CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12408_p0 (10169)

Formula C₂₈H₃₂N₂O₃

MW 444.57

InChIKey WGOJWDWKHJHXSV-XIPNIRHDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.57

logP 5.1238

PSA 75.79

MR 134.719

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.17186

PM7_Total_Energy_ev -5128.02014

PM7_Electronic_Energy_ev -51825.58173

PM7_Dipole_Debye 5.07501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.846

PM7_LUMO_Energy_ev -0.141

PM7_COSMO_Area_square_ang 411.5

PM7_COSMO_Volue_cubic_ang 561.98

PM7_Electron_Affinity_ev 0.141

PM7_Ionization_Energy_ev 8.846

PM7_Energy_Gap_ev 8.705

PM7_Global_Hardness_ev 4.3525

PM7_Global_Softness_ev 0.22975301550832855

PM7_Chemical_Potential_ev -4.4935

PM7_Electronigativity_ev 4.4935

PM7_Back_Donation_Energy_ev -1.088125

PM7_Electrophilicity_ev 2.3195338598506607

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

SMILES c1ccc(cc1)C(c2ccccc2)(C(=O)N)CCC(C)(C)N3CC(C3)Oc4cccc(c4)O

Canonical_SMILES Oc1cccc(c1)OC1CN(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)/f/h29H2

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)

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:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.7354,7.0089,0;7.0534,6.9818,0;1.4689,6.0451,0;2.702,7.2656,0;6.0895,7.2483,0;7.3101,6.0153,0;-2.6176,-1.4918,0;2.176,5.3307,0;3.4091,6.5512,0;5.3751,6.5412,0;6.5957,5.3081,0;-2.6198,-2.4919,0;-1.7445,-.9937,0;-.8847,-2.5006,0;3.1497,5.5801,0;5.6246,5.5675,0;-1.7578,-2.9988,0;-.8737,-1.4956,0;5.0843,3.6257,0;.0051,.9999,0;.9999,-.0051,0;;1.5452,2.9366,0;2.9522,1.5152,0;3.6701,3.6329,0;2.9594,2.9294,0;4.3808,4.3364,0;2.2487,2.2259,0;1.005,.9948,0;4.8206,2.6611,0;6.0516,3.8796,0;-1.7644,-3.9988,0;-.0051,-1,0;1.3837,7.3643,0;7.4087,7.3335,0;.9851,5.9188,0;2.8331,7.7481,0;5.9633,7.7321,0;7.7926,5.8841,0;-3.0497,-1.2403,0;2.0427,4.8488,0;3.8923,6.6796,0;4.8932,6.6745,0;6.7241,4.8249,0;-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;1.1899,2.5849,0;1.9006,3.2884,0;1.1935,3.292,0;3.3076,1.867,0;3.304,1.1599,0;2.5969,1.1635,0;4.0219,3.2775,0;3.3184,3.9882,0;3.3112,2.574,0;2.6077,3.2848,0;4.337,2.5341,0;5.1723,2.3057,0;-1.333,-4.2516,0;

Duplicates DB12408_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12408_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12408_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12408_p0.sdf

Formula	C₂₈H₃₂N₂O₃
MW	444.57
InChIKey	WGOJWDWKHJHXSV-XIPNIRHDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.57
logP	5.1238
PSA	75.79
MR	134.719
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.17186
PM7_Total_Energy_ev	-5128.02014
PM7_Electronic_Energy_ev	-51825.58173
PM7_Dipole_Debye	5.07501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.846
PM7_LUMO_Energy_ev	-0.141
PM7_COSMO_Area_square_ang	411.5
PM7_COSMO_Volue_cubic_ang	561.98
PM7_Electron_Affinity_ev	0.141
PM7_Ionization_Energy_ev	8.846
PM7_Energy_Gap_ev	8.705
PM7_Global_Hardness_ev	4.3525
PM7_Global_Softness_ev	0.22975301550832855
PM7_Chemical_Potential_ev	-4.4935
PM7_Electronigativity_ev	4.4935
PM7_Back_Donation_Energy_ev	-1.088125
PM7_Electrophilicity_ev	2.3195338598506607
OPENEYE_Name	5-[3-(3-hydroxyphenoxy)azetidin-1-yl]-5-methyl-2,2-diphenyl-hexanamide
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)N)CCC(C)(C)N3CC(C3)Oc4cccc(c4)O
Canonical_SMILES	Oc1cccc(c1)OC1CN(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)/f/h29H2
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)
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:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.7354,7.0089,0;7.0534,6.9818,0;1.4689,6.0451,0;2.702,7.2656,0;6.0895,7.2483,0;7.3101,6.0153,0;-2.6176,-1.4918,0;2.176,5.3307,0;3.4091,6.5512,0;5.3751,6.5412,0;6.5957,5.3081,0;-2.6198,-2.4919,0;-1.7445,-.9937,0;-.8847,-2.5006,0;3.1497,5.5801,0;5.6246,5.5675,0;-1.7578,-2.9988,0;-.8737,-1.4956,0;5.0843,3.6257,0;.0051,.9999,0;.9999,-.0051,0;;1.5452,2.9366,0;2.9522,1.5152,0;3.6701,3.6329,0;2.9594,2.9294,0;4.3808,4.3364,0;2.2487,2.2259,0;1.005,.9948,0;4.8206,2.6611,0;6.0516,3.8796,0;-1.7644,-3.9988,0;-.0051,-1,0;1.3837,7.3643,0;7.4087,7.3335,0;.9851,5.9188,0;2.8331,7.7481,0;5.9633,7.7321,0;7.7926,5.8841,0;-3.0497,-1.2403,0;2.0427,4.8488,0;3.8923,6.6796,0;4.8932,6.6745,0;6.7241,4.8249,0;-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;1.1899,2.5849,0;1.9006,3.2884,0;1.1935,3.292,0;3.3076,1.867,0;3.304,1.1599,0;2.5969,1.1635,0;4.0219,3.2775,0;3.3184,3.9882,0;3.3112,2.574,0;2.6077,3.2848,0;4.337,2.5341,0;5.1723,2.3057,0;-1.333,-4.2516,0;
Duplicates	DB12408_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12408_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12408_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12408_p0.sdf