CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111362_p7 (12369)

Formula C₃₈H₅₆N₈O₁₀

MW 784.91

InChIKey UKTXARYBLGVWHZ-PSSPJIKFNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 112

Number_Heavy_Atoms 56

Number_Rings 5

Number_Bonds 116

Rotat_Bonds 22

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 18

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 18

Lipinski_Violations 2

XLogP3 0

XLogP -4.92

logP -1.1584

PSA 207.68

MR 233.005

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.77119

PM7_Total_Energy_ev -9851.71508

PM7_Electronic_Energy_ev -96805.10215

PM7_Dipole_Debye 4.90142

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.334

PM7_LUMO_Energy_ev -4.717

PM7_COSMO_Area_square_ang 812.26

PM7_COSMO_Volue_cubic_ang 947.28

PM7_Electron_Affinity_ev 4.717

PM7_Ionization_Energy_ev 10.334

PM7_Energy_Gap_ev 5.617

PM7_Global_Hardness_ev 2.8085

PM7_Global_Softness_ev 0.35606195478013175

PM7_Chemical_Potential_ev -7.5255

PM7_Electronigativity_ev 7.5255

PM7_Back_Donation_Energy_ev -0.702125

PM7_Electrophilicity_ev 10.082455091685953

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

SMILES c1cc(ccc1OCC(=O)N2CCN(CC2)C(=O)C(=O)CCCC(=O)N3CC[NH2+]CC3)OCC(=O)N4CCN(CC4)C(=O)C(=O)CCCC(=O)N5CC[NH2+]CC5

Canonical_SMILES O=C(N1CCN(CC1)C(=O)C(=O)CCCC(=O)N1CC[NH2+]CC1)COc1ccc(cc1)OCC(=O)N1CCN(CC1)C(=O)C(=O)CCCC(=O)N1CC[NH2+]CC1

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/p+2/fC38H56N8O10/h39-40H/q+2

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/p+2

AuxInfo 1/1/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)/F:m/E:m/rA:112nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;s40;/rC:-9.5352,-3.5103,0;-9.5352,-2.5051,0;-7.8002,-3.5103,0;-7.8002,-2.5051,0;-8.6677,-4.0078,0;-8.6677,-1.9974,0;-2.5967,-4.5027,0;-14.7387,-1.5025,0;-3.4627,-4.0027,0;-13.8727,-2.0025,0;.8674,-2.5027,0;-18.2028,-3.5025,0;-6.9357,-6.0078,0;-10.3998,.0026,0;;1.7348,0,0;-17.3354,-6.0052,0;-19.0702,-6.0052,0;-4.326,-5.5027,0;-5.1934,-4.0003,0;-13.0094,-.5025,0;-12.142,-2.0049,0;0,-1.0051,0;1.7348,-1.0051,0;-17.3354,-5.0001,0;-19.0702,-5.0001,0;-5.1964,-6.0052,0;-6.0638,-4.5029,0;-12.139,0,0;-11.2716,-1.5023,0;-1.7307,-4.0027,0;-15.6048,-2.0025,0;.0014,-3.0027,0;-17.3368,-3.0025,0;-7.8017,-5.5078,0;-9.5337,-.4974,0;-.8647,-3.5027,0;-16.4708,-2.5025,0;.8674,.5075,0;-18.2028,-6.5127,0;-4.3288,-4.5027,0;-13.0067,-1.5025,0;.8674,-1.5027,0;-18.2028,-4.5025,0;-6.0696,-5.5078,0;-11.2658,-.4974,0;-2.5967,-5.5027,0;-14.7387,-.5025,0;-3.4627,-3.0027,0;-13.8727,-3.0025,0;1.7334,-3.0027,0;-19.0689,-3.0025,0;-6.9357,-7.0078,0;-10.3998,1.0026,0;-8.6677,-5.0078,0;-8.6677,-.9974,0;-9.9679,-3.7609,0;-9.969,-2.2564,0;-7.3676,-3.7609,0;-7.3665,-2.2564,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-16.8432,-5.9174,0;-17.1626,-6.4744,0;-19.243,-6.4744,0;-19.5625,-5.9174,0;-3.8337,-5.415,0;-4.1545,-5.9724,0;-5.5144,-3.617,0;-4.8713,-3.6179,0;-13.5017,-.5902,0;-13.1809,-.0328,0;-11.821,-2.3882,0;-12.4641,-2.3873,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;-17.1653,-4.5299,0;-16.8429,-5.0865,0;-19.5627,-5.0865,0;-19.2404,-4.5299,0;-4.8743,-6.3876,0;-5.5163,-6.3895,0;-6.5566,-4.5878,0;-6.2339,-4.0327,0;-12.4611,.3824,0;-11.8191,.3843,0;-10.7789,-1.4174,0;-11.1015,-1.9725,0;-1.9807,-3.5697,0;-1.4807,-4.4357,0;-15.3548,-2.4355,0;-15.8548,-1.5695,0;.2514,-3.4357,0;-.2486,-2.5697,0;-17.5868,-2.5695,0;-17.0868,-3.4355,0;-8.0517,-5.9408,0;-7.5517,-5.0748,0;-9.2837,-.0644,0;-9.7837,-.9304,0;-1.1147,-3.0697,0;-.6147,-3.9357,0;-16.2208,-2.9355,0;-16.7208,-2.0695,0;.5453,.8899,0;-17.8807,-6.8951,0;1.1895,.8899,0;-18.525,-6.8951,0;

Duplicates CHEMBL111362_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111362_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111362_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111362_p7.sdf

Formula	C₃₈H₅₆N₈O₁₀
MW	784.91
InChIKey	UKTXARYBLGVWHZ-PSSPJIKFNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	112
Number_Heavy_Atoms	56
Number_Rings	5
Number_Bonds	116
Rotat_Bonds	22
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	18
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	18
Lipinski_Violations	2
XLogP3	0
XLogP	-4.92
logP	-1.1584
PSA	207.68
MR	233.005
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.77119
PM7_Total_Energy_ev	-9851.71508
PM7_Electronic_Energy_ev	-96805.10215
PM7_Dipole_Debye	4.90142
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.334
PM7_LUMO_Energy_ev	-4.717
PM7_COSMO_Area_square_ang	812.26
PM7_COSMO_Volue_cubic_ang	947.28
PM7_Electron_Affinity_ev	4.717
PM7_Ionization_Energy_ev	10.334
PM7_Energy_Gap_ev	5.617
PM7_Global_Hardness_ev	2.8085
PM7_Global_Softness_ev	0.35606195478013175
PM7_Chemical_Potential_ev	-7.5255
PM7_Electronigativity_ev	7.5255
PM7_Back_Donation_Energy_ev	-0.702125
PM7_Electrophilicity_ev	10.082455091685953
OPENEYE_Name	1-[4-[2-[4-[2-[4-(2,6-dioxo-6-piperazin-4-ium-1-yl-hexanoyl)piperazin-1-yl]-2-oxo-ethoxy]phenoxy]acetyl]piperazin-1-yl]-6-piperazin-4-ium-1-yl-hexane-1,2,6-trione
SMILES	c1cc(ccc1OCC(=O)N2CCN(CC2)C(=O)C(=O)CCCC(=O)N3CC[NH2+]CC3)OCC(=O)N4CCN(CC4)C(=O)C(=O)CCCC(=O)N5CC[NH2+]CC5
Canonical_SMILES	O=C(N1CCN(CC1)C(=O)C(=O)CCCC(=O)N1CC[NH2+]CC1)COc1ccc(cc1)OCC(=O)N1CCN(CC1)C(=O)C(=O)CCCC(=O)N1CC[NH2+]CC1
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/p+2/fC38H56N8O10/h39-40H/q+2
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/p+2
AuxInfo	1/1/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)/F:m/E:m/rA:112nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;s40;/rC:-9.5352,-3.5103,0;-9.5352,-2.5051,0;-7.8002,-3.5103,0;-7.8002,-2.5051,0;-8.6677,-4.0078,0;-8.6677,-1.9974,0;-2.5967,-4.5027,0;-14.7387,-1.5025,0;-3.4627,-4.0027,0;-13.8727,-2.0025,0;.8674,-2.5027,0;-18.2028,-3.5025,0;-6.9357,-6.0078,0;-10.3998,.0026,0;;1.7348,0,0;-17.3354,-6.0052,0;-19.0702,-6.0052,0;-4.326,-5.5027,0;-5.1934,-4.0003,0;-13.0094,-.5025,0;-12.142,-2.0049,0;0,-1.0051,0;1.7348,-1.0051,0;-17.3354,-5.0001,0;-19.0702,-5.0001,0;-5.1964,-6.0052,0;-6.0638,-4.5029,0;-12.139,0,0;-11.2716,-1.5023,0;-1.7307,-4.0027,0;-15.6048,-2.0025,0;.0014,-3.0027,0;-17.3368,-3.0025,0;-7.8017,-5.5078,0;-9.5337,-.4974,0;-.8647,-3.5027,0;-16.4708,-2.5025,0;.8674,.5075,0;-18.2028,-6.5127,0;-4.3288,-4.5027,0;-13.0067,-1.5025,0;.8674,-1.5027,0;-18.2028,-4.5025,0;-6.0696,-5.5078,0;-11.2658,-.4974,0;-2.5967,-5.5027,0;-14.7387,-.5025,0;-3.4627,-3.0027,0;-13.8727,-3.0025,0;1.7334,-3.0027,0;-19.0689,-3.0025,0;-6.9357,-7.0078,0;-10.3998,1.0026,0;-8.6677,-5.0078,0;-8.6677,-.9974,0;-9.9679,-3.7609,0;-9.969,-2.2564,0;-7.3676,-3.7609,0;-7.3665,-2.2564,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-16.8432,-5.9174,0;-17.1626,-6.4744,0;-19.243,-6.4744,0;-19.5625,-5.9174,0;-3.8337,-5.415,0;-4.1545,-5.9724,0;-5.5144,-3.617,0;-4.8713,-3.6179,0;-13.5017,-.5902,0;-13.1809,-.0328,0;-11.821,-2.3882,0;-12.4641,-2.3873,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;-17.1653,-4.5299,0;-16.8429,-5.0865,0;-19.5627,-5.0865,0;-19.2404,-4.5299,0;-4.8743,-6.3876,0;-5.5163,-6.3895,0;-6.5566,-4.5878,0;-6.2339,-4.0327,0;-12.4611,.3824,0;-11.8191,.3843,0;-10.7789,-1.4174,0;-11.1015,-1.9725,0;-1.9807,-3.5697,0;-1.4807,-4.4357,0;-15.3548,-2.4355,0;-15.8548,-1.5695,0;.2514,-3.4357,0;-.2486,-2.5697,0;-17.5868,-2.5695,0;-17.0868,-3.4355,0;-8.0517,-5.9408,0;-7.5517,-5.0748,0;-9.2837,-.0644,0;-9.7837,-.9304,0;-1.1147,-3.0697,0;-.6147,-3.9357,0;-16.2208,-2.9355,0;-16.7208,-2.0695,0;.5453,.8899,0;-17.8807,-6.8951,0;1.1895,.8899,0;-18.525,-6.8951,0;
Duplicates	CHEMBL111362_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111362_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111362_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111362_p7.sdf