CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111362_p0 (12368)

Formula C₃₈H₅₄N₈O₁₀

MW 782.89

InChIKey UKTXARYBLGVWHZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 56

Number_Rings 5

Number_Bonds 114

Rotat_Bonds 22

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 18

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 18

Lipinski_Violations 2

XLogP3 0

XLogP -4.92

logP -1.5868

PSA 198.52

MR 231.079

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -322.16552

PM7_Total_Energy_ev -9838.44082

PM7_Electronic_Energy_ev -96006.35461

PM7_Dipole_Debye 4.92825

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.683

PM7_LUMO_Energy_ev -0.337

PM7_COSMO_Area_square_ang 808.79

PM7_COSMO_Volue_cubic_ang 938.36

PM7_Electron_Affinity_ev 0.337

PM7_Ionization_Energy_ev 8.683

PM7_Energy_Gap_ev 8.346

PM7_Global_Hardness_ev 4.173

PM7_Global_Softness_ev 0.23963575365444525

PM7_Chemical_Potential_ev -4.51

PM7_Electronigativity_ev 4.51

PM7_Back_Donation_Energy_ev -1.04325

PM7_Electrophilicity_ev 2.437107596453391

OPENEYE_Name 1-[4-[2-[4-[2-[4-(2,6-dioxo-6-piperazin-1-yl-hexanoyl)piperazin-1-yl]-2-oxo-ethoxy]phenoxy]acetyl]piperazin-1-yl]-6-piperazin-1-yl-hexane-1,2,6-trione

SMILES c1cc(ccc1OCC(=O)N2CCN(CC2)C(=O)C(=O)CCCC(=O)N3CCNCC3)OCC(=O)N4CCN(CC4)C(=O)C(=O)CCCC(=O)N5CCNCC5

Canonical_SMILES O=C(N1CCN(CC1)C(=O)C(=O)CCCC(=O)N1CCNCC1)COc1ccc(cc1)OCC(=O)N1CCN(CC1)C(=O)C(=O)CCCC(=O)N1CCNCC1

InChI 1/C38H54N8O10/c47-31(3-1-5-33(49)41-15-11-39-12-16-41)37(53)45-23-19-43(20-24-45)35(51)27-55-29-7-9-30(10-8-29)56-28-36(52)44-21-25-46(26-22-44)38(54)32(48)4-2-6-34(50)42-17-13-40-14-18-42/h7-10,39-40H,1-6,11-28H2

InChI_3D 1S/C38H54N8O10/c47-31(3-1-5-33(49)41-15-11-39-12-16-41)37(53)45-23-19-43(20-24-45)35(51)27-55-29-7-9-30(10-8-29)56-28-36(52)44-21-25-46(26-22-44)38(54)32(48)4-2-6-34(50)42-17-13-40-14-18-42/h7-10,39-40H,1-6,11-28H2

AuxInfo 1/0/N:37,38,31,32,33,34,1,3,2,4,15,16,17,18,23,24,25,26,27,28,29,30,19,20,21,22,35,36,5,6,7,8,11,12,13,14,9,10,39,40,43,44,45,46,41,42,47,48,51,52,53,54,49,50,55,56/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22)(23,24,25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)(55,56)/rA:110nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s7;s8;;;;;;;;;;;;;s15;s16;s17;s18;s19;s20;s21;s22;s7;s8;s11;s12;s13;s14;s31s33;s32s34;s15s16;s17s18;s9s19s20;s10s21s22;s11s23s24;s12s25s26;s13s27s28;s14s29s30;d7;d8;d9;d10;d11;d12;d13;d14;s5s35;s6s36;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;/rC:11.27,3.5202,0;11.27,2.515,0;9.535,3.5202,0;9.535,2.515,0;10.4025,4.0177,0;10.4025,2.0073,0;4.3315,4.5126,0;16.4735,1.5124,0;5.1975,4.0126,0;15.6075,2.0124,0;.8674,2.5126,0;19.9376,3.5124,0;8.6705,6.0177,0;12.1346,.0073,0;;1.7348,0,0;20.805,6.025,0;19.0702,6.025,0;6.0608,5.5126,0;6.9282,4.0102,0;14.7442,.5124,0;13.8768,2.0148,0;0,1.0051,0;1.7348,1.0051,0;20.805,5.0199,0;19.0702,5.0199,0;6.9312,6.0151,0;7.7986,4.5128,0;13.8738,.0099,0;13.0064,1.5122,0;3.4655,4.0126,0;17.3396,2.0124,0;1.7334,3.0126,0;19.0716,3.0124,0;9.5365,5.5177,0;11.2685,.5073,0;2.5995,3.5126,0;18.2056,2.5124,0;.8674,-.4976,0;19.9376,6.5226,0;6.0636,4.5126,0;14.7415,1.5124,0;.8674,1.5126,0;19.9376,4.5124,0;7.8044,5.5177,0;13.0006,.5073,0;4.3315,5.5126,0;16.4735,.5124,0;5.1975,3.0126,0;15.6075,3.0124,0;.0014,3.0126,0;20.8037,3.0124,0;8.6705,7.0177,0;12.1346,-.9927,0;10.4025,5.0177,0;10.4025,1.0073,0;11.7027,3.7708,0;11.7038,2.2663,0;9.1024,3.7708,0;9.1013,2.2663,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;20.9752,6.4952,0;21.2975,5.9386,0;18.5777,5.9386,0;18.9001,6.4952,0;5.5685,5.4249,0;5.8893,5.9823,0;7.2492,3.6269,0;6.6061,3.6278,0;15.2365,.6001,0;14.9157,.0427,0;13.5558,2.3981,0;14.1989,2.3972,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;21.2973,5.1077,0;20.9778,4.5507,0;18.8974,4.5507,0;18.578,5.1077,0;6.6091,6.3975,0;7.2511,6.3994,0;8.2914,4.5977,0;7.9687,4.0426,0;14.1959,-.3725,0;13.5539,-.3744,0;12.5137,1.4273,0;12.8363,1.9824,0;3.7155,3.5796,0;3.2155,4.4456,0;17.0896,2.4454,0;17.5896,1.5794,0;1.4834,3.4456,0;1.9834,2.5796,0;19.3216,2.5794,0;18.8216,3.4454,0;9.7865,5.9507,0;9.2865,5.0847,0;11.0185,.0743,0;11.5185,.9403,0;2.8495,3.0796,0;2.3495,3.9456,0;17.9556,2.9454,0;18.4556,2.0794,0;.8674,-.9976,0;19.9376,7.0226,0;

Duplicates CHEMBL111362_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111362_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111362_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111362_p0.sdf

Formula	C₃₈H₅₄N₈O₁₀
MW	782.89
InChIKey	UKTXARYBLGVWHZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	56
Number_Rings	5
Number_Bonds	114
Rotat_Bonds	22
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	18
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	18
Lipinski_Violations	2
XLogP3	0
XLogP	-4.92
logP	-1.5868
PSA	198.52
MR	231.079
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-322.16552
PM7_Total_Energy_ev	-9838.44082
PM7_Electronic_Energy_ev	-96006.35461
PM7_Dipole_Debye	4.92825
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.683
PM7_LUMO_Energy_ev	-0.337
PM7_COSMO_Area_square_ang	808.79
PM7_COSMO_Volue_cubic_ang	938.36
PM7_Electron_Affinity_ev	0.337
PM7_Ionization_Energy_ev	8.683
PM7_Energy_Gap_ev	8.346
PM7_Global_Hardness_ev	4.173
PM7_Global_Softness_ev	0.23963575365444525
PM7_Chemical_Potential_ev	-4.51
PM7_Electronigativity_ev	4.51
PM7_Back_Donation_Energy_ev	-1.04325
PM7_Electrophilicity_ev	2.437107596453391
OPENEYE_Name	1-[4-[2-[4-[2-[4-(2,6-dioxo-6-piperazin-1-yl-hexanoyl)piperazin-1-yl]-2-oxo-ethoxy]phenoxy]acetyl]piperazin-1-yl]-6-piperazin-1-yl-hexane-1,2,6-trione
SMILES	c1cc(ccc1OCC(=O)N2CCN(CC2)C(=O)C(=O)CCCC(=O)N3CCNCC3)OCC(=O)N4CCN(CC4)C(=O)C(=O)CCCC(=O)N5CCNCC5
Canonical_SMILES	O=C(N1CCN(CC1)C(=O)C(=O)CCCC(=O)N1CCNCC1)COc1ccc(cc1)OCC(=O)N1CCN(CC1)C(=O)C(=O)CCCC(=O)N1CCNCC1
InChI	1/C38H54N8O10/c47-31(3-1-5-33(49)41-15-11-39-12-16-41)37(53)45-23-19-43(20-24-45)35(51)27-55-29-7-9-30(10-8-29)56-28-36(52)44-21-25-46(26-22-44)38(54)32(48)4-2-6-34(50)42-17-13-40-14-18-42/h7-10,39-40H,1-6,11-28H2
InChI_3D	1S/C38H54N8O10/c47-31(3-1-5-33(49)41-15-11-39-12-16-41)37(53)45-23-19-43(20-24-45)35(51)27-55-29-7-9-30(10-8-29)56-28-36(52)44-21-25-46(26-22-44)38(54)32(48)4-2-6-34(50)42-17-13-40-14-18-42/h7-10,39-40H,1-6,11-28H2
AuxInfo	1/0/N:37,38,31,32,33,34,1,3,2,4,15,16,17,18,23,24,25,26,27,28,29,30,19,20,21,22,35,36,5,6,7,8,11,12,13,14,9,10,39,40,43,44,45,46,41,42,47,48,51,52,53,54,49,50,55,56/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22)(23,24,25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)(55,56)/rA:110nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s7;s8;;;;;;;;;;;;;s15;s16;s17;s18;s19;s20;s21;s22;s7;s8;s11;s12;s13;s14;s31s33;s32s34;s15s16;s17s18;s9s19s20;s10s21s22;s11s23s24;s12s25s26;s13s27s28;s14s29s30;d7;d8;d9;d10;d11;d12;d13;d14;s5s35;s6s36;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;/rC:11.27,3.5202,0;11.27,2.515,0;9.535,3.5202,0;9.535,2.515,0;10.4025,4.0177,0;10.4025,2.0073,0;4.3315,4.5126,0;16.4735,1.5124,0;5.1975,4.0126,0;15.6075,2.0124,0;.8674,2.5126,0;19.9376,3.5124,0;8.6705,6.0177,0;12.1346,.0073,0;;1.7348,0,0;20.805,6.025,0;19.0702,6.025,0;6.0608,5.5126,0;6.9282,4.0102,0;14.7442,.5124,0;13.8768,2.0148,0;0,1.0051,0;1.7348,1.0051,0;20.805,5.0199,0;19.0702,5.0199,0;6.9312,6.0151,0;7.7986,4.5128,0;13.8738,.0099,0;13.0064,1.5122,0;3.4655,4.0126,0;17.3396,2.0124,0;1.7334,3.0126,0;19.0716,3.0124,0;9.5365,5.5177,0;11.2685,.5073,0;2.5995,3.5126,0;18.2056,2.5124,0;.8674,-.4976,0;19.9376,6.5226,0;6.0636,4.5126,0;14.7415,1.5124,0;.8674,1.5126,0;19.9376,4.5124,0;7.8044,5.5177,0;13.0006,.5073,0;4.3315,5.5126,0;16.4735,.5124,0;5.1975,3.0126,0;15.6075,3.0124,0;.0014,3.0126,0;20.8037,3.0124,0;8.6705,7.0177,0;12.1346,-.9927,0;10.4025,5.0177,0;10.4025,1.0073,0;11.7027,3.7708,0;11.7038,2.2663,0;9.1024,3.7708,0;9.1013,2.2663,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;20.9752,6.4952,0;21.2975,5.9386,0;18.5777,5.9386,0;18.9001,6.4952,0;5.5685,5.4249,0;5.8893,5.9823,0;7.2492,3.6269,0;6.6061,3.6278,0;15.2365,.6001,0;14.9157,.0427,0;13.5558,2.3981,0;14.1989,2.3972,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;21.2973,5.1077,0;20.9778,4.5507,0;18.8974,4.5507,0;18.578,5.1077,0;6.6091,6.3975,0;7.2511,6.3994,0;8.2914,4.5977,0;7.9687,4.0426,0;14.1959,-.3725,0;13.5539,-.3744,0;12.5137,1.4273,0;12.8363,1.9824,0;3.7155,3.5796,0;3.2155,4.4456,0;17.0896,2.4454,0;17.5896,1.5794,0;1.4834,3.4456,0;1.9834,2.5796,0;19.3216,2.5794,0;18.8216,3.4454,0;9.7865,5.9507,0;9.2865,5.0847,0;11.0185,.0743,0;11.5185,.9403,0;2.8495,3.0796,0;2.3495,3.9456,0;17.9556,2.9454,0;18.4556,2.0794,0;.8674,-.9976,0;19.9376,7.0226,0;
Duplicates	CHEMBL111362_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111362_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111362_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111362_p0.sdf