CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06248_s0_p0 (5750)

Formula C₃₃H₃₄N₂O₅

MW 538.64

InChIKey SBVYURPQULDJTI-YNDYHMGXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 7.39

logP 7.4382

PSA 100.87

MR 156.826

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.81807

PM7_Total_Energy_ev -6359.97193

PM7_Electronic_Energy_ev -55952.05283

PM7_Dipole_Debye 5.46768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.844

PM7_LUMO_Energy_ev -0.38

PM7_COSMO_Area_square_ang 585.18

PM7_COSMO_Volue_cubic_ang 661.45

PM7_Electron_Affinity_ev 0.38

PM7_Ionization_Energy_ev 8.844

PM7_Energy_Gap_ev 8.464

PM7_Global_Hardness_ev 4.232

PM7_Global_Softness_ev 0.23629489603024575

PM7_Chemical_Potential_ev -4.612

PM7_Electronigativity_ev 4.612

PM7_Back_Donation_Energy_ev -1.058

PM7_Electrophilicity_ev 2.5130604914933836

OPENEYE_Name ethyl ~{N}-[4-[[3-[[4-[1-(4-hydroxyphenyl)-1-methyl-ethyl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidoyl]carbamate

SMILES c1cc(cc(c1)COc2ccc(cc2)C(c3ccc(cc3)O)(C)C)COc4ccc(cc4)C(=N)NC(=O)OCC

Canonical_SMILES CCOC(=O)NC(=N)c1ccc(cc1)OCc1cccc(c1)COc1ccc(cc1)C(c1ccc(cc1)O)(C)C

InChI 1/C33H34N2O5/c1-4-38-32(37)35-31(34)25-8-16-29(17-9-25)39-21-23-6-5-7-24(20-23)22-40-30-18-12-27(13-19-30)33(2,3)26-10-14-28(36)15-11-26/h5-20,36H,4,21-22H2,1-3H3,(H2,34,35,37)/f/h34-35H

InChI_3D 1S/C33H34N2O5/c1-4-38-32(37)35-31(34)25-8-16-29(17-9-25)39-21-23-6-5-7-24(20-23)22-40-30-18-12-27(13-19-30)33(2,3)26-10-14-28(36)15-11-26/h5-20,36H,4,21-22H2,1-3H3,(H2,34,35,37)

AuxInfo 1/1/N:27,28,29,32,1,4,5,2,3,6,7,8,9,12,13,10,11,14,15,16,30,31,20,21,17,18,19,22,23,24,25,26,33,34,35,37,36,40,38,39/E:(2,3)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;;;;;d2;s3;d6;s7;d8;s9;;s2d3;s6d7;s8d9;s4d16;d5s16;s12d13;s10d11;s14d15;s17;;;;;s20;s21;s27;s18s19s28s29;w25;s25s26;d26;s22;s23s30;s24s31;s26s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s34;s35;s37;/rC:-.8675,.4975,0;1.727,-3.0166,0;3.462,-3.0192,0;;-.8675,1.5027,0;-5.6353,8.2656,0;-6.5028,6.7631,0;-2.61,4.5156,0;-1.7425,6.0181,0;1.7284,-2.0115,0;3.4634,-2.014,0;-6.5058,8.7682,0;-7.3733,7.2657,0;-1.7395,4.013,0;-.872,5.5155,0;.8675,1.5027,0;2.5937,-3.5154,0;-5.6382,7.2656,0;-2.6071,5.5156,0;.8675,.4975,0;0,2.0104,0;-7.3792,8.2708,0;2.5966,-1.505,0;-.866,4.5104,0;2.5923,-4.5154,0;3.4561,-6.0167,0;4.3185,-8.5179,0;-4.6226,5.5246,0;-3.6226,7.2566,0;1.7328,-.0038,0;0,3.0104,0;4.32,-7.5179,0;-4.1226,6.3906,0;1.7255,-5.0142,0;3.4576,-5.0167,0;2.5894,-6.5154,0;-8.2453,8.7708,0;2.5981,-.505,0;0,4.0104,0;4.3214,-6.5179,0;-1.3001,.2469,0;1.2939,-3.2667,0;3.8942,-3.2704,0;0,-.5,0;-1.3012,1.7514,0;-5.2019,8.515,0;-6.502,6.2631,0;-3.0434,4.2662,0;-1.7432,6.5181,0;1.295,-1.7621,0;3.8975,-1.7659,0;-6.5043,9.2682,0;-7.8056,7.0144,0;-1.7409,3.513,0;-.4397,5.7668,0;1.3012,1.7514,0;4.8185,-8.5186,0;4.3178,-9.0179,0;3.8185,-8.5172,0;-5.0556,5.7746,0;-4.1896,5.2746,0;-4.8726,5.0916,0;-3.1896,7.0066,0;-4.0556,7.5066,0;-3.3726,7.6896,0;1.9834,.4289,0;1.4822,-.4364,0;.5,3.0104,0;-.5,3.0104,0;3.82,-7.5172,0;4.82,-7.5186,0;1.7248,-5.5141,0;3.891,-4.7673,0;-8.2453,9.2708,0;

Duplicates DB06248_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06248_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06248_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06248_s0_p0.sdf

Formula	C₃₃H₃₄N₂O₅
MW	538.64
InChIKey	SBVYURPQULDJTI-YNDYHMGXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	7.39
logP	7.4382
PSA	100.87
MR	156.826
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.81807
PM7_Total_Energy_ev	-6359.97193
PM7_Electronic_Energy_ev	-55952.05283
PM7_Dipole_Debye	5.46768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.844
PM7_LUMO_Energy_ev	-0.38
PM7_COSMO_Area_square_ang	585.18
PM7_COSMO_Volue_cubic_ang	661.45
PM7_Electron_Affinity_ev	0.38
PM7_Ionization_Energy_ev	8.844
PM7_Energy_Gap_ev	8.464
PM7_Global_Hardness_ev	4.232
PM7_Global_Softness_ev	0.23629489603024575
PM7_Chemical_Potential_ev	-4.612
PM7_Electronigativity_ev	4.612
PM7_Back_Donation_Energy_ev	-1.058
PM7_Electrophilicity_ev	2.5130604914933836
OPENEYE_Name	ethyl ~{N}-[4-[[3-[[4-[1-(4-hydroxyphenyl)-1-methyl-ethyl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidoyl]carbamate
SMILES	c1cc(cc(c1)COc2ccc(cc2)C(c3ccc(cc3)O)(C)C)COc4ccc(cc4)C(=N)NC(=O)OCC
Canonical_SMILES	CCOC(=O)NC(=N)c1ccc(cc1)OCc1cccc(c1)COc1ccc(cc1)C(c1ccc(cc1)O)(C)C
InChI	1/C33H34N2O5/c1-4-38-32(37)35-31(34)25-8-16-29(17-9-25)39-21-23-6-5-7-24(20-23)22-40-30-18-12-27(13-19-30)33(2,3)26-10-14-28(36)15-11-26/h5-20,36H,4,21-22H2,1-3H3,(H2,34,35,37)/f/h34-35H
InChI_3D	1S/C33H34N2O5/c1-4-38-32(37)35-31(34)25-8-16-29(17-9-25)39-21-23-6-5-7-24(20-23)22-40-30-18-12-27(13-19-30)33(2,3)26-10-14-28(36)15-11-26/h5-20,36H,4,21-22H2,1-3H3,(H2,34,35,37)
AuxInfo	1/1/N:27,28,29,32,1,4,5,2,3,6,7,8,9,12,13,10,11,14,15,16,30,31,20,21,17,18,19,22,23,24,25,26,33,34,35,37,36,40,38,39/E:(2,3)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;;;;;d2;s3;d6;s7;d8;s9;;s2d3;s6d7;s8d9;s4d16;d5s16;s12d13;s10d11;s14d15;s17;;;;;s20;s21;s27;s18s19s28s29;w25;s25s26;d26;s22;s23s30;s24s31;s26s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s34;s35;s37;/rC:-.8675,.4975,0;1.727,-3.0166,0;3.462,-3.0192,0;;-.8675,1.5027,0;-5.6353,8.2656,0;-6.5028,6.7631,0;-2.61,4.5156,0;-1.7425,6.0181,0;1.7284,-2.0115,0;3.4634,-2.014,0;-6.5058,8.7682,0;-7.3733,7.2657,0;-1.7395,4.013,0;-.872,5.5155,0;.8675,1.5027,0;2.5937,-3.5154,0;-5.6382,7.2656,0;-2.6071,5.5156,0;.8675,.4975,0;0,2.0104,0;-7.3792,8.2708,0;2.5966,-1.505,0;-.866,4.5104,0;2.5923,-4.5154,0;3.4561,-6.0167,0;4.3185,-8.5179,0;-4.6226,5.5246,0;-3.6226,7.2566,0;1.7328,-.0038,0;0,3.0104,0;4.32,-7.5179,0;-4.1226,6.3906,0;1.7255,-5.0142,0;3.4576,-5.0167,0;2.5894,-6.5154,0;-8.2453,8.7708,0;2.5981,-.505,0;0,4.0104,0;4.3214,-6.5179,0;-1.3001,.2469,0;1.2939,-3.2667,0;3.8942,-3.2704,0;0,-.5,0;-1.3012,1.7514,0;-5.2019,8.515,0;-6.502,6.2631,0;-3.0434,4.2662,0;-1.7432,6.5181,0;1.295,-1.7621,0;3.8975,-1.7659,0;-6.5043,9.2682,0;-7.8056,7.0144,0;-1.7409,3.513,0;-.4397,5.7668,0;1.3012,1.7514,0;4.8185,-8.5186,0;4.3178,-9.0179,0;3.8185,-8.5172,0;-5.0556,5.7746,0;-4.1896,5.2746,0;-4.8726,5.0916,0;-3.1896,7.0066,0;-4.0556,7.5066,0;-3.3726,7.6896,0;1.9834,.4289,0;1.4822,-.4364,0;.5,3.0104,0;-.5,3.0104,0;3.82,-7.5172,0;4.82,-7.5186,0;1.7248,-5.5141,0;3.891,-4.7673,0;-8.2453,9.2708,0;
Duplicates	DB06248_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06248_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06248_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06248_s0_p0.sdf