	2.3455466073414906
OPENEYE_Name	[4-[2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
SMILES	c1cc(c(cc1CCNC)OC(=O)C(C)C)OC(=O)C(C)C
Canonical_SMILES	CNCCc1ccc(c(c1)OC(=O)C(C)C)OC(=O)C(C)C
InChI	1/C17H25NO4/c1-11(2)16(19)21-14-7-6-13(8-9-18-5)10-15(14)22-17(20)12(3)4/h6-7,10-12,18H,8-9H2,1-5H3
InChI_3D	1S/C17H25NO4/c1-11(2)16(19)21-14-7-6-13(8-9-18-5)10-15(14)22-17(20)12(3)4/h6-7,10-12,18H,8-9H2,1-5H3
AuxInfo	1/0/N:9,10,11,12,13,1,2,14,15,3,16,17,4,5,6,7,8,18,19,20,21,22/E:(1,2)(3,4)/rA:47nCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;;;;s4;s14;s7s9s10;s8s11s12;s13s15;d7;d8;s5s7;s6s8;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-1.7379,3.0001,0;.866,3.5104,0;-2.108,4.3651,0;-3.1029,2.6301,0;1.866,4.5104,0;-.134,4.5104,0;3.4619,-2.0063,0;1.7328,-.0038,0;2.5981,-.505,0;-2.6054,3.4976,0;.866,4.5104,0;3.4634,-1.0063,0;-.8734,3.5027,0;1.7321,3.0104,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.5417,4.6138,0;-1.6743,4.1164,0;-1.8593,4.7988,0;-3.5366,2.8788,0;-2.6691,2.3814,0;-3.3516,2.1963,0;1.866,4.0104,0;1.866,5.0104,0;2.366,4.5104,0;-.134,5.0104,0;-.134,4.0104,0;-.634,4.5104,0;3.9619,-2.007,0;2.9619,-2.0055,0;3.4612,-2.5063,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;-3.0392,3.7463,0;.866,5.0104,0;3.8968,-.7569,0;
Duplicates	DB13316_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13316_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13316_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13316_p0.sdf