CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01102_p7 (1289)

Formula C₁₈H₂₄NO₄

MW 318.39

InChIKey IIRWWTKISYTTBL-ZCODRZIRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 5

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 1.4231

PSA 97.53

MR 91.2202

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.26463

PM7_Total_Energy_ev -3895.9101

PM7_Electronic_Energy_ev -26939.0705

PM7_Dipole_Debye 9.01776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.023

PM7_LUMO_Energy_ev -3.748

PM7_COSMO_Area_square_ang 371.89

PM7_COSMO_Volue_cubic_ang 399.42

PM7_Electron_Affinity_ev 3.748

PM7_Ionization_Energy_ev 11.023

PM7_Energy_Gap_ev 7.275

PM7_Global_Hardness_ev 3.6375

PM7_Global_Softness_ev 0.27491408934707906

PM7_Chemical_Potential_ev -7.3855

PM7_Electronigativity_ev 7.3855

PM7_Back_Donation_Energy_ev -0.909375

PM7_Electrophilicity_ev 7.497678384879725

OPENEYE_Name [(2~{R})-2-(3,4-dihydroxyphenyl)-2-hydroxy-ethyl]-[4-(4-hydroxyphenyl)butyl]ammonium

SMILES c1cc(ccc1CCCC[NH2+]CC(c2ccc(c(c2)O)O)O)O

Canonical_SMILES Oc1ccc(cc1)CCCC[NH2+]C[C@@H](c1ccc(c(c1)O)O)O

InChI 1/C18H23NO4/c20-15-7-4-13(5-8-15)3-1-2-10-19-12-18(23)14-6-9-16(21)17(22)11-14/h4-9,11,18-23H,1-3,10,12H2/p+1/fC18H24NO4/h19H/q+1

InChI_3D 1S/C18H23NO4/c20-15-7-4-13(5-8-15)3-1-2-10-19-12-18(23)14-6-9-16(21)17(22)11-14/h4-9,11,18-23H,1-3,10,12H2/p+1/t18-/m0/s1

AuxInfo 1/1/N:14,15,13,1,2,3,4,5,6,16,7,17,8,9,10,11,12,18,19,20,21,22,23/E:(4,5)(7,8)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;s8;s13;s14;s15;;s9s17;s16s17;s10;s11;s12;s18;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s19;/rC:-.8675,.4975,0;.8675,.4975,0;.8653,-8.5013,0;-.8675,1.5027,0;.8675,1.5027,0;.8697,-9.5013,0;-.8698,-8.5039,0;;0,-8,0;0,2.0104,0;-.0001,-10.0052,0;-.8743,-9.509,0;0,-1,0;0,-2,0;0,-3,0;0,-4,0;0,-6,0;0,-7,0;0,-5,0;0,3.0104,0;.0043,-11.0051,0;-1.7396,-10.0103,0;-1,-7,0;-1.3001,.2469,0;1.3001,.2469,0;1.298,-8.2506,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3034,-9.75,0;-1.3024,-8.2532,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;.5,-3,0;-.5,-3,0;.5,-4,0;-.5,-4,0;-.5,-6,0;.5,-6,0;.5,-7,0;.5,-5,0;-.433,3.2604,0;.4384,-11.2532,0;-1.7388,-10.5103,0;-1.25,-6.567,0;-.5,-5,0;

Duplicates DB01102_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01102_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01102_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01102_p7.sdf

Formula	C₁₈H₂₄NO₄
MW	318.39
InChIKey	IIRWWTKISYTTBL-ZCODRZIRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	5
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	1.4231
PSA	97.53
MR	91.2202
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.26463
PM7_Total_Energy_ev	-3895.9101
PM7_Electronic_Energy_ev	-26939.0705
PM7_Dipole_Debye	9.01776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.023
PM7_LUMO_Energy_ev	-3.748
PM7_COSMO_Area_square_ang	371.89
PM7_COSMO_Volue_cubic_ang	399.42
PM7_Electron_Affinity_ev	3.748
PM7_Ionization_Energy_ev	11.023
PM7_Energy_Gap_ev	7.275
PM7_Global_Hardness_ev	3.6375
PM7_Global_Softness_ev	0.27491408934707906
PM7_Chemical_Potential_ev	-7.3855
PM7_Electronigativity_ev	7.3855
PM7_Back_Donation_Energy_ev	-0.909375
PM7_Electrophilicity_ev	7.497678384879725
OPENEYE_Name	[(2~{R})-2-(3,4-dihydroxyphenyl)-2-hydroxy-ethyl]-[4-(4-hydroxyphenyl)butyl]ammonium
SMILES	c1cc(ccc1CCCC[NH2+]CC(c2ccc(c(c2)O)O)O)O
Canonical_SMILES	Oc1ccc(cc1)CCCC[NH2+]C[C@@H](c1ccc(c(c1)O)O)O
InChI	1/C18H23NO4/c20-15-7-4-13(5-8-15)3-1-2-10-19-12-18(23)14-6-9-16(21)17(22)11-14/h4-9,11,18-23H,1-3,10,12H2/p+1/fC18H24NO4/h19H/q+1
InChI_3D	1S/C18H23NO4/c20-15-7-4-13(5-8-15)3-1-2-10-19-12-18(23)14-6-9-16(21)17(22)11-14/h4-9,11,18-23H,1-3,10,12H2/p+1/t18-/m0/s1
AuxInfo	1/1/N:14,15,13,1,2,3,4,5,6,16,7,17,8,9,10,11,12,18,19,20,21,22,23/E:(4,5)(7,8)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;s8;s13;s14;s15;;s9s17;s16s17;s10;s11;s12;s18;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s19;/rC:-.8675,.4975,0;.8675,.4975,0;.8653,-8.5013,0;-.8675,1.5027,0;.8675,1.5027,0;.8697,-9.5013,0;-.8698,-8.5039,0;;0,-8,0;0,2.0104,0;-.0001,-10.0052,0;-.8743,-9.509,0;0,-1,0;0,-2,0;0,-3,0;0,-4,0;0,-6,0;0,-7,0;0,-5,0;0,3.0104,0;.0043,-11.0051,0;-1.7396,-10.0103,0;-1,-7,0;-1.3001,.2469,0;1.3001,.2469,0;1.298,-8.2506,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3034,-9.75,0;-1.3024,-8.2532,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;.5,-3,0;-.5,-3,0;.5,-4,0;-.5,-4,0;-.5,-6,0;.5,-6,0;.5,-7,0;.5,-5,0;-.433,3.2604,0;.4384,-11.2532,0;-1.7388,-10.5103,0;-1.25,-6.567,0;-.5,-5,0;
Duplicates	DB01102_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01102_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01102_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01102_p7.sdf