CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12408_p7 (10170)

Formula C₂₈H₃₃N₂O₃

MW 445.58

InChIKey WGOJWDWKHJHXSV-ORQMEKSSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.57

logP 5.338

PSA 76.99

MR 135.682

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.46822

PM7_Total_Energy_ev -5135.46726

PM7_Electronic_Energy_ev -51822.66211

PM7_Dipole_Debye 11.32196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.804

PM7_LUMO_Energy_ev -3.317

PM7_COSMO_Area_square_ang 426.32

PM7_COSMO_Volue_cubic_ang 567.25

PM7_Electron_Affinity_ev 3.317

PM7_Ionization_Energy_ev 11.804

PM7_Energy_Gap_ev 8.487

PM7_Global_Hardness_ev 4.2435

PM7_Global_Softness_ev 0.23565453045834805

PM7_Chemical_Potential_ev -7.5605

PM7_Electronigativity_ev 7.5605

PM7_Back_Donation_Energy_ev -1.060875

PM7_Electrophilicity_ev 6.73514318958407

OPENEYE_Name 5-[3-(3-hydroxyphenoxy)azetidin-1-ium-1-yl]-5-methyl-2,2-diphenyl-hexanamide

SMILES c1ccc(cc1)C(c2ccccc2)(C(=O)N)CCC(C)(C)[NH+]3CC(C3)Oc4cccc(c4)O

Canonical_SMILES Oc1cccc(c1)O[C@@H]1C[N@@H+](C1)C(CCC(c1ccccc1)(c1ccccc1)C(=O)N)(C)C

InChI 1/C28H32N2O3/c1-27(2,30-19-25(20-30)33-24-15-9-14-23(31)18-24)16-17-28(26(29)32,21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-15,18,25,31H,16-17,19-20H2,1-2H3,(H2,29,32)/p+1/fC28H33N2O3/h30H,29H2/q+1

InChI_3D 1S/C28H32N2O3/c1-27(2,30-19-25(20-30)33-24-15-9-14-23(31)18-24)16-17-28(26(29)32,21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-15,18,25,31H,16-17,19-20H2,1-2H3,(H2,29,32)/p+1

AuxInfo 1/1/N:23,24,1,2,3,4,5,6,7,8,9,10,11,12,13,26,25,14,20,21,15,16,17,18,22,19,28,27,30,29,32,31,33/E:(1,2)(3,4)(5,6,7,8)(10,11,12,13)(19,20)(21,22)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;;d8s9;d10s11;s12d14;d13s14;;;;s20s21;;;;s25;s15s16s19s25;s23s24s26;s20s21s28;s19;d19;s17;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s30;s30;s32;s29;/rC:4.7896,5.7256,0;1.0484,9.5051,0;4.2877,4.8606,0;4.2965,6.5956,0;1.9134,9.0032,0;.1784,9.012,0;-2.6176,-1.4918,0;3.2825,4.8657,0;3.2913,6.6007,0;1.9082,7.998,0;.1733,8.0068,0;-2.6198,-2.4919,0;-1.7445,-.9937,0;-.8847,-2.5006,0;2.7792,5.7358,0;1.0382,7.4947,0;-1.7578,-2.9988,0;-.8737,-1.4956,0;.0292,5.7498,0;.0051,.9999,0;.9999,-.0051,0;;2.0139,2.7397,0;.0139,2.7499,0;1.0241,4.7448,0;1.019,3.7448,0;1.0292,5.7447,0;1.0139,2.7448,0;1.005,.9948,0;-.4752,4.8864,0;-.4663,6.6184,0;-1.7644,-3.9988,0;-.0051,-1,0;5.2896,5.723,0;1.051,10.0051,0;4.5361,4.4267,0;4.5493,7.027,0;2.3473,9.2516,0;-.253,9.2649,0;-3.0497,-1.2403,0;3.0315,4.4333,0;3.0448,7.0357,0;2.3407,7.7471,0;-.2618,7.7603,0;-3.0541,-2.7397,0;-1.7435,-.4937,0;-.4537,-2.7541,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;-.5,.0026,0;2.0165,3.2397,0;2.0114,2.2397,0;2.5139,2.7371,0;.0114,2.2499,0;.0165,3.2499,0;-.4861,2.7524,0;.5241,4.7473,0;1.5241,4.7422,0;1.519,3.7422,0;.519,3.7473,0;-.2274,4.4521,0;-.9752,4.8889,0;-1.333,-4.2516,0;1.505,.9922,0;

Duplicates DB12408_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12408_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12408_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12408_p7.sdf

Formula	C₂₈H₃₃N₂O₃
MW	445.58
InChIKey	WGOJWDWKHJHXSV-ORQMEKSSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.57
logP	5.338
PSA	76.99
MR	135.682
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.46822
PM7_Total_Energy_ev	-5135.46726
PM7_Electronic_Energy_ev	-51822.66211
PM7_Dipole_Debye	11.32196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.804
PM7_LUMO_Energy_ev	-3.317
PM7_COSMO_Area_square_ang	426.32
PM7_COSMO_Volue_cubic_ang	567.25
PM7_Electron_Affinity_ev	3.317
PM7_Ionization_Energy_ev	11.804
PM7_Energy_Gap_ev	8.487
PM7_Global_Hardness_ev	4.2435
PM7_Global_Softness_ev	0.23565453045834805
PM7_Chemical_Potential_ev	-7.5605
PM7_Electronigativity_ev	7.5605
PM7_Back_Donation_Energy_ev	-1.060875
PM7_Electrophilicity_ev	6.73514318958407
OPENEYE_Name	5-[3-(3-hydroxyphenoxy)azetidin-1-ium-1-yl]-5-methyl-2,2-diphenyl-hexanamide
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)N)CCC(C)(C)[NH+]3CC(C3)Oc4cccc(c4)O
Canonical_SMILES	Oc1cccc(c1)O[C@@H]1C[N@@H+](C1)C(CCC(c1ccccc1)(c1ccccc1)C(=O)N)(C)C
InChI	1/C28H32N2O3/c1-27(2,30-19-25(20-30)33-24-15-9-14-23(31)18-24)16-17-28(26(29)32,21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-15,18,25,31H,16-17,19-20H2,1-2H3,(H2,29,32)/p+1/fC28H33N2O3/h30H,29H2/q+1
InChI_3D	1S/C28H32N2O3/c1-27(2,30-19-25(20-30)33-24-15-9-14-23(31)18-24)16-17-28(26(29)32,21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-15,18,25,31H,16-17,19-20H2,1-2H3,(H2,29,32)/p+1
AuxInfo	1/1/N:23,24,1,2,3,4,5,6,7,8,9,10,11,12,13,26,25,14,20,21,15,16,17,18,22,19,28,27,30,29,32,31,33/E:(1,2)(3,4)(5,6,7,8)(10,11,12,13)(19,20)(21,22)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;;d8s9;d10s11;s12d14;d13s14;;;;s20s21;;;;s25;s15s16s19s25;s23s24s26;s20s21s28;s19;d19;s17;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s30;s30;s32;s29;/rC:4.7896,5.7256,0;1.0484,9.5051,0;4.2877,4.8606,0;4.2965,6.5956,0;1.9134,9.0032,0;.1784,9.012,0;-2.6176,-1.4918,0;3.2825,4.8657,0;3.2913,6.6007,0;1.9082,7.998,0;.1733,8.0068,0;-2.6198,-2.4919,0;-1.7445,-.9937,0;-.8847,-2.5006,0;2.7792,5.7358,0;1.0382,7.4947,0;-1.7578,-2.9988,0;-.8737,-1.4956,0;.0292,5.7498,0;.0051,.9999,0;.9999,-.0051,0;;2.0139,2.7397,0;.0139,2.7499,0;1.0241,4.7448,0;1.019,3.7448,0;1.0292,5.7447,0;1.0139,2.7448,0;1.005,.9948,0;-.4752,4.8864,0;-.4663,6.6184,0;-1.7644,-3.9988,0;-.0051,-1,0;5.2896,5.723,0;1.051,10.0051,0;4.5361,4.4267,0;4.5493,7.027,0;2.3473,9.2516,0;-.253,9.2649,0;-3.0497,-1.2403,0;3.0315,4.4333,0;3.0448,7.0357,0;2.3407,7.7471,0;-.2618,7.7603,0;-3.0541,-2.7397,0;-1.7435,-.4937,0;-.4537,-2.7541,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;-.5,.0026,0;2.0165,3.2397,0;2.0114,2.2397,0;2.5139,2.7371,0;.0114,2.2499,0;.0165,3.2499,0;-.4861,2.7524,0;.5241,4.7473,0;1.5241,4.7422,0;1.519,3.7422,0;.519,3.7473,0;-.2274,4.4521,0;-.9752,4.8889,0;-1.333,-4.2516,0;1.505,.9922,0;
Duplicates	DB12408_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12408_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12408_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12408_p7.sdf