CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12532_p0 (10299)

Formula C₂₈H₄₁N₃O₃

MW 467.65

InChIKey FTLDJPRFCGDUFH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 76

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 3.2401

PSA 64.09

MR 138.326

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.89596

PM7_Total_Energy_ev -5436.62349

PM7_Electronic_Energy_ev -52378.29385

PM7_Dipole_Debye 6.0398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.817

PM7_LUMO_Energy_ev 0.109

PM7_COSMO_Area_square_ang 512.44

PM7_COSMO_Volue_cubic_ang 626.23

PM7_Electron_Affinity_ev -0.109

PM7_Ionization_Energy_ev 8.817

PM7_Energy_Gap_ev 8.926

PM7_Global_Hardness_ev 4.463

PM7_Global_Softness_ev 0.22406453058480844

PM7_Chemical_Potential_ev -4.354

PM7_Electronigativity_ev 4.354

PM7_Back_Donation_Energy_ev -1.11575

PM7_Electrophilicity_ev 2.1238310553439392

OPENEYE_Name ~{N}-(1,1-dimethyl-2-phenyl-ethyl)-2-[[2-[(1,1-dimethyl-2-phenyl-ethyl)-methyl-amino]-2-oxo-ethyl]-(2-hydroxyethyl)amino]-~{N}-methyl-acetamide

SMILES c1ccc(cc1)CC(C)(C)N(C(=O)CN(CC(=O)N(C)C(C)(C)Cc2ccccc2)CCO)C

Canonical_SMILES OCCN(CC(=O)N(C(Cc1ccccc1)(C)C)C)CC(=O)N(C(Cc1ccccc1)(C)C)C

InChI 1/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3

InChI_3D 1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3

AuxInfo 1/0/N:15,16,17,18,19,20,1,2,3,4,5,6,7,8,9,10,25,26,21,22,23,24,11,12,13,14,27,28,29,30,31,34,32,33/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(33,34)/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;s11;s12;s13;s14;;s25;s15s16s21;s17s18s22;s13s19s27;s14s20s28;s23s24s25;d13;d14;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s34;/rC:;1.0269,10.3457,0;-.8675,.4975,0;.8675,.4975,0;1.8915,10.8483,0;1.024,9.3457,0;-.8675,1.5027,0;.8675,1.5027,0;2.762,10.3457,0;1.8945,8.8431,0;0,2.0104,0;2.7679,9.3405,0;1.5,4.8764,0;4.5,6.6085,0;-1,4.0104,0;0,5.0104,0;5,9.2066,0;5.366,7.8405,0;1.5,3.1444,0;3,7.4745,0;0,3.0104,0;3.634,8.8405,0;2.5,4.8764,0;4,5.7425,0;4,4.0104,0;4.5,3.1444,0;0,4.0104,0;4.5,8.3405,0;1,4.0104,0;4,7.4745,0;3.5,4.8764,0;1,5.7425,0;5.5,6.6085,0;5,2.2783,0;0,-.5,0;.5939,10.5957,0;-1.3001,.2469,0;1.3001,.2469,0;1.8908,11.3483,0;.5906,9.0963,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.1943,10.5969,0;1.893,8.3431,0;-1,3.5104,0;-1,4.5104,0;-1.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;4.567,9.4566,0;5.433,8.9566,0;5.25,9.6396,0;5.116,7.4075,0;5.616,8.2735,0;5.799,7.5905,0;1.933,3.3944,0;1.067,2.8944,0;1.75,2.7114,0;3,6.9745,0;3,7.9745,0;2.5,7.4745,0;-.5,3.0104,0;.5,3.0104,0;3.884,9.2735,0;3.384,8.4075,0;2.5,5.3764,0;2.5,4.3764,0;4.433,5.4925,0;3.567,5.9925,0;3.567,3.7604,0;4.433,4.2604,0;4.933,3.3944,0;4.067,2.8944,0;5.5,2.2783,0;

Duplicates DB12532_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12532_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12532_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12532_p0.sdf

Formula	C₂₈H₄₁N₃O₃
MW	467.65
InChIKey	FTLDJPRFCGDUFH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	76
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	3.2401
PSA	64.09
MR	138.326
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.89596
PM7_Total_Energy_ev	-5436.62349
PM7_Electronic_Energy_ev	-52378.29385
PM7_Dipole_Debye	6.0398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.817
PM7_LUMO_Energy_ev	0.109
PM7_COSMO_Area_square_ang	512.44
PM7_COSMO_Volue_cubic_ang	626.23
PM7_Electron_Affinity_ev	-0.109
PM7_Ionization_Energy_ev	8.817
PM7_Energy_Gap_ev	8.926
PM7_Global_Hardness_ev	4.463
PM7_Global_Softness_ev	0.22406453058480844
PM7_Chemical_Potential_ev	-4.354
PM7_Electronigativity_ev	4.354
PM7_Back_Donation_Energy_ev	-1.11575
PM7_Electrophilicity_ev	2.1238310553439392
OPENEYE_Name	~{N}-(1,1-dimethyl-2-phenyl-ethyl)-2-[[2-[(1,1-dimethyl-2-phenyl-ethyl)-methyl-amino]-2-oxo-ethyl]-(2-hydroxyethyl)amino]-~{N}-methyl-acetamide
SMILES	c1ccc(cc1)CC(C)(C)N(C(=O)CN(CC(=O)N(C)C(C)(C)Cc2ccccc2)CCO)C
Canonical_SMILES	OCCN(CC(=O)N(C(Cc1ccccc1)(C)C)C)CC(=O)N(C(Cc1ccccc1)(C)C)C
InChI	1/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3
InChI_3D	1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3
AuxInfo	1/0/N:15,16,17,18,19,20,1,2,3,4,5,6,7,8,9,10,25,26,21,22,23,24,11,12,13,14,27,28,29,30,31,34,32,33/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(33,34)/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;s11;s12;s13;s14;;s25;s15s16s21;s17s18s22;s13s19s27;s14s20s28;s23s24s25;d13;d14;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s34;/rC:;1.0269,10.3457,0;-.8675,.4975,0;.8675,.4975,0;1.8915,10.8483,0;1.024,9.3457,0;-.8675,1.5027,0;.8675,1.5027,0;2.762,10.3457,0;1.8945,8.8431,0;0,2.0104,0;2.7679,9.3405,0;1.5,4.8764,0;4.5,6.6085,0;-1,4.0104,0;0,5.0104,0;5,9.2066,0;5.366,7.8405,0;1.5,3.1444,0;3,7.4745,0;0,3.0104,0;3.634,8.8405,0;2.5,4.8764,0;4,5.7425,0;4,4.0104,0;4.5,3.1444,0;0,4.0104,0;4.5,8.3405,0;1,4.0104,0;4,7.4745,0;3.5,4.8764,0;1,5.7425,0;5.5,6.6085,0;5,2.2783,0;0,-.5,0;.5939,10.5957,0;-1.3001,.2469,0;1.3001,.2469,0;1.8908,11.3483,0;.5906,9.0963,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.1943,10.5969,0;1.893,8.3431,0;-1,3.5104,0;-1,4.5104,0;-1.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;4.567,9.4566,0;5.433,8.9566,0;5.25,9.6396,0;5.116,7.4075,0;5.616,8.2735,0;5.799,7.5905,0;1.933,3.3944,0;1.067,2.8944,0;1.75,2.7114,0;3,6.9745,0;3,7.9745,0;2.5,7.4745,0;-.5,3.0104,0;.5,3.0104,0;3.884,9.2735,0;3.384,8.4075,0;2.5,5.3764,0;2.5,4.3764,0;4.433,5.4925,0;3.567,5.9925,0;3.567,3.7604,0;4.433,4.2604,0;4.933,3.3944,0;4.067,2.8944,0;5.5,2.2783,0;
Duplicates	DB12532_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12532_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12532_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12532_p0.sdf