CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02888 (3164)

Formula C₃₅H₄₂F₂N₂O₆

MW 624.73

InChIKey NBYCDVVSYOMFMS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 90

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.26

logP 6.4758

PSA 87.19

MR 171.118

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.12999

PM7_Total_Energy_ev -7940.77997

PM7_Electronic_Energy_ev -87832.88297

PM7_Dipole_Debye 4.84286

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.148

PM7_LUMO_Energy_ev -0.38

PM7_COSMO_Area_square_ang 565.23

PM7_COSMO_Volue_cubic_ang 770.03

PM7_Electron_Affinity_ev 0.38

PM7_Ionization_Energy_ev 9.148

PM7_Energy_Gap_ev 8.768

PM7_Global_Hardness_ev 4.384

PM7_Global_Softness_ev 0.2281021897810219

PM7_Chemical_Potential_ev -4.764

PM7_Electronigativity_ev 4.764

PM7_Back_Donation_Energy_ev -1.096

PM7_Electrophilicity_ev 2.5884689781021897

OPENEYE_Name [(1~{S})-1-(3-phenylpropyl)-4-(3-pyridyl)butyl] (2~{S})-1-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate

SMILES c1ccc(cc1)CCCC(CCCc2cccnc2)OC(=O)C3CCCCN3C(=O)C(c4cc(c(c(c4)OC)OC)OC)(F)F

Canonical_SMILES COc1cc(cc(c1OC)OC)C(C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCCc1cccnc1)CCCc1ccccc1)(F)F

InChI 1/C35H42F2N2O6/c1-42-30-22-27(23-31(43-2)32(30)44-3)35(36,37)34(41)39-21-8-7-19-29(39)33(40)45-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-38-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3

InChI_3D 1S/C35H42F2N2O6/c1-42-30-22-27(23-31(43-2)32(30)44-3)35(36,37)34(41)39-21-8-7-19-29(39)33(40)45-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-38-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3/t28-,29-/m0/s1

AuxInfo 1/0/N:25,26,27,1,2,3,20,21,30,31,4,5,6,28,29,7,32,33,22,10,23,8,9,11,12,13,14,34,24,15,16,17,18,19,35,44,45,36,37,38,39,40,41,42,43/E:(1,2)(5,6)(12,13)(22,23)(30,31)(36,37)(42,43)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4;;d5s6;s7d11;d8s9;s8;d9;d15s16;;;;s20;s20;s21;s18s22;;;;s12;s13;s28;s29;s30;s31;s32s33;s14s19;d10s11;s19s23s24;d18;d19;s15s25;s16s26;s17s27;s18s34;s35;s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;/rC:7.3414,3.6933,0;6.3414,3.6976,0;7.8427,2.8279,0;-.8675,.4975,0;5.8376,2.8278,0;7.3389,1.9581,0;;-1.0636,-5.0912,0;.0523,-6.4197,0;-.8675,1.5027,0;.8675,1.5027,0;6.3337,1.9537,0;.8675,.4975,0;-.1247,-5.4355,0;-1.8333,-5.7378,0;-.7174,-7.0663,0;-1.6641,-6.7286,0;4.3262,-3.2396,0;1.4067,-4.1491,0;4.941,-5.4334,0;4.1771,-6.0789,0;4.7697,-4.4482,0;3.2324,-5.7355,0;3.8249,-4.1049,0;-2.9434,-4.4082,0;-1.3041,-8.6959,0;-3.3697,-7.0302,0;5.8325,1.0884,0;1.7328,-.0038,0;5.3312,.2231,0;2.5981,-.505,0;4.83,-.6422,0;3.4634,-1.0063,0;4.3287,-1.5075,0;.641,-4.7923,0;0,2.0104,0;3.0515,-4.7468,0;5.3262,-3.241,0;1.2325,-3.1644,0;-2.7722,-5.3934,0;-.5403,-8.0505,0;-2.4298,-7.3717,0;3.8274,-2.3728,0;-.0022,-4.0266,0;1.2842,-5.558,0;7.5921,4.1259,0;6.0927,4.1314,0;8.3427,2.8279,0;-1.3001,.2469,0;5.3376,2.83,0;7.5895,1.5255,0;0,-.5,0;-1.15,-4.5987,0;.5225,-6.5898,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.4109,-5.2626,0;5.1916,-5.8661,0;4.5609,-6.3993,0;3.9278,-6.5122,0;4.8567,-3.9558,0;5.2697,-4.4489,0;3.1468,-6.2282,0;2.7324,-5.7378,0;3.443,-3.7822,0;-3.436,-4.4938,0;-2.4508,-4.3226,0;-3.029,-3.9156,0;-.9814,-9.0778,0;-1.6269,-8.314,0;-1.686,-9.0186,0;-3.1989,-6.5603,0;-3.5405,-7.5001,0;-3.8396,-6.8594,0;5.3998,1.339,0;6.2651,.8377,0;1.4822,-.4364,0;1.9834,.4289,0;4.8986,.4737,0;5.7639,-.0276,0;2.3475,-.9377,0;2.8487,-.0724,0;4.3973,-.3916,0;5.2626,-.8928,0;3.2128,-1.4389,0;3.714,-.5736,0;4.7613,-1.7581,0;

Duplicates DB02888

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02888.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02888.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02888.sdf

Formula	C₃₅H₄₂F₂N₂O₆
MW	624.73
InChIKey	NBYCDVVSYOMFMS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	90
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.26
logP	6.4758
PSA	87.19
MR	171.118
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.12999
PM7_Total_Energy_ev	-7940.77997
PM7_Electronic_Energy_ev	-87832.88297
PM7_Dipole_Debye	4.84286
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.148
PM7_LUMO_Energy_ev	-0.38
PM7_COSMO_Area_square_ang	565.23
PM7_COSMO_Volue_cubic_ang	770.03
PM7_Electron_Affinity_ev	0.38
PM7_Ionization_Energy_ev	9.148
PM7_Energy_Gap_ev	8.768
PM7_Global_Hardness_ev	4.384
PM7_Global_Softness_ev	0.2281021897810219
PM7_Chemical_Potential_ev	-4.764
PM7_Electronigativity_ev	4.764
PM7_Back_Donation_Energy_ev	-1.096
PM7_Electrophilicity_ev	2.5884689781021897
OPENEYE_Name	[(1~{S})-1-(3-phenylpropyl)-4-(3-pyridyl)butyl] (2~{S})-1-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
SMILES	c1ccc(cc1)CCCC(CCCc2cccnc2)OC(=O)C3CCCCN3C(=O)C(c4cc(c(c(c4)OC)OC)OC)(F)F
Canonical_SMILES	COc1cc(cc(c1OC)OC)C(C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCCc1cccnc1)CCCc1ccccc1)(F)F
InChI	1/C35H42F2N2O6/c1-42-30-22-27(23-31(43-2)32(30)44-3)35(36,37)34(41)39-21-8-7-19-29(39)33(40)45-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-38-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3
InChI_3D	1S/C35H42F2N2O6/c1-42-30-22-27(23-31(43-2)32(30)44-3)35(36,37)34(41)39-21-8-7-19-29(39)33(40)45-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-38-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3/t28-,29-/m0/s1
AuxInfo	1/0/N:25,26,27,1,2,3,20,21,30,31,4,5,6,28,29,7,32,33,22,10,23,8,9,11,12,13,14,34,24,15,16,17,18,19,35,44,45,36,37,38,39,40,41,42,43/E:(1,2)(5,6)(12,13)(22,23)(30,31)(36,37)(42,43)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4;;d5s6;s7d11;d8s9;s8;d9;d15s16;;;;s20;s20;s21;s18s22;;;;s12;s13;s28;s29;s30;s31;s32s33;s14s19;d10s11;s19s23s24;d18;d19;s15s25;s16s26;s17s27;s18s34;s35;s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;/rC:7.3414,3.6933,0;6.3414,3.6976,0;7.8427,2.8279,0;-.8675,.4975,0;5.8376,2.8278,0;7.3389,1.9581,0;;-1.0636,-5.0912,0;.0523,-6.4197,0;-.8675,1.5027,0;.8675,1.5027,0;6.3337,1.9537,0;.8675,.4975,0;-.1247,-5.4355,0;-1.8333,-5.7378,0;-.7174,-7.0663,0;-1.6641,-6.7286,0;4.3262,-3.2396,0;1.4067,-4.1491,0;4.941,-5.4334,0;4.1771,-6.0789,0;4.7697,-4.4482,0;3.2324,-5.7355,0;3.8249,-4.1049,0;-2.9434,-4.4082,0;-1.3041,-8.6959,0;-3.3697,-7.0302,0;5.8325,1.0884,0;1.7328,-.0038,0;5.3312,.2231,0;2.5981,-.505,0;4.83,-.6422,0;3.4634,-1.0063,0;4.3287,-1.5075,0;.641,-4.7923,0;0,2.0104,0;3.0515,-4.7468,0;5.3262,-3.241,0;1.2325,-3.1644,0;-2.7722,-5.3934,0;-.5403,-8.0505,0;-2.4298,-7.3717,0;3.8274,-2.3728,0;-.0022,-4.0266,0;1.2842,-5.558,0;7.5921,4.1259,0;6.0927,4.1314,0;8.3427,2.8279,0;-1.3001,.2469,0;5.3376,2.83,0;7.5895,1.5255,0;0,-.5,0;-1.15,-4.5987,0;.5225,-6.5898,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.4109,-5.2626,0;5.1916,-5.8661,0;4.5609,-6.3993,0;3.9278,-6.5122,0;4.8567,-3.9558,0;5.2697,-4.4489,0;3.1468,-6.2282,0;2.7324,-5.7378,0;3.443,-3.7822,0;-3.436,-4.4938,0;-2.4508,-4.3226,0;-3.029,-3.9156,0;-.9814,-9.0778,0;-1.6269,-8.314,0;-1.686,-9.0186,0;-3.1989,-6.5603,0;-3.5405,-7.5001,0;-3.8396,-6.8594,0;5.3998,1.339,0;6.2651,.8377,0;1.4822,-.4364,0;1.9834,.4289,0;4.8986,.4737,0;5.7639,-.0276,0;2.3475,-.9377,0;2.8487,-.0724,0;4.3973,-.3916,0;5.2626,-.8928,0;3.2128,-1.4389,0;3.714,-.5736,0;4.7613,-1.7581,0;
Duplicates	DB02888
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02888.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02888.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02888.sdf