CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16968_p7 (13253)

Formula C₄₂H₅₀N₅O₅

MW 704.89

InChIKey FJUKOXWSIGULLE-KCSKUQAYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 102

Number_Heavy_Atoms 52

Number_Rings 7

Number_Bonds 108

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.18

logP 5.9424

PSA 103.7

MR 216.087

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.07238

PM7_Total_Energy_ev -8234.80285

PM7_Electronic_Energy_ev -106131.84754

PM7_Dipole_Debye 13.8019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.181

PM7_LUMO_Energy_ev -2.487

PM7_COSMO_Area_square_ang 633.38

PM7_COSMO_Volue_cubic_ang 863.24

PM7_Electron_Affinity_ev 2.487

PM7_Ionization_Energy_ev 11.181

PM7_Energy_Gap_ev 8.694

PM7_Global_Hardness_ev 4.347

PM7_Global_Softness_ev 0.23004370830457788

PM7_Chemical_Potential_ev -6.834

PM7_Electronigativity_ev 6.834

PM7_Back_Donation_Energy_ev -1.08675

PM7_Electrophilicity_ev 5.371929606625259

OPENEYE_Name (2~{R})-4-oxo-2-[(3~{S},4~{R})-2-oxo-3-[(4~{S})-2-oxo-4-phenyl-oxazolidin-3-yl]-4-[(~{E})-styryl]azetidin-1-yl]-~{N}-[(1~{R})-1-phenylethyl]-4-(4-piperidin-1-ium-1-yl-1-piperidyl)butanamide

SMILES c1ccc(cc1)C=CC2C(C(=O)N2C(C(=O)NC(c3ccccc3)C)CC(=O)N4CCC(CC4)[NH+]5CCCCC5)N6C(=O)OCC6c7ccccc7

Canonical_SMILES C[C@H](c1ccccc1)NC(=O)[C@H](N1C(=O)[C@H]([C@H]1/C=C/c1ccccc1)N1C(=O)OC[C@@H]1c1ccccc1)CC(=O)N1CC[C@H](CC1)[NH+]1CCCCC1

InChI 1/C42H49N5O5/c1-30(32-16-8-3-9-17-32)43-40(49)36(28-38(48)45-26-22-34(23-27-45)44-24-12-5-13-25-44)46-35(21-20-31-14-6-2-7-15-31)39(41(46)50)47-37(29-52-42(47)51)33-18-10-4-11-19-33/h2-4,6-11,14-21,30,34-37,39H,5,12-13,22-29H2,1H3,(H,43,49)/p+1/fC42H50N5O5/h43-44H/q+1

InChI_3D 1S/C42H49N5O5/c1-30(32-16-8-3-9-17-32)43-40(49)36(28-38(48)45-26-22-34(23-27-45)44-24-12-5-13-25-44)46-35(21-20-31-14-6-2-7-15-31)39(41(46)50)47-37(29-52-42(47)51)33-18-10-4-11-19-33/h2-4,6-11,14-21,30,34-37,39H,5,12-13,22-29H2,1H3,(H,43,49)/p+1/b21-20+/t30-,35-,36-,37-,39+/m1/s1

AuxInfo 1/1/N:39,1,3,2,25,4,5,8,9,6,7,26,27,10,11,14,15,12,13,21,22,28,29,30,31,32,33,40,34,41,16,18,17,38,37,42,35,23,36,24,19,20,47,46,45,43,44,50,51,48,49,52/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(22,23)(24,25)(26,27)/F:m/E:m/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;s16;w21;;;;s25;s25;;;s26;s27;s28;s29;;s17s34;s19;s22s36;s28s29;;s23;s18s39;s24s40;s19s37s42;s20s35s36;s23s32s33;s30s31s38;s24s41;d19;d20;d23;d24;s20s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s21;s22;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s39;s39;s40;s40;s41;s42;s47;s46;/rC:2.5629,2.6809,0;8.1554,12.0675,0;-3.3021,12.3415,0;1.8517,3.3839,0;3.5289,2.9398,0;8.5186,11.1358,0;7.1678,12.2246,0;-3.802,11.4754,0;-2.302,12.3473,0;2.109,4.3556,0;3.7862,3.9115,0;7.8878,10.3532,0;6.537,11.4419,0;-3.2969,10.6064,0;-1.7969,11.4783,0;3.0776,4.6243,0;6.8938,10.5023,0;-2.2918,10.6034,0;2.3617,9.2103,0;5.3806,7.5719,0;3.3335,5.591,0;2.6244,6.296,0;-1.1363,6.3591,0;.0902,8.2288,0;;-.8675,.4975,0;.8675,.4975,0;-1.9965,3.8437,0;-.2615,3.8488,0;-.8675,1.5027,0;.8675,1.5027,0;-1.9994,4.8489,0;-.2644,4.854,0;6.6351,8.5962,0;5.7956,9.1397,0;3.3283,8.9543,0;3.0723,7.9877,0;-1.1275,3.3488,0;-2.2769,8.5879,0;-.2718,6.8617,0;-1.4123,9.0904,0;.5928,7.3642,0;2.1057,8.2437,0;5.02,8.5063,0;-1.1334,5.3592,0;0,2.0104,0;-.9098,8.2258,0;1.8592,10.0748,0;4.8383,6.7317,0;-2.0038,6.8566,0;.5877,9.0963,0;6.3835,7.6282,0;2.4349,2.1976,0;8.4691,12.4568,0;-3.5533,12.7738,0;1.3693,3.2524,0;3.883,2.5867,0;9.0128,11.0595,0;6.9882,12.6912,0;-4.302,11.4747,0;-2.0539,12.7814,0;1.7534,4.7071,0;4.2692,4.0409,0;8.0695,9.8873,0;6.0432,11.5205,0;-3.5469,10.1733,0;-1.2969,11.4812,0;3.8161,5.7218,0;2.1418,6.1652,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-2.1652,3.373,0;-2.4892,3.9286,0;.2308,3.9366,0;-.09,3.3791,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.4914,4.7597,0;-2.1737,5.3176,0;-.0929,5.3237,0;.2281,4.7677,0;6.8606,9.0425,0;7.1029,8.4196,0;5.441,9.4921,0;3.4563,9.4376,0;3.5557,7.8597,0;-1.4474,2.9645,0;-2.5281,9.0201,0;-2.0256,8.1556,0;-2.7091,8.3366,0;-.5231,7.294,0;-.0205,6.4294,0;-.98,9.3417,0;.844,6.932,0;-1.1585,7.7921,0;.3221,2.3928,0;

Duplicates DB16968_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16968_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16968_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16968_p7.sdf

Formula	C₄₂H₅₀N₅O₅
MW	704.89
InChIKey	FJUKOXWSIGULLE-KCSKUQAYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	102
Number_Heavy_Atoms	52
Number_Rings	7
Number_Bonds	108
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.18
logP	5.9424
PSA	103.7
MR	216.087
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.07238
PM7_Total_Energy_ev	-8234.80285
PM7_Electronic_Energy_ev	-106131.84754
PM7_Dipole_Debye	13.8019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.181
PM7_LUMO_Energy_ev	-2.487
PM7_COSMO_Area_square_ang	633.38
PM7_COSMO_Volue_cubic_ang	863.24
PM7_Electron_Affinity_ev	2.487
PM7_Ionization_Energy_ev	11.181
PM7_Energy_Gap_ev	8.694
PM7_Global_Hardness_ev	4.347
PM7_Global_Softness_ev	0.23004370830457788
PM7_Chemical_Potential_ev	-6.834
PM7_Electronigativity_ev	6.834
PM7_Back_Donation_Energy_ev	-1.08675
PM7_Electrophilicity_ev	5.371929606625259
OPENEYE_Name	(2~{R})-4-oxo-2-[(3~{S},4~{R})-2-oxo-3-[(4~{S})-2-oxo-4-phenyl-oxazolidin-3-yl]-4-[(~{E})-styryl]azetidin-1-yl]-~{N}-[(1~{R})-1-phenylethyl]-4-(4-piperidin-1-ium-1-yl-1-piperidyl)butanamide
SMILES	c1ccc(cc1)C=CC2C(C(=O)N2C(C(=O)NC(c3ccccc3)C)CC(=O)N4CCC(CC4)[NH+]5CCCCC5)N6C(=O)OCC6c7ccccc7
Canonical_SMILES	C[C@H](c1ccccc1)NC(=O)[C@H](N1C(=O)[C@H]([C@H]1/C=C/c1ccccc1)N1C(=O)OC[C@@H]1c1ccccc1)CC(=O)N1CC[C@H](CC1)[NH+]1CCCCC1
InChI	1/C42H49N5O5/c1-30(32-16-8-3-9-17-32)43-40(49)36(28-38(48)45-26-22-34(23-27-45)44-24-12-5-13-25-44)46-35(21-20-31-14-6-2-7-15-31)39(41(46)50)47-37(29-52-42(47)51)33-18-10-4-11-19-33/h2-4,6-11,14-21,30,34-37,39H,5,12-13,22-29H2,1H3,(H,43,49)/p+1/fC42H50N5O5/h43-44H/q+1
InChI_3D	1S/C42H49N5O5/c1-30(32-16-8-3-9-17-32)43-40(49)36(28-38(48)45-26-22-34(23-27-45)44-24-12-5-13-25-44)46-35(21-20-31-14-6-2-7-15-31)39(41(46)50)47-37(29-52-42(47)51)33-18-10-4-11-19-33/h2-4,6-11,14-21,30,34-37,39H,5,12-13,22-29H2,1H3,(H,43,49)/p+1/b21-20+/t30-,35-,36-,37-,39+/m1/s1
AuxInfo	1/1/N:39,1,3,2,25,4,5,8,9,6,7,26,27,10,11,14,15,12,13,21,22,28,29,30,31,32,33,40,34,41,16,18,17,38,37,42,35,23,36,24,19,20,47,46,45,43,44,50,51,48,49,52/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(22,23)(24,25)(26,27)/F:m/E:m/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;s16;w21;;;;s25;s25;;;s26;s27;s28;s29;;s17s34;s19;s22s36;s28s29;;s23;s18s39;s24s40;s19s37s42;s20s35s36;s23s32s33;s30s31s38;s24s41;d19;d20;d23;d24;s20s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s21;s22;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s39;s39;s40;s40;s41;s42;s47;s46;/rC:2.5629,2.6809,0;8.1554,12.0675,0;-3.3021,12.3415,0;1.8517,3.3839,0;3.5289,2.9398,0;8.5186,11.1358,0;7.1678,12.2246,0;-3.802,11.4754,0;-2.302,12.3473,0;2.109,4.3556,0;3.7862,3.9115,0;7.8878,10.3532,0;6.537,11.4419,0;-3.2969,10.6064,0;-1.7969,11.4783,0;3.0776,4.6243,0;6.8938,10.5023,0;-2.2918,10.6034,0;2.3617,9.2103,0;5.3806,7.5719,0;3.3335,5.591,0;2.6244,6.296,0;-1.1363,6.3591,0;.0902,8.2288,0;;-.8675,.4975,0;.8675,.4975,0;-1.9965,3.8437,0;-.2615,3.8488,0;-.8675,1.5027,0;.8675,1.5027,0;-1.9994,4.8489,0;-.2644,4.854,0;6.6351,8.5962,0;5.7956,9.1397,0;3.3283,8.9543,0;3.0723,7.9877,0;-1.1275,3.3488,0;-2.2769,8.5879,0;-.2718,6.8617,0;-1.4123,9.0904,0;.5928,7.3642,0;2.1057,8.2437,0;5.02,8.5063,0;-1.1334,5.3592,0;0,2.0104,0;-.9098,8.2258,0;1.8592,10.0748,0;4.8383,6.7317,0;-2.0038,6.8566,0;.5877,9.0963,0;6.3835,7.6282,0;2.4349,2.1976,0;8.4691,12.4568,0;-3.5533,12.7738,0;1.3693,3.2524,0;3.883,2.5867,0;9.0128,11.0595,0;6.9882,12.6912,0;-4.302,11.4747,0;-2.0539,12.7814,0;1.7534,4.7071,0;4.2692,4.0409,0;8.0695,9.8873,0;6.0432,11.5205,0;-3.5469,10.1733,0;-1.2969,11.4812,0;3.8161,5.7218,0;2.1418,6.1652,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-2.1652,3.373,0;-2.4892,3.9286,0;.2308,3.9366,0;-.09,3.3791,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.4914,4.7597,0;-2.1737,5.3176,0;-.0929,5.3237,0;.2281,4.7677,0;6.8606,9.0425,0;7.1029,8.4196,0;5.441,9.4921,0;3.4563,9.4376,0;3.5557,7.8597,0;-1.4474,2.9645,0;-2.5281,9.0201,0;-2.0256,8.1556,0;-2.7091,8.3366,0;-.5231,7.294,0;-.0205,6.4294,0;-.98,9.3417,0;.844,6.932,0;-1.1585,7.7921,0;.3221,2.3928,0;
Duplicates	DB16968_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16968_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16968_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16968_p7.sdf