CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00612_s0_p0 (671)

Formula C₁₈H₃₁NO₄

MW 325.45

InChIKey VHYCDWMUTMEGQY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 2.7568

PSA 59.95

MR 92.1035

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.58454

PM7_Total_Energy_ev -3996.11982

PM7_Electronic_Energy_ev -29982.46416

PM7_Dipole_Debye 2.24311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.558

PM7_LUMO_Energy_ev 0.401

PM7_COSMO_Area_square_ang 402.36

PM7_COSMO_Volue_cubic_ang 436.94

PM7_Electron_Affinity_ev -0.401

PM7_Ionization_Energy_ev 8.558

PM7_Energy_Gap_ev 8.959

PM7_Global_Hardness_ev 4.4795

PM7_Global_Softness_ev 0.22323920080366114

PM7_Chemical_Potential_ev -4.0785

PM7_Electronigativity_ev 4.0785

PM7_Back_Donation_Energy_ev -1.119875

PM7_Electrophilicity_ev 1.8566985433642147

OPENEYE_Name (2~{R})-1-[4-(2-isopropoxyethoxymethyl)phenoxy]-3-(isopropylamino)propan-2-ol

SMILES c1cc(ccc1COCCOC(C)C)OCC(CNC(C)C)O

Canonical_SMILES O[C@@H](COc1ccc(cc1)COCCOC(C)C)CNC(C)C

InChI 1/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3

InChI_3D 1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3/t17-/m1/s1

AuxInfo 1/0/N:7,8,9,10,1,2,3,4,13,14,12,11,15,16,17,5,18,6,19,20,22,23,21/E:(1,2)(3,4)(5,6)(7,8)/rA:54cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s5;;;s13;;s7s8;s9s10;s12s15;s12s16;s18;s6s15;s11s13;s14s17;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;4.8301,5.3764,0;3.8301,3.6444,0;1,-6,0;-1,-6,0;0,-1,0;2.5981,4.5104,0;0,-3,0;0,-4,0;.866,3.5104,0;4.3301,4.5104,0;0,-6,0;1.7321,4.0104,0;3.4641,5.0104,0;1.2321,4.8764,0;0,3.0104,0;0,-2,0;0,-5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.2631,5.1264,0;4.3971,5.6264,0;5.0801,5.8094,0;4.2631,3.3944,0;3.3971,3.8944,0;3.5801,3.2114,0;1,-5.5,0;1,-6.5,0;1.5,-6,0;-1,-5.5,0;-1,-6.5,0;-1.5,-6,0;.5,-1,0;-.5,-1,0;2.8481,4.0774,0;2.3481,4.9434,0;-.5,-3,0;.5,-3,0;.5,-4,0;-.5,-4,0;.616,3.9434,0;1.116,3.0774,0;4.7631,4.2604,0;0,-6.5,0;1.9821,3.5774,0;3.4641,5.5104,0;1.4821,5.3094,0;

Duplicates DB00612_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00612_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00612_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00612_s0_p0.sdf

Formula	C₁₈H₃₁NO₄
MW	325.45
InChIKey	VHYCDWMUTMEGQY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	2.7568
PSA	59.95
MR	92.1035
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.58454
PM7_Total_Energy_ev	-3996.11982
PM7_Electronic_Energy_ev	-29982.46416
PM7_Dipole_Debye	2.24311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.558
PM7_LUMO_Energy_ev	0.401
PM7_COSMO_Area_square_ang	402.36
PM7_COSMO_Volue_cubic_ang	436.94
PM7_Electron_Affinity_ev	-0.401
PM7_Ionization_Energy_ev	8.558
PM7_Energy_Gap_ev	8.959
PM7_Global_Hardness_ev	4.4795
PM7_Global_Softness_ev	0.22323920080366114
PM7_Chemical_Potential_ev	-4.0785
PM7_Electronigativity_ev	4.0785
PM7_Back_Donation_Energy_ev	-1.119875
PM7_Electrophilicity_ev	1.8566985433642147
OPENEYE_Name	(2~{R})-1-[4-(2-isopropoxyethoxymethyl)phenoxy]-3-(isopropylamino)propan-2-ol
SMILES	c1cc(ccc1COCCOC(C)C)OCC(CNC(C)C)O
Canonical_SMILES	O[C@@H](COc1ccc(cc1)COCCOC(C)C)CNC(C)C
InChI	1/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3
InChI_3D	1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3/t17-/m1/s1
AuxInfo	1/0/N:7,8,9,10,1,2,3,4,13,14,12,11,15,16,17,5,18,6,19,20,22,23,21/E:(1,2)(3,4)(5,6)(7,8)/rA:54cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s5;;;s13;;s7s8;s9s10;s12s15;s12s16;s18;s6s15;s11s13;s14s17;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;4.8301,5.3764,0;3.8301,3.6444,0;1,-6,0;-1,-6,0;0,-1,0;2.5981,4.5104,0;0,-3,0;0,-4,0;.866,3.5104,0;4.3301,4.5104,0;0,-6,0;1.7321,4.0104,0;3.4641,5.0104,0;1.2321,4.8764,0;0,3.0104,0;0,-2,0;0,-5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.2631,5.1264,0;4.3971,5.6264,0;5.0801,5.8094,0;4.2631,3.3944,0;3.3971,3.8944,0;3.5801,3.2114,0;1,-5.5,0;1,-6.5,0;1.5,-6,0;-1,-5.5,0;-1,-6.5,0;-1.5,-6,0;.5,-1,0;-.5,-1,0;2.8481,4.0774,0;2.3481,4.9434,0;-.5,-3,0;.5,-3,0;.5,-4,0;-.5,-4,0;.616,3.9434,0;1.116,3.0774,0;4.7631,4.2604,0;0,-6.5,0;1.9821,3.5774,0;3.4641,5.5104,0;1.4821,5.3094,0;
Duplicates	DB00612_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00612_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00612_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00612_s0_p0.sdf