CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00612_s0_p7 (672)

Formula C₁₈H₃₂NO₄

MW 326.46

InChIKey VHYCDWMUTMEGQY-TVDSZRSDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 55

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 1.3397

PSA 64.53

MR 93.3612

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.51201

PM7_Total_Energy_ev -4003.68102

PM7_Electronic_Energy_ev -33745.99651

PM7_Dipole_Debye 7.22523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.286

PM7_LUMO_Energy_ev -3.422

PM7_COSMO_Area_square_ang 346.61

PM7_COSMO_Volue_cubic_ang 437.83

PM7_Electron_Affinity_ev 3.422

PM7_Ionization_Energy_ev 12.286

PM7_Energy_Gap_ev 8.864

PM7_Global_Hardness_ev 4.432

PM7_Global_Softness_ev 0.22563176895306858

PM7_Chemical_Potential_ev -7.854

PM7_Electronigativity_ev 7.854

PM7_Back_Donation_Energy_ev -1.108

PM7_Electrophilicity_ev 6.959083483754513

OPENEYE_Name [(2~{R})-2-hydroxy-3-[4-(2-isopropoxyethoxymethyl)phenoxy]propyl]-isopropyl-ammonium

SMILES c1cc(ccc1COCCOC(C)C)OCC(C[NH2+]C(C)C)O

Canonical_SMILES CC(OCCOCc1ccc(cc1)OC[C@@H](C[NH2+]C(C)C)O)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/p+1/fC18H32NO4/h19H/q+1

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/p+1/t17-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-4.8301,4.6444,0;-3.8301,6.3764,0;1,-6,0;-1,-6,0;0,-1,0;-2.5981,4.5104,0;0,-3,0;0,-4,0;-.866,3.5104,0;-4.3301,5.5104,0;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;-4.3971,4.3944,0;-5.2631,4.8944,0;-5.0801,4.2114,0;-3.3971,6.1264,0;-4.2631,6.6264,0;-3.5801,6.8094,0;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;-2.3481,4.9434,0;-2.8481,4.0774,0;-.5,-3,0;.5,-3,0;.5,-4,0;-.5,-4,0;-.616,3.9434,0;-1.116,3.0774,0;-4.7631,5.7604,0;0,-6.5,0;-1.9821,3.5774,0;-3.2141,5.4434,0;-1.4821,5.3094,0;-3.7141,4.5774,0;

Duplicates DB00612_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00612_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00612_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00612_s0_p7.sdf

Formula	C₁₈H₃₂NO₄
MW	326.46
InChIKey	VHYCDWMUTMEGQY-TVDSZRSDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	55
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	1.3397
PSA	64.53
MR	93.3612
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.51201
PM7_Total_Energy_ev	-4003.68102
PM7_Electronic_Energy_ev	-33745.99651
PM7_Dipole_Debye	7.22523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.286
PM7_LUMO_Energy_ev	-3.422
PM7_COSMO_Area_square_ang	346.61
PM7_COSMO_Volue_cubic_ang	437.83
PM7_Electron_Affinity_ev	3.422
PM7_Ionization_Energy_ev	12.286
PM7_Energy_Gap_ev	8.864
PM7_Global_Hardness_ev	4.432
PM7_Global_Softness_ev	0.22563176895306858
PM7_Chemical_Potential_ev	-7.854
PM7_Electronigativity_ev	7.854
PM7_Back_Donation_Energy_ev	-1.108
PM7_Electrophilicity_ev	6.959083483754513
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[4-(2-isopropoxyethoxymethyl)phenoxy]propyl]-isopropyl-ammonium
SMILES	c1cc(ccc1COCCOC(C)C)OCC(C[NH2+]C(C)C)O
Canonical_SMILES	CC(OCCOCc1ccc(cc1)OC[C@@H](C[NH2+]C(C)C)O)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/p+1/fC18H32NO4/h19H/q+1
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/p+1/t17-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-4.8301,4.6444,0;-3.8301,6.3764,0;1,-6,0;-1,-6,0;0,-1,0;-2.5981,4.5104,0;0,-3,0;0,-4,0;-.866,3.5104,0;-4.3301,5.5104,0;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;-4.3971,4.3944,0;-5.2631,4.8944,0;-5.0801,4.2114,0;-3.3971,6.1264,0;-4.2631,6.6264,0;-3.5801,6.8094,0;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;-2.3481,4.9434,0;-2.8481,4.0774,0;-.5,-3,0;.5,-3,0;.5,-4,0;-.5,-4,0;-.616,3.9434,0;-1.116,3.0774,0;-4.7631,5.7604,0;0,-6.5,0;-1.9821,3.5774,0;-3.2141,5.4434,0;-1.4821,5.3094,0;-3.7141,4.5774,0;
Duplicates	DB00612_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00612_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00612_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00612_s0_p7.sdf