CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08957_s0_p0 (8580)

Formula C₂₂H₃₂N₂O₆

MW 420.5

InChIKey OXLZNBCNGJWPRV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 19

Unbranched_Chain 10

Chiral_Centers 2

ONatoms 8

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 0.2

logP 2.7974

PSA 145.44

MR 115.177

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.28966

PM7_Total_Energy_ev -5277.79924

PM7_Electronic_Energy_ev -45940.25032

PM7_Dipole_Debye 3.026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.464

PM7_LUMO_Energy_ev -0.566

PM7_COSMO_Area_square_ang 424.66

PM7_COSMO_Volue_cubic_ang 530.59

PM7_Electron_Affinity_ev 0.566

PM7_Ionization_Energy_ev 8.464

PM7_Energy_Gap_ev 7.898

PM7_Global_Hardness_ev 3.949

PM7_Global_Softness_ev 0.2532286654849329

PM7_Chemical_Potential_ev -4.515

PM7_Electronigativity_ev 4.515

PM7_Back_Donation_Energy_ev -0.98725

PM7_Electrophilicity_ev 2.5810616611800454

OPENEYE_Name 4-[(1~{R})-2-[6-[[(2~{R})-2-(3,4-dihydroxyphenyl)-2-hydroxy-ethyl]amino]hexylamino]-1-hydroxy-ethyl]benzene-1,2-diol

SMILES c1cc(c(cc1C(CNCCCCCCNCC(c2ccc(c(c2)O)O)O)O)O)O

Canonical_SMILES O[C@H](c1ccc(c(c1)O)O)CNCCCCCCNC[C@@H](c1ccc(c(c1)O)O)O

InChI 1/C22H32N2O6/c25-17-7-5-15(11-19(17)27)21(29)13-23-9-3-1-2-4-10-24-14-22(30)16-6-8-18(26)20(28)12-16/h5-8,11-12,21-30H,1-4,9-10,13-14H2

InChI_3D 1S/C22H32N2O6/c25-17-7-5-15(11-19(17)27)21(29)13-23-9-3-1-2-4-10-24-14-22(30)16-6-8-18(26)20(28)12-16/h5-8,11-12,21-30H,1-4,9-10,13-14H2/t21-,22-/m0/s1

AuxInfo 1/0/N:13,14,15,16,1,2,3,4,17,18,5,6,19,20,7,8,9,10,11,12,21,22,23,24,25,26,27,28,29,30/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;s13;s13;s14;s15;s16;;;s7s19;s8s20;s17s19;s18s20;s9;s10;s11;s12;s21;s22;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;6.9166,-9.0125,0;-.8675,.4975,0;7.7841,-9.51,0;.8675,1.5027,0;6.0491,-10.5152,0;.8675,.4975,0;6.0491,-9.51,0;-.8675,1.5027,0;7.7841,-10.5152,0;0,2.0104,0;6.9166,-11.0229,0;3.459,-4.0063,0;3.4576,-5.0063,0;3.4605,-3.0063,0;3.4561,-6.0063,0;3.4619,-2.0063,0;3.4547,-7.0063,0;2.5981,-.505,0;4.3185,-8.5075,0;1.7328,-.0038,0;5.1838,-9.0088,0;3.4634,-1.0063,0;3.4532,-8.0063,0;-1.735,2.0001,0;8.6516,-11.0127,0;0,3.0104,0;6.9166,-12.0229,0;2.2341,.8615,0;4.6826,-9.8741,0;0,-.5,0;6.9166,-8.5125,0;-1.3001,.2469,0;8.2168,-9.2594,0;1.3012,1.7514,0;5.6154,-10.7639,0;2.959,-4.0055,0;3.959,-4.007,0;3.9576,-5.007,0;2.9576,-5.0055,0;2.9605,-3.0055,0;3.9605,-3.007,0;3.9561,-6.007,0;2.9561,-6.0055,0;2.9619,-2.0055,0;3.9619,-2.007,0;3.9547,-7.007,0;2.9547,-7.0055,0;2.8487,-.0724,0;2.3475,-.9377,0;4.0679,-8.9402,0;4.5692,-8.0749,0;1.4822,-.4364,0;5.4345,-8.5761,0;3.8968,-.7569,0;3.0199,-8.2556,0;-2.1673,1.7489,0;9.0839,-10.7614,0;-.433,3.2604,0;7.3497,-12.2729,0;2.7341,.8608,0;4.1826,-9.8733,0;

Duplicates DB08957_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08957_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08957_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08957_s0_p0.sdf

Formula	C₂₂H₃₂N₂O₆
MW	420.5
InChIKey	OXLZNBCNGJWPRV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	19
Unbranched_Chain	10
Chiral_Centers	2
ONatoms	8
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	0.2
logP	2.7974
PSA	145.44
MR	115.177
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.28966
PM7_Total_Energy_ev	-5277.79924
PM7_Electronic_Energy_ev	-45940.25032
PM7_Dipole_Debye	3.026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.464
PM7_LUMO_Energy_ev	-0.566
PM7_COSMO_Area_square_ang	424.66
PM7_COSMO_Volue_cubic_ang	530.59
PM7_Electron_Affinity_ev	0.566
PM7_Ionization_Energy_ev	8.464
PM7_Energy_Gap_ev	7.898
PM7_Global_Hardness_ev	3.949
PM7_Global_Softness_ev	0.2532286654849329
PM7_Chemical_Potential_ev	-4.515
PM7_Electronigativity_ev	4.515
PM7_Back_Donation_Energy_ev	-0.98725
PM7_Electrophilicity_ev	2.5810616611800454
OPENEYE_Name	4-[(1~{R})-2-[6-[[(2~{R})-2-(3,4-dihydroxyphenyl)-2-hydroxy-ethyl]amino]hexylamino]-1-hydroxy-ethyl]benzene-1,2-diol
SMILES	c1cc(c(cc1C(CNCCCCCCNCC(c2ccc(c(c2)O)O)O)O)O)O
Canonical_SMILES	O[C@H](c1ccc(c(c1)O)O)CNCCCCCCNC[C@@H](c1ccc(c(c1)O)O)O
InChI	1/C22H32N2O6/c25-17-7-5-15(11-19(17)27)21(29)13-23-9-3-1-2-4-10-24-14-22(30)16-6-8-18(26)20(28)12-16/h5-8,11-12,21-30H,1-4,9-10,13-14H2
InChI_3D	1S/C22H32N2O6/c25-17-7-5-15(11-19(17)27)21(29)13-23-9-3-1-2-4-10-24-14-22(30)16-6-8-18(26)20(28)12-16/h5-8,11-12,21-30H,1-4,9-10,13-14H2/t21-,22-/m0/s1
AuxInfo	1/0/N:13,14,15,16,1,2,3,4,17,18,5,6,19,20,7,8,9,10,11,12,21,22,23,24,25,26,27,28,29,30/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;s13;s13;s14;s15;s16;;;s7s19;s8s20;s17s19;s18s20;s9;s10;s11;s12;s21;s22;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;6.9166,-9.0125,0;-.8675,.4975,0;7.7841,-9.51,0;.8675,1.5027,0;6.0491,-10.5152,0;.8675,.4975,0;6.0491,-9.51,0;-.8675,1.5027,0;7.7841,-10.5152,0;0,2.0104,0;6.9166,-11.0229,0;3.459,-4.0063,0;3.4576,-5.0063,0;3.4605,-3.0063,0;3.4561,-6.0063,0;3.4619,-2.0063,0;3.4547,-7.0063,0;2.5981,-.505,0;4.3185,-8.5075,0;1.7328,-.0038,0;5.1838,-9.0088,0;3.4634,-1.0063,0;3.4532,-8.0063,0;-1.735,2.0001,0;8.6516,-11.0127,0;0,3.0104,0;6.9166,-12.0229,0;2.2341,.8615,0;4.6826,-9.8741,0;0,-.5,0;6.9166,-8.5125,0;-1.3001,.2469,0;8.2168,-9.2594,0;1.3012,1.7514,0;5.6154,-10.7639,0;2.959,-4.0055,0;3.959,-4.007,0;3.9576,-5.007,0;2.9576,-5.0055,0;2.9605,-3.0055,0;3.9605,-3.007,0;3.9561,-6.007,0;2.9561,-6.0055,0;2.9619,-2.0055,0;3.9619,-2.007,0;3.9547,-7.007,0;2.9547,-7.0055,0;2.8487,-.0724,0;2.3475,-.9377,0;4.0679,-8.9402,0;4.5692,-8.0749,0;1.4822,-.4364,0;5.4345,-8.5761,0;3.8968,-.7569,0;3.0199,-8.2556,0;-2.1673,1.7489,0;9.0839,-10.7614,0;-.433,3.2604,0;7.3497,-12.2729,0;2.7341,.8608,0;4.1826,-9.8733,0;
Duplicates	DB08957_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08957_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08957_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08957_s0_p0.sdf