CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01214_s0_p0 (1421)

Formula C₁₇H₂₇NO₄

MW 309.4

InChIKey BQIPXWYNLPYNHW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 2.6657

PSA 67.79

MR 87.3295

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.8565

PM7_Total_Energy_ev -3820.6122

PM7_Electronic_Energy_ev -29529.52429

PM7_Dipole_Debye 3.72725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.708

PM7_LUMO_Energy_ev 0.199

PM7_COSMO_Area_square_ang 350.44

PM7_COSMO_Volue_cubic_ang 410.02

PM7_Electron_Affinity_ev -0.199

PM7_Ionization_Energy_ev 8.708

PM7_Energy_Gap_ev 8.907

PM7_Global_Hardness_ev 4.4535

PM7_Global_Softness_ev 0.22454249466711576

PM7_Chemical_Potential_ev -4.2545

PM7_Electronigativity_ev 4.2545

PM7_Back_Donation_Energy_ev -1.113375

PM7_Electrophilicity_ev 2.0321960536656563

OPENEYE_Name [4-[(2~{S})-2-hydroxy-3-(isopropylamino)propoxy]-2,3,6-trimethyl-phenyl] acetate

SMILES c1c(c(c(c(c1OCC(CNC(C)C)O)C)C)OC(=O)C)C

Canonical_SMILES O[C@H](COc1cc(C)c(c(c1C)C)OC(=O)C)CNC(C)C

InChI 1/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3

InChI_3D 1S/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3/t15-/m0/s1

AuxInfo 1/0/N:12,13,8,9,10,11,1,14,15,16,2,3,4,7,17,5,6,18,19,20,22,21/E:(1,2)/rA:49cCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s2;s3;s4;s7;;;;;s12s13;s14s15;s14s16;d7;s17;s6s7;s5s15;s1;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-.866,4.2604,0;-2.3856,2.3732,0;1.7328,-.0038,0;1.735,2.0001,0;-.866,5.2604,0;-3.4641,-5,0;-4.4641,-4,0;-2.5981,-2.5,0;-.866,-1.5,0;-3.4641,-4,0;-1.7321,-2,0;-3.4641,-3,0;-1.7321,3.7604,0;-1.2321,-2.866,0;0,3.7604,0;0,-1,0;-1.3001,.2469,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-1.366,5.2604,0;-.366,5.2604,0;-.866,5.7604,0;-2.9641,-5,0;-3.9641,-5,0;-3.4641,-5.5,0;-4.4641,-3.5,0;-4.4641,-4.5,0;-4.9641,-4,0;-2.8481,-2.067,0;-2.3481,-2.933,0;-.616,-1.933,0;-1.116,-1.067,0;-2.9641,-4,0;-1.9821,-1.567,0;-3.8971,-2.75,0;-.7321,-2.866,0;

Duplicates DB01214_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01214_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01214_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01214_s0_p0.sdf

Formula	C₁₇H₂₇NO₄
MW	309.4
InChIKey	BQIPXWYNLPYNHW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	2.6657
PSA	67.79
MR	87.3295
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.8565
PM7_Total_Energy_ev	-3820.6122
PM7_Electronic_Energy_ev	-29529.52429
PM7_Dipole_Debye	3.72725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.708
PM7_LUMO_Energy_ev	0.199
PM7_COSMO_Area_square_ang	350.44
PM7_COSMO_Volue_cubic_ang	410.02
PM7_Electron_Affinity_ev	-0.199
PM7_Ionization_Energy_ev	8.708
PM7_Energy_Gap_ev	8.907
PM7_Global_Hardness_ev	4.4535
PM7_Global_Softness_ev	0.22454249466711576
PM7_Chemical_Potential_ev	-4.2545
PM7_Electronigativity_ev	4.2545
PM7_Back_Donation_Energy_ev	-1.113375
PM7_Electrophilicity_ev	2.0321960536656563
OPENEYE_Name	[4-[(2~{S})-2-hydroxy-3-(isopropylamino)propoxy]-2,3,6-trimethyl-phenyl] acetate
SMILES	c1c(c(c(c(c1OCC(CNC(C)C)O)C)C)OC(=O)C)C
Canonical_SMILES	O[C@H](COc1cc(C)c(c(c1C)C)OC(=O)C)CNC(C)C
InChI	1/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3
InChI_3D	1S/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3/t15-/m0/s1
AuxInfo	1/0/N:12,13,8,9,10,11,1,14,15,16,2,3,4,7,17,5,6,18,19,20,22,21/E:(1,2)/rA:49cCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s2;s3;s4;s7;;;;;s12s13;s14s15;s14s16;d7;s17;s6s7;s5s15;s1;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-.866,4.2604,0;-2.3856,2.3732,0;1.7328,-.0038,0;1.735,2.0001,0;-.866,5.2604,0;-3.4641,-5,0;-4.4641,-4,0;-2.5981,-2.5,0;-.866,-1.5,0;-3.4641,-4,0;-1.7321,-2,0;-3.4641,-3,0;-1.7321,3.7604,0;-1.2321,-2.866,0;0,3.7604,0;0,-1,0;-1.3001,.2469,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-1.366,5.2604,0;-.366,5.2604,0;-.866,5.7604,0;-2.9641,-5,0;-3.9641,-5,0;-3.4641,-5.5,0;-4.4641,-3.5,0;-4.4641,-4.5,0;-4.9641,-4,0;-2.8481,-2.067,0;-2.3481,-2.933,0;-.616,-1.933,0;-1.116,-1.067,0;-2.9641,-4,0;-1.9821,-1.567,0;-3.8971,-2.75,0;-.7321,-2.866,0;
Duplicates	DB01214_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01214_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01214_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01214_s0_p0.sdf