CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16968_p0 (13252)

Formula C₄₂H₄₉N₅O₅

MW 703.88

InChIKey FJUKOXWSIGULLE-ZGQWZVPSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 101

Number_Heavy_Atoms 52

Number_Rings 7

Number_Bonds 107

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.18

logP 5.7282

PSA 102.5

MR 215.125

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.47215

PM7_Total_Energy_ev -8226.26426

PM7_Electronic_Energy_ev -102547.26297

PM7_Dipole_Debye 6.59039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.518

PM7_LUMO_Energy_ev -0.261

PM7_COSMO_Area_square_ang 641.15

PM7_COSMO_Volue_cubic_ang 906.21

PM7_Electron_Affinity_ev 0.261

PM7_Ionization_Energy_ev 8.518

PM7_Energy_Gap_ev 8.257

PM7_Global_Hardness_ev 4.1285

PM7_Global_Softness_ev 0.24221872350732712

PM7_Chemical_Potential_ev -4.3895

PM7_Electronigativity_ev 4.3895

PM7_Back_Donation_Energy_ev -1.032125

PM7_Electrophilicity_ev 2.3335000908320214

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-(1-piperidyl)-1-piperidyl]butanamide

SMILES c1ccc(cc1)C=CC2C(C(=O)N2C(C(=O)NC(c3ccccc3)C)CC(=O)N4CCC(CC4)N5CCCCC5)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)N1CCCCC1

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)/f/h43H

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)/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:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-3.2636,5.6082,0;-.8761,16.084,0;7.4247,9.2805,0;-2.2672,5.6935,0;-3.8403,6.4252,0;-1.7514,15.6003,0;-.0166,15.5728,0;6.6599,9.9247,0;7.2549,8.295,0;-1.8432,6.6049,0;-3.4164,7.3366,0;-1.7673,14.5953,0;-.0325,14.5678,0;5.7156,9.58,0;6.3106,7.9502,0;-2.4157,7.4311,0;-.908,14.0739,0;5.5362,8.591,0;1.0685,10.4976,0;-1.6198,10.8536,0;-1.994,8.3378,0;-.9979,8.4259,0;1.9328,6.0684,0;2.1863,8.29,0;;-.8675,.4975,0;.8675,.4975,0;-.3457,4.6988,0;.9845,3.5848,0;-.8675,1.5027,0;.8675,1.5027,0;.2997,5.4694,0;1.6299,4.3555,0;-1.9286,12.4435,0;-.9357,12.3241,0;.1619,10.9193,0;-.2598,10.0127,0;0,3.7604,0;3.5494,8.9303,0;1.5899,7.0077,0;3.8923,7.9909,0;1.247,7.9471,0;.6468,9.591,0;-.7448,11.3411,0;1.2908,5.3017,0;0,2.0104,0;2.953,7.648,0;2.0079,10.8405,0;-1.7406,9.8609,0;2.9178,5.8957,0;2.359,9.275,0;-2.3546,11.5385,0;-3.4744,5.1549,0;-.8682,16.584,0;7.8944,9.4519,0;-1.9806,5.2837,0;-4.3383,6.3804,0;-2.18,15.8578,0;.42,15.8166,0;6.747,10.4171,0;7.6387,7.9745,0;-1.3451,6.6475,0;-3.7048,7.7451,0;-2.2049,14.3535,0;.3972,14.3122,0;5.3333,9.9022,0;6.2257,7.4575,0;-2.2811,8.7471,0;-.7107,8.0166,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.778,4.4475,0;-.6678,5.0812,0;1.4175,3.3348,0;.813,3.1152,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.134,5.7182,0;.4684,5.9401,0;2.0636,4.6042,0;1.9509,3.9722,0;-1.8163,12.9307,0;-2.4011,12.607,0;-.4377,12.368,0;.3728,11.3727,0;-.7132,10.2236,0;-.4922,3.6726,0;4.0191,9.1017,0;3.0797,8.7588,0;3.3779,9.4,0;2.0596,7.1792,0;1.1202,6.8363,0;4.0638,7.5212,0;.7773,7.7756,0;2.8666,7.1555,0;

Duplicates DB16968_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16968_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16968_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16968_p0.sdf

Formula	C₄₂H₄₉N₅O₅
MW	703.88
InChIKey	FJUKOXWSIGULLE-ZGQWZVPSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	101
Number_Heavy_Atoms	52
Number_Rings	7
Number_Bonds	107
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.18
logP	5.7282
PSA	102.5
MR	215.125
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.47215
PM7_Total_Energy_ev	-8226.26426
PM7_Electronic_Energy_ev	-102547.26297
PM7_Dipole_Debye	6.59039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.518
PM7_LUMO_Energy_ev	-0.261
PM7_COSMO_Area_square_ang	641.15
PM7_COSMO_Volue_cubic_ang	906.21
PM7_Electron_Affinity_ev	0.261
PM7_Ionization_Energy_ev	8.518
PM7_Energy_Gap_ev	8.257
PM7_Global_Hardness_ev	4.1285
PM7_Global_Softness_ev	0.24221872350732712
PM7_Chemical_Potential_ev	-4.3895
PM7_Electronigativity_ev	4.3895
PM7_Back_Donation_Energy_ev	-1.032125
PM7_Electrophilicity_ev	2.3335000908320214
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-(1-piperidyl)-1-piperidyl]butanamide
SMILES	c1ccc(cc1)C=CC2C(C(=O)N2C(C(=O)NC(c3ccccc3)C)CC(=O)N4CCC(CC4)N5CCCCC5)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)N1CCCCC1
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)/f/h43H
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)/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:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-3.2636,5.6082,0;-.8761,16.084,0;7.4247,9.2805,0;-2.2672,5.6935,0;-3.8403,6.4252,0;-1.7514,15.6003,0;-.0166,15.5728,0;6.6599,9.9247,0;7.2549,8.295,0;-1.8432,6.6049,0;-3.4164,7.3366,0;-1.7673,14.5953,0;-.0325,14.5678,0;5.7156,9.58,0;6.3106,7.9502,0;-2.4157,7.4311,0;-.908,14.0739,0;5.5362,8.591,0;1.0685,10.4976,0;-1.6198,10.8536,0;-1.994,8.3378,0;-.9979,8.4259,0;1.9328,6.0684,0;2.1863,8.29,0;;-.8675,.4975,0;.8675,.4975,0;-.3457,4.6988,0;.9845,3.5848,0;-.8675,1.5027,0;.8675,1.5027,0;.2997,5.4694,0;1.6299,4.3555,0;-1.9286,12.4435,0;-.9357,12.3241,0;.1619,10.9193,0;-.2598,10.0127,0;0,3.7604,0;3.5494,8.9303,0;1.5899,7.0077,0;3.8923,7.9909,0;1.247,7.9471,0;.6468,9.591,0;-.7448,11.3411,0;1.2908,5.3017,0;0,2.0104,0;2.953,7.648,0;2.0079,10.8405,0;-1.7406,9.8609,0;2.9178,5.8957,0;2.359,9.275,0;-2.3546,11.5385,0;-3.4744,5.1549,0;-.8682,16.584,0;7.8944,9.4519,0;-1.9806,5.2837,0;-4.3383,6.3804,0;-2.18,15.8578,0;.42,15.8166,0;6.747,10.4171,0;7.6387,7.9745,0;-1.3451,6.6475,0;-3.7048,7.7451,0;-2.2049,14.3535,0;.3972,14.3122,0;5.3333,9.9022,0;6.2257,7.4575,0;-2.2811,8.7471,0;-.7107,8.0166,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.778,4.4475,0;-.6678,5.0812,0;1.4175,3.3348,0;.813,3.1152,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.134,5.7182,0;.4684,5.9401,0;2.0636,4.6042,0;1.9509,3.9722,0;-1.8163,12.9307,0;-2.4011,12.607,0;-.4377,12.368,0;.3728,11.3727,0;-.7132,10.2236,0;-.4922,3.6726,0;4.0191,9.1017,0;3.0797,8.7588,0;3.3779,9.4,0;2.0596,7.1792,0;1.1202,6.8363,0;4.0638,7.5212,0;.7773,7.7756,0;2.8666,7.1555,0;
Duplicates	DB16968_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16968_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16968_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16968_p0.sdf