CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112049_s0_p0 (13172)

Formula C₃₆H₄₂N₈O₆

MW 682.78

InChIKey VYZARPYDAFKXDL-PVQNSMEGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 50

Number_Rings 6

Number_Bonds 97

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 14

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -0.52

logP 4.7084

PSA 207.26

MR 203.945

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.76762

PM7_Total_Energy_ev -8248.30648

PM7_Electronic_Energy_ev -78930.39753

PM7_Dipole_Debye 3.7805

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.27

PM7_LUMO_Energy_ev -1.302

PM7_COSMO_Area_square_ang 705.51

PM7_COSMO_Volue_cubic_ang 811.14

PM7_Electron_Affinity_ev 1.302

PM7_Ionization_Energy_ev 9.27

PM7_Energy_Gap_ev 7.968

PM7_Global_Hardness_ev 3.984

PM7_Global_Softness_ev 0.25100401606425704

PM7_Chemical_Potential_ev -5.286

PM7_Electronigativity_ev 5.286

PM7_Back_Donation_Energy_ev -0.996

PM7_Electrophilicity_ev 3.5067515060240964

OPENEYE_Name 2-[4-[8-[4-(5-carbamimidoylbenzofuran-2-carbonyl)piperazin-1-yl]-8-oxo-octanoyl]piperazine-1-carbonyl]benzofuran-5-carboxamidine

SMILES c1cc2c(cc1C(=N)N)cc(o2)C(=O)N3CCN(CC3)C(=O)CCCCCCC(=O)N4CCN(CC4)C(=O)c5cc6cc(ccc6o5)C(=N)N

Canonical_SMILES O=C(N1CCN(CC1)C(=O)c1cc2c(o1)ccc(c2)C(=N)N)CCCCCCC(=O)N1CCN(CC1)C(=O)c1cc2c(o1)ccc(c2)C(=N)N

InChI 1/C36H42N8O6/c37-33(38)23-7-9-27-25(19-23)21-29(49-27)35(47)43-15-11-41(12-16-43)31(45)5-3-1-2-4-6-32(46)42-13-17-44(18-14-42)36(48)30-22-26-20-24(34(39)40)8-10-28(26)50-30/h7-10,19-22H,1-6,11-18H2,(H3,37,38)(H3,39,40)/f/h37,39H,38,40H2

InChI_3D 1S/C36H42N8O6/c37-33(38)23-7-9-27-25(19-23)21-29(49-27)35(47)43-15-11-41(12-16-43)31(45)5-3-1-2-4-6-32(46)42-13-17-44(18-14-42)36(48)30-22-26-20-24(34(39)40)8-10-28(26)50-30/h7-10,19-22H,1-6,11-18H2,(H3,37,38)(H3,39,40)

AuxInfo 1/1/N:35,36,33,34,31,32,1,2,3,4,27,28,29,30,23,24,25,26,5,6,7,8,11,12,9,10,13,14,15,16,21,22,17,18,19,20,37,43,38,44,41,42,39,40,47,48,45,46,49,50/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)/gE:(1,2)/F:m/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)(37,39)(38,40)(41,42)(43,44)(45,46)(47,48)(49,50)/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s5s7;s6s8;s1d5;s2d6;s3d9;s4d10;d7;d8;s11;s12;s15;s16;;;;;;;s23;s24;s25;s26;s21;s22;s31;s32;s33;s34s35;w17;w18;s19s23s24;s20s25s26;s21s27s28;s22s29s30;s17;s18;d19;d20;d21;d22;s13s15;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;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;s38;s43;s43;s44;s44;/rC:4.8308,-3.2043,0;10.893,11.7295,0;4.3331,-2.3304,0;10.3952,10.8556,0;3.3274,-4.0725,0;9.3896,12.5977,0;1.8388,-2.9992,0;7.9009,11.5244,0;2.8239,-3.2085,0;8.8861,11.7337,0;4.328,-4.0754,0;10.3902,12.6006,0;3.3274,-2.3364,0;9.3895,10.8616,0;1.7334,-1.9976,0;7.7956,10.5228,0;4.8268,-4.9421,0;10.889,13.4673,0;.8674,-1.4976,0;6.9296,10.0228,0;.8674,2.5126,0;6.9296,6.0126,0;;1.7348,0,0;7.797,8.5252,0;6.0622,8.5252,0;0,1.0051,0;1.7348,1.0051,0;7.797,7.5201,0;6.0622,7.5201,0;1.7334,3.0126,0;6.0636,5.5126,0;2.5995,3.5126,0;5.1975,5.0126,0;3.4655,4.0126,0;4.3315,4.5126,0;5.8268,-4.9435,0;11.889,13.4687,0;.8674,-.4976,0;6.9296,9.0228,0;.8674,1.5126,0;6.9296,7.0126,0;4.3256,-5.8074,0;10.3878,14.3326,0;.0014,-1.9976,0;6.0636,10.5228,0;.0014,3.0126,0;7.7956,5.5126,0;2.6534,-1.5881,0;8.7156,10.1133,0;5.3308,-3.2057,0;11.393,11.7309,0;4.583,-1.8973,0;10.6452,10.4225,0;3.0776,-4.5057,0;9.1398,13.0309,0;1.4672,-3.3338,0;7.5294,11.859,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;7.9671,8.9954,0;8.2895,8.4388,0;5.5697,8.4388,0;5.892,8.9954,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;8.2892,7.6079,0;7.9698,7.0509,0;5.8894,7.0509,0;5.5699,7.6079,0;1.4834,3.4456,0;1.9834,2.5796,0;6.3136,5.0796,0;5.8136,5.9456,0;2.3495,3.9456,0;2.8495,3.0796,0;5.4475,4.5796,0;4.9475,5.4456,0;3.2155,4.4456,0;3.7155,3.5796,0;4.5815,4.0796,0;4.0815,4.9456,0;6.0762,-5.3768,0;12.1384,13.902,0;3.8256,-5.8067,0;4.575,-6.2408,0;9.8878,14.3319,0;10.6372,14.766,0;

Duplicates CHEMBL112049_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112049_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112049_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112049_s0_p0.sdf

Formula	C₃₆H₄₂N₈O₆
MW	682.78
InChIKey	VYZARPYDAFKXDL-PVQNSMEGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	50
Number_Rings	6
Number_Bonds	97
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	14
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-0.52
logP	4.7084
PSA	207.26
MR	203.945
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.76762
PM7_Total_Energy_ev	-8248.30648
PM7_Electronic_Energy_ev	-78930.39753
PM7_Dipole_Debye	3.7805
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.27
PM7_LUMO_Energy_ev	-1.302
PM7_COSMO_Area_square_ang	705.51
PM7_COSMO_Volue_cubic_ang	811.14
PM7_Electron_Affinity_ev	1.302
PM7_Ionization_Energy_ev	9.27
PM7_Energy_Gap_ev	7.968
PM7_Global_Hardness_ev	3.984
PM7_Global_Softness_ev	0.25100401606425704
PM7_Chemical_Potential_ev	-5.286
PM7_Electronigativity_ev	5.286
PM7_Back_Donation_Energy_ev	-0.996
PM7_Electrophilicity_ev	3.5067515060240964
OPENEYE_Name	2-[4-[8-[4-(5-carbamimidoylbenzofuran-2-carbonyl)piperazin-1-yl]-8-oxo-octanoyl]piperazine-1-carbonyl]benzofuran-5-carboxamidine
SMILES	c1cc2c(cc1C(=N)N)cc(o2)C(=O)N3CCN(CC3)C(=O)CCCCCCC(=O)N4CCN(CC4)C(=O)c5cc6cc(ccc6o5)C(=N)N
Canonical_SMILES	O=C(N1CCN(CC1)C(=O)c1cc2c(o1)ccc(c2)C(=N)N)CCCCCCC(=O)N1CCN(CC1)C(=O)c1cc2c(o1)ccc(c2)C(=N)N
InChI	1/C36H42N8O6/c37-33(38)23-7-9-27-25(19-23)21-29(49-27)35(47)43-15-11-41(12-16-43)31(45)5-3-1-2-4-6-32(46)42-13-17-44(18-14-42)36(48)30-22-26-20-24(34(39)40)8-10-28(26)50-30/h7-10,19-22H,1-6,11-18H2,(H3,37,38)(H3,39,40)/f/h37,39H,38,40H2
InChI_3D	1S/C36H42N8O6/c37-33(38)23-7-9-27-25(19-23)21-29(49-27)35(47)43-15-11-41(12-16-43)31(45)5-3-1-2-4-6-32(46)42-13-17-44(18-14-42)36(48)30-22-26-20-24(34(39)40)8-10-28(26)50-30/h7-10,19-22H,1-6,11-18H2,(H3,37,38)(H3,39,40)
AuxInfo	1/1/N:35,36,33,34,31,32,1,2,3,4,27,28,29,30,23,24,25,26,5,6,7,8,11,12,9,10,13,14,15,16,21,22,17,18,19,20,37,43,38,44,41,42,39,40,47,48,45,46,49,50/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)/gE:(1,2)/F:m/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)(37,39)(38,40)(41,42)(43,44)(45,46)(47,48)(49,50)/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s5s7;s6s8;s1d5;s2d6;s3d9;s4d10;d7;d8;s11;s12;s15;s16;;;;;;;s23;s24;s25;s26;s21;s22;s31;s32;s33;s34s35;w17;w18;s19s23s24;s20s25s26;s21s27s28;s22s29s30;s17;s18;d19;d20;d21;d22;s13s15;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;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;s38;s43;s43;s44;s44;/rC:4.8308,-3.2043,0;10.893,11.7295,0;4.3331,-2.3304,0;10.3952,10.8556,0;3.3274,-4.0725,0;9.3896,12.5977,0;1.8388,-2.9992,0;7.9009,11.5244,0;2.8239,-3.2085,0;8.8861,11.7337,0;4.328,-4.0754,0;10.3902,12.6006,0;3.3274,-2.3364,0;9.3895,10.8616,0;1.7334,-1.9976,0;7.7956,10.5228,0;4.8268,-4.9421,0;10.889,13.4673,0;.8674,-1.4976,0;6.9296,10.0228,0;.8674,2.5126,0;6.9296,6.0126,0;;1.7348,0,0;7.797,8.5252,0;6.0622,8.5252,0;0,1.0051,0;1.7348,1.0051,0;7.797,7.5201,0;6.0622,7.5201,0;1.7334,3.0126,0;6.0636,5.5126,0;2.5995,3.5126,0;5.1975,5.0126,0;3.4655,4.0126,0;4.3315,4.5126,0;5.8268,-4.9435,0;11.889,13.4687,0;.8674,-.4976,0;6.9296,9.0228,0;.8674,1.5126,0;6.9296,7.0126,0;4.3256,-5.8074,0;10.3878,14.3326,0;.0014,-1.9976,0;6.0636,10.5228,0;.0014,3.0126,0;7.7956,5.5126,0;2.6534,-1.5881,0;8.7156,10.1133,0;5.3308,-3.2057,0;11.393,11.7309,0;4.583,-1.8973,0;10.6452,10.4225,0;3.0776,-4.5057,0;9.1398,13.0309,0;1.4672,-3.3338,0;7.5294,11.859,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;7.9671,8.9954,0;8.2895,8.4388,0;5.5697,8.4388,0;5.892,8.9954,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;8.2892,7.6079,0;7.9698,7.0509,0;5.8894,7.0509,0;5.5699,7.6079,0;1.4834,3.4456,0;1.9834,2.5796,0;6.3136,5.0796,0;5.8136,5.9456,0;2.3495,3.9456,0;2.8495,3.0796,0;5.4475,4.5796,0;4.9475,5.4456,0;3.2155,4.4456,0;3.7155,3.5796,0;4.5815,4.0796,0;4.0815,4.9456,0;6.0762,-5.3768,0;12.1384,13.902,0;3.8256,-5.8067,0;4.575,-6.2408,0;9.8878,14.3319,0;10.6372,14.766,0;
Duplicates	CHEMBL112049_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112049_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112049_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112049_s0_p0.sdf