CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01288_s0_p7 (1500)

Formula C₁₇H₂₂NO₄

MW 304.37

InChIKey LSLYOANBFKQKPT-SKKFEPNJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

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 0.54

logP 1.0314

PSA 97.53

MR 86.4132

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.41109

PM7_Total_Energy_ev -3746.36483

PM7_Electronic_Energy_ev -26342.67633

PM7_Dipole_Debye 5.37778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.787

PM7_LUMO_Energy_ev -3.678

PM7_COSMO_Area_square_ang 342.88

PM7_COSMO_Volue_cubic_ang 378.28

PM7_Electron_Affinity_ev 3.678

PM7_Ionization_Energy_ev 11.787

PM7_Energy_Gap_ev 8.109

PM7_Global_Hardness_ev 4.0545

PM7_Global_Softness_ev 0.24663953631767171

PM7_Chemical_Potential_ev -7.7325

PM7_Electronigativity_ev 7.7325

PM7_Back_Donation_Energy_ev -1.013625

PM7_Electrophilicity_ev 7.373480854605994

OPENEYE_Name [(2~{R})-2-(3,5-dihydroxyphenyl)-2-hydroxy-ethyl]-[(1~{R})-2-(4-hydroxyphenyl)-1-methyl-ethyl]ammonium

SMILES c1cc(ccc1CC(C)[NH2+]CC(c2cc(cc(c2)O)O)O)O

Canonical_SMILES C[C@H](Cc1ccc(cc1)O)[NH2+]C[C@@H](c1cc(O)cc(c1)O)O

InChI 1/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3/p+1/fC17H22NO4/h18H/q+1

InChI_3D 1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3/p+1/t11-,17+/m1/s1

AuxInfo 1/1/N:13,1,2,3,4,14,5,6,7,15,17,8,9,10,11,12,16,18,19,20,21,22/E:(2,3)(4,5)(7,8)(15,16)(20,21)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;;s8;;s9s15;s13s14;s15s17;s10;s11;s12;s16;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.5013,-2.8653,0;4.5039,-1.1302,0;6.0052,-1.9999,0;;4,-2,0;0,2.0104,0;5.5013,-2.8697,0;5.509,-1.1257,0;-1,-2,0;0,-1,0;2,-2,0;3,-2,0;0,-2,0;1,-2,0;0,3.0104,0;5.9988,-3.7372,0;6.0103,-.2604,0;3,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.2506,-3.298,0;4.2532,-.6976,0;6.5052,-2.0021,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;.5,-1,0;-.5,-1,0;2,-2.5,0;2,-1.5,0;3,-1.5,0;0,-2.5,0;1,-2.5,0;-.433,3.2604,0;6.4988,-3.7386,0;5.7609,.1729,0;2.567,-3.25,0;1,-1.5,0;

Duplicates DB01288_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01288_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01288_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01288_s0_p7.sdf

Formula	C₁₇H₂₂NO₄
MW	304.37
InChIKey	LSLYOANBFKQKPT-SKKFEPNJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
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	0.54
logP	1.0314
PSA	97.53
MR	86.4132
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.41109
PM7_Total_Energy_ev	-3746.36483
PM7_Electronic_Energy_ev	-26342.67633
PM7_Dipole_Debye	5.37778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.787
PM7_LUMO_Energy_ev	-3.678
PM7_COSMO_Area_square_ang	342.88
PM7_COSMO_Volue_cubic_ang	378.28
PM7_Electron_Affinity_ev	3.678
PM7_Ionization_Energy_ev	11.787
PM7_Energy_Gap_ev	8.109
PM7_Global_Hardness_ev	4.0545
PM7_Global_Softness_ev	0.24663953631767171
PM7_Chemical_Potential_ev	-7.7325
PM7_Electronigativity_ev	7.7325
PM7_Back_Donation_Energy_ev	-1.013625
PM7_Electrophilicity_ev	7.373480854605994
OPENEYE_Name	[(2~{R})-2-(3,5-dihydroxyphenyl)-2-hydroxy-ethyl]-[(1~{R})-2-(4-hydroxyphenyl)-1-methyl-ethyl]ammonium
SMILES	c1cc(ccc1CC(C)[NH2+]CC(c2cc(cc(c2)O)O)O)O
Canonical_SMILES	C[C@H](Cc1ccc(cc1)O)[NH2+]C[C@@H](c1cc(O)cc(c1)O)O
InChI	1/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3/p+1/fC17H22NO4/h18H/q+1
InChI_3D	1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3/p+1/t11-,17+/m1/s1
AuxInfo	1/1/N:13,1,2,3,4,14,5,6,7,15,17,8,9,10,11,12,16,18,19,20,21,22/E:(2,3)(4,5)(7,8)(15,16)(20,21)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;;s8;;s9s15;s13s14;s15s17;s10;s11;s12;s16;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.5013,-2.8653,0;4.5039,-1.1302,0;6.0052,-1.9999,0;;4,-2,0;0,2.0104,0;5.5013,-2.8697,0;5.509,-1.1257,0;-1,-2,0;0,-1,0;2,-2,0;3,-2,0;0,-2,0;1,-2,0;0,3.0104,0;5.9988,-3.7372,0;6.0103,-.2604,0;3,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.2506,-3.298,0;4.2532,-.6976,0;6.5052,-2.0021,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;.5,-1,0;-.5,-1,0;2,-2.5,0;2,-1.5,0;3,-1.5,0;0,-2.5,0;1,-2.5,0;-.433,3.2604,0;6.4988,-3.7386,0;5.7609,.1729,0;2.567,-3.25,0;1,-1.5,0;
Duplicates	DB01288_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01288_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01288_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01288_s0_p7.sdf