CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08941_p0 (8557)

Formula C₁₈H₂₃NO₃

MW 301.38

InChIKey BMUKKTUHUDJSNZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 3.2621

PSA 61.72

MR 87.4425

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.86608

PM7_Total_Energy_ev -3592.88279

PM7_Electronic_Energy_ev -25939.48303

PM7_Dipole_Debye 2.30954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.055

PM7_LUMO_Energy_ev 0.001

PM7_COSMO_Area_square_ang 343.38

PM7_COSMO_Volue_cubic_ang 386.79

PM7_Electron_Affinity_ev -0.001

PM7_Ionization_Energy_ev 9.055

PM7_Energy_Gap_ev 9.056

PM7_Global_Hardness_ev 4.528

PM7_Global_Softness_ev 0.22084805653710246

PM7_Chemical_Potential_ev -4.527

PM7_Electronigativity_ev 4.527

PM7_Back_Donation_Energy_ev -1.132

PM7_Electrophilicity_ev 2.2630001104240285

OPENEYE_Name 4-[(1~{S},2~{R})-1-hydroxy-2-[[(1~{R})-1-methyl-2-phenoxy-ethyl]amino]propyl]phenol

SMILES c1ccc(cc1)OCC(C)NC(C)C(c2ccc(cc2)O)O

Canonical_SMILES C[C@@H](N[C@@H]([C@H](c1ccc(cc1)O)O)C)COc1ccccc1

InChI 1/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3

InChI_3D 1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3/t13-,14-,18-/m1/s1

AuxInfo 1/0/N:13,14,1,2,3,6,7,4,5,8,9,15,17,18,10,11,12,16,19,20,21,22/E:(4,5)(6,7)(8,9)(10,11)/rA:45cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;s8d9;d6s7;;;;s10;s13s15;s14s16;s17s18;s11;s16;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.4731,6.7551,0;-2.9706,7.6226,0;-.8675,1.5027,0;.8675,1.5027,0;-4.9757,7.6256,0;-3.4732,8.4931,0;-3.4731,6.758,0;-4.4783,8.4991,0;0,2.0104,0;-2.2321,3.1444,0;-.866,6.2425,0;-.866,3.5104,0;-2.5981,5.2425,0;-1.7321,4.0104,0;-1.7321,5.7425,0;-1.2321,4.8764,0;-4.9783,9.3651,0;-3.4641,4.7425,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.7225,6.3217,0;-2.4706,7.6219,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.4757,7.6241,0;-3.2219,8.9254,0;-1.799,2.8944,0;-2.6651,3.3944,0;-2.4821,2.7114,0;-1.116,6.6755,0;-.616,5.8094,0;-.433,6.4925,0;-.616,3.9434,0;-1.116,3.0774,0;-2.3481,4.8094,0;-2.1651,4.2604,0;-1.9821,6.1755,0;-.7321,4.8764,0;-5.4783,9.3651,0;-3.4641,4.2425,0;

Duplicates DB08941_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08941_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08941_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08941_p0.sdf

Formula	C₁₈H₂₃NO₃
MW	301.38
InChIKey	BMUKKTUHUDJSNZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	3.2621
PSA	61.72
MR	87.4425
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.86608
PM7_Total_Energy_ev	-3592.88279
PM7_Electronic_Energy_ev	-25939.48303
PM7_Dipole_Debye	2.30954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.055
PM7_LUMO_Energy_ev	0.001
PM7_COSMO_Area_square_ang	343.38
PM7_COSMO_Volue_cubic_ang	386.79
PM7_Electron_Affinity_ev	-0.001
PM7_Ionization_Energy_ev	9.055
PM7_Energy_Gap_ev	9.056
PM7_Global_Hardness_ev	4.528
PM7_Global_Softness_ev	0.22084805653710246
PM7_Chemical_Potential_ev	-4.527
PM7_Electronigativity_ev	4.527
PM7_Back_Donation_Energy_ev	-1.132
PM7_Electrophilicity_ev	2.2630001104240285
OPENEYE_Name	4-[(1~{S},2~{R})-1-hydroxy-2-[[(1~{R})-1-methyl-2-phenoxy-ethyl]amino]propyl]phenol
SMILES	c1ccc(cc1)OCC(C)NC(C)C(c2ccc(cc2)O)O
Canonical_SMILES	C[C@@H](N[C@@H]([C@H](c1ccc(cc1)O)O)C)COc1ccccc1
InChI	1/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3
InChI_3D	1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3/t13-,14-,18-/m1/s1
AuxInfo	1/0/N:13,14,1,2,3,6,7,4,5,8,9,15,17,18,10,11,12,16,19,20,21,22/E:(4,5)(6,7)(8,9)(10,11)/rA:45cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;s8d9;d6s7;;;;s10;s13s15;s14s16;s17s18;s11;s16;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.4731,6.7551,0;-2.9706,7.6226,0;-.8675,1.5027,0;.8675,1.5027,0;-4.9757,7.6256,0;-3.4732,8.4931,0;-3.4731,6.758,0;-4.4783,8.4991,0;0,2.0104,0;-2.2321,3.1444,0;-.866,6.2425,0;-.866,3.5104,0;-2.5981,5.2425,0;-1.7321,4.0104,0;-1.7321,5.7425,0;-1.2321,4.8764,0;-4.9783,9.3651,0;-3.4641,4.7425,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.7225,6.3217,0;-2.4706,7.6219,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.4757,7.6241,0;-3.2219,8.9254,0;-1.799,2.8944,0;-2.6651,3.3944,0;-2.4821,2.7114,0;-1.116,6.6755,0;-.616,5.8094,0;-.433,6.4925,0;-.616,3.9434,0;-1.116,3.0774,0;-2.3481,4.8094,0;-2.1651,4.2604,0;-1.9821,6.1755,0;-.7321,4.8764,0;-5.4783,9.3651,0;-3.4641,4.2425,0;
Duplicates	DB08941_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08941_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08941_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08941_p0.sdf