CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13316_p7 (11051)

Formula C₁₇H₂₆NO₄

MW 308.4

InChIKey WDKXLLJDNUBYCY-XOQXCGQFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 1.5451

PSA 69.21

MR 87.3074

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.10256

PM7_Total_Energy_ev -3800.58971

PM7_Electronic_Energy_ev -29047.57456

PM7_Dipole_Debye 22.125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12

PM7_LUMO_Energy_ev -3.926

PM7_COSMO_Area_square_ang 359.14

PM7_COSMO_Volue_cubic_ang 410.19

PM7_Electron_Affinity_ev 3.926

PM7_Ionization_Energy_ev 12

PM7_Energy_Gap_ev 8.074

PM7_Global_Hardness_ev 4.037

PM7_Global_Softness_ev 0.24770869457517958

PM7_Chemical_Potential_ev -7.963

PM7_Electronigativity_ev 7.963

PM7_Back_Donation_Energy_ev -1.00925

PM7_Electrophilicity_ev 7.85352600941293

OPENEYE_Name 2-[3,4-bis(2-methylpropanoyloxy)phenyl]ethyl-methyl-ammonium

SMILES c1cc(c(cc1CC[NH2+]C)OC(=O)C(C)C)OC(=O)C(C)C

Canonical_SMILES C[NH2+]CCc1ccc(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/p+1/fC17H26NO4/h18H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;4.9777,-1.8835,0;2.3818,-.3797,0;3.2471,-.881,0;-2.6054,3.4976,0;.866,4.5104,0;4.1124,-1.3822,0;-.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;5.2283,-1.4508,0;4.727,-2.3161,0;5.4103,-2.1341,0;2.6324,.053,0;2.1311,-.8123,0;3.4977,-.4483,0;2.9964,-1.3136,0;-3.0392,3.7463,0;.866,5.0104,0;3.8617,-1.8149,0;4.363,-.9496,0;

Duplicates DB13316_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13316_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13316_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13316_p7.sdf

Formula	C₁₇H₂₆NO₄
MW	308.4
InChIKey	WDKXLLJDNUBYCY-XOQXCGQFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	1.5451
PSA	69.21
MR	87.3074
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.10256
PM7_Total_Energy_ev	-3800.58971
PM7_Electronic_Energy_ev	-29047.57456
PM7_Dipole_Debye	22.125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12
PM7_LUMO_Energy_ev	-3.926
PM7_COSMO_Area_square_ang	359.14
PM7_COSMO_Volue_cubic_ang	410.19
PM7_Electron_Affinity_ev	3.926
PM7_Ionization_Energy_ev	12
PM7_Energy_Gap_ev	8.074
PM7_Global_Hardness_ev	4.037
PM7_Global_Softness_ev	0.24770869457517958
PM7_Chemical_Potential_ev	-7.963
PM7_Electronigativity_ev	7.963
PM7_Back_Donation_Energy_ev	-1.00925
PM7_Electrophilicity_ev	7.85352600941293
OPENEYE_Name	2-[3,4-bis(2-methylpropanoyloxy)phenyl]ethyl-methyl-ammonium
SMILES	c1cc(c(cc1CC[NH2+]C)OC(=O)C(C)C)OC(=O)C(C)C
Canonical_SMILES	C[NH2+]CCc1ccc(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/p+1/fC17H26NO4/h18H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;4.9777,-1.8835,0;2.3818,-.3797,0;3.2471,-.881,0;-2.6054,3.4976,0;.866,4.5104,0;4.1124,-1.3822,0;-.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;5.2283,-1.4508,0;4.727,-2.3161,0;5.4103,-2.1341,0;2.6324,.053,0;2.1311,-.8123,0;3.4977,-.4483,0;2.9964,-1.3136,0;-3.0392,3.7463,0;.866,5.0104,0;3.8617,-1.8149,0;4.363,-.9496,0;
Duplicates	DB13316_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13316_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13316_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13316_p7.sdf