CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111451_s0_p0 (12479)

Formula C₄₂H₄₆N₈O₈

MW 790.87

InChIKey ZQDOVZDBJVFYDA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 58

Number_Rings 7

Number_Bonds 110

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 16

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP 1.24

logP 3.6308

PSA 180.16

MR 232.02

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.7005

PM7_Total_Energy_ev -9626.87753

PM7_Electronic_Energy_ev -100741.50507

PM7_Dipole_Debye 7.59574

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.704

PM7_LUMO_Energy_ev -1.309

PM7_COSMO_Area_square_ang 799.02

PM7_COSMO_Volue_cubic_ang 934.96

PM7_Electron_Affinity_ev 1.309

PM7_Ionization_Energy_ev 8.704

PM7_Energy_Gap_ev 7.395

PM7_Global_Hardness_ev 3.6975

PM7_Global_Softness_ev 0.2704530087897228

PM7_Chemical_Potential_ev -5.0065

PM7_Electronigativity_ev 5.0065

PM7_Back_Donation_Energy_ev -0.924375

PM7_Electrophilicity_ev 3.3894580459770114

OPENEYE_Name 2-[4-[2-[4-[2-[4-[5-(~{N},~{N}-dimethylcarbamimidoyl)benzofuran-2-carbonyl]piperazin-1-yl]-2-oxo-ethoxy]phenoxy]acetyl]piperazine-1-carbonyl]-~{N},~{N}-dimethyl-benzofuran-5-carboxamidine

SMILES c1cc2c(cc1C(=N)N(C)C)cc(o2)C(=O)N3CCN(CC3)C(=O)COc4ccc(cc4)OCC(=O)N5CCN(CC5)C(=O)c6cc7cc(ccc7o6)C(=N)N(C)C

Canonical_SMILES O=C(N1CCN(CC1)C(=O)c1cc2c(o1)ccc(c2)C(=N)N(C)C)COc1ccc(cc1)OCC(=O)N1CCN(CC1)C(=O)c1cc2c(o1)ccc(c2)C(=N)N(C)C

InChI 1/C42H46N8O8/c1-45(2)39(43)27-5-11-33-29(21-27)23-35(57-33)41(53)49-17-13-47(14-18-49)37(51)25-55-31-7-9-32(10-8-31)56-26-38(52)48-15-19-50(20-16-48)42(54)36-24-30-22-28(40(44)46(3)4)6-12-34(30)58-36/h5-12,21-24,43-44H,13-20,25-26H2,1-4H3

InChI_3D 1S/C42H46N8O8/c1-45(2)39(43)27-5-11-33-29(21-27)23-35(57-33)41(53)49-17-13-47(14-18-49)37(51)25-55-31-7-9-32(10-8-31)56-26-38(52)48-15-19-50(20-16-48)42(54)36-24-30-22-28(40(44)46(3)4)6-12-34(30)58-36/h5-12,21-24,43-44H,13-20,25-26H2,1-4H3/b43-39+,44-40+

AuxInfo 1/0/N:37,38,39,40,1,2,5,6,7,8,3,4,33,34,35,36,29,30,31,32,9,10,11,12,41,42,15,16,13,14,19,20,17,18,21,22,27,28,23,24,25,26,43,44,49,50,47,48,45,46,53,54,51,52,57,58,55,56/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)(57,58)/rA:104nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;;;;s9s11;s10s12;s1d9;s2d10;s3d13;s4d14;s5d6;s7d8;d11;d12;s15;s16;s21;s22;;;;;;;s29;s30;s31;s32;;;;;s27;s28;w23;w24;s25s29s30;s26s31s32;s27s33s34;s28s35s36;s23s37s38;s24s39s40;d25;d26;d27;d28;s17s21;s18s22;s19s41;s20s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s43;s44;/rC:4.3271,-4.0767,0;11.768,8.2243,0;3.3214,-4.0826,0;11.2703,7.3504,0;4.3301,3.5151,0;3.4626,2.0126,0;5.2006,3.0125,0;4.3331,1.51,0;4.3273,-2.3405,0;10.2646,9.0925,0;2.6535,-1.588,0;8.776,8.0192,0;3.3273,-2.3366,0;9.7611,8.2285,0;4.8301,-3.2057,0;11.2652,9.0954,0;2.8238,-3.2086,0;10.2646,7.3564,0;3.4655,3.0126,0;5.2065,2.0074,0;1.7334,-1.9976,0;8.6706,7.0176,0;6.5801,-3.2033,0;11.764,9.9621,0;.8674,-1.4976,0;7.8046,6.5176,0;.8674,2.5126,0;7.8046,2.5074,0;;1.7348,0,0;8.672,5.02,0;6.9372,5.02,0;0,1.0051,0;1.7348,1.0051,0;8.672,4.0149,0;6.9372,4.0149,0;6.5777,-1.4712,0;8.0789,-2.3351,0;10.2628,10.826,0;11.7616,11.6941,0;1.7334,3.0126,0;6.9386,2.0074,0;7.0813,-4.0686,0;12.764,9.9635,0;.8674,-.4976,0;7.8046,5.5176,0;.8674,1.5126,0;7.8046,3.5074,0;7.0789,-2.3365,0;11.2628,10.8274,0;.0014,-1.9976,0;6.9386,7.0176,0;.0014,3.0126,0;8.6706,2.0074,0;1.8388,-2.9991,0;9.5906,6.6081,0;2.5995,3.5126,0;6.0726,1.5074,0;4.5784,-4.509,0;12.268,8.2257,0;3.0714,-4.5156,0;11.5203,6.9173,0;4.3293,4.0151,0;3.0292,1.7632,0;5.6329,3.2638,0;4.3316,1.01,0;4.5776,-1.9077,0;10.0148,9.5257,0;2.7575,-1.099,0;8.4044,8.3538,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;8.8422,5.4902,0;9.1645,4.9336,0;6.4447,4.9336,0;6.7671,5.4902,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;9.1642,4.1027,0;8.8448,3.5457,0;6.7644,3.5457,0;6.445,4.1027,0;6.145,-1.7218,0;7.0104,-1.2206,0;6.3271,-1.0385,0;8.0782,-1.8351,0;8.0796,-2.8351,0;8.5789,-2.3345,0;10.2635,10.326,0;10.2621,11.326,0;9.7628,10.8253,0;11.3282,11.9435,0;12.1949,11.4447,0;12.011,12.1275,0;1.4834,3.4456,0;1.9834,2.5796,0;7.1886,1.5744,0;6.6886,2.4404,0;7.5813,-4.0679,0;13.0134,10.3968,0;

Duplicates CHEMBL111451_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111451_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111451_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111451_s0_p0.sdf

Formula	C₄₂H₄₆N₈O₈
MW	790.87
InChIKey	ZQDOVZDBJVFYDA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	58
Number_Rings	7
Number_Bonds	110
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	16
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	1.24
logP	3.6308
PSA	180.16
MR	232.02
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.7005
PM7_Total_Energy_ev	-9626.87753
PM7_Electronic_Energy_ev	-100741.50507
PM7_Dipole_Debye	7.59574
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.704
PM7_LUMO_Energy_ev	-1.309
PM7_COSMO_Area_square_ang	799.02
PM7_COSMO_Volue_cubic_ang	934.96
PM7_Electron_Affinity_ev	1.309
PM7_Ionization_Energy_ev	8.704
PM7_Energy_Gap_ev	7.395
PM7_Global_Hardness_ev	3.6975
PM7_Global_Softness_ev	0.2704530087897228
PM7_Chemical_Potential_ev	-5.0065
PM7_Electronigativity_ev	5.0065
PM7_Back_Donation_Energy_ev	-0.924375
PM7_Electrophilicity_ev	3.3894580459770114
OPENEYE_Name	2-[4-[2-[4-[2-[4-[5-(~{N},~{N}-dimethylcarbamimidoyl)benzofuran-2-carbonyl]piperazin-1-yl]-2-oxo-ethoxy]phenoxy]acetyl]piperazine-1-carbonyl]-~{N},~{N}-dimethyl-benzofuran-5-carboxamidine
SMILES	c1cc2c(cc1C(=N)N(C)C)cc(o2)C(=O)N3CCN(CC3)C(=O)COc4ccc(cc4)OCC(=O)N5CCN(CC5)C(=O)c6cc7cc(ccc7o6)C(=N)N(C)C
Canonical_SMILES	O=C(N1CCN(CC1)C(=O)c1cc2c(o1)ccc(c2)C(=N)N(C)C)COc1ccc(cc1)OCC(=O)N1CCN(CC1)C(=O)c1cc2c(o1)ccc(c2)C(=N)N(C)C
InChI	1/C42H46N8O8/c1-45(2)39(43)27-5-11-33-29(21-27)23-35(57-33)41(53)49-17-13-47(14-18-49)37(51)25-55-31-7-9-32(10-8-31)56-26-38(52)48-15-19-50(20-16-48)42(54)36-24-30-22-28(40(44)46(3)4)6-12-34(30)58-36/h5-12,21-24,43-44H,13-20,25-26H2,1-4H3
InChI_3D	1S/C42H46N8O8/c1-45(2)39(43)27-5-11-33-29(21-27)23-35(57-33)41(53)49-17-13-47(14-18-49)37(51)25-55-31-7-9-32(10-8-31)56-26-38(52)48-15-19-50(20-16-48)42(54)36-24-30-22-28(40(44)46(3)4)6-12-34(30)58-36/h5-12,21-24,43-44H,13-20,25-26H2,1-4H3/b43-39+,44-40+
AuxInfo	1/0/N:37,38,39,40,1,2,5,6,7,8,3,4,33,34,35,36,29,30,31,32,9,10,11,12,41,42,15,16,13,14,19,20,17,18,21,22,27,28,23,24,25,26,43,44,49,50,47,48,45,46,53,54,51,52,57,58,55,56/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)(57,58)/rA:104nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;;;;s9s11;s10s12;s1d9;s2d10;s3d13;s4d14;s5d6;s7d8;d11;d12;s15;s16;s21;s22;;;;;;;s29;s30;s31;s32;;;;;s27;s28;w23;w24;s25s29s30;s26s31s32;s27s33s34;s28s35s36;s23s37s38;s24s39s40;d25;d26;d27;d28;s17s21;s18s22;s19s41;s20s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s43;s44;/rC:4.3271,-4.0767,0;11.768,8.2243,0;3.3214,-4.0826,0;11.2703,7.3504,0;4.3301,3.5151,0;3.4626,2.0126,0;5.2006,3.0125,0;4.3331,1.51,0;4.3273,-2.3405,0;10.2646,9.0925,0;2.6535,-1.588,0;8.776,8.0192,0;3.3273,-2.3366,0;9.7611,8.2285,0;4.8301,-3.2057,0;11.2652,9.0954,0;2.8238,-3.2086,0;10.2646,7.3564,0;3.4655,3.0126,0;5.2065,2.0074,0;1.7334,-1.9976,0;8.6706,7.0176,0;6.5801,-3.2033,0;11.764,9.9621,0;.8674,-1.4976,0;7.8046,6.5176,0;.8674,2.5126,0;7.8046,2.5074,0;;1.7348,0,0;8.672,5.02,0;6.9372,5.02,0;0,1.0051,0;1.7348,1.0051,0;8.672,4.0149,0;6.9372,4.0149,0;6.5777,-1.4712,0;8.0789,-2.3351,0;10.2628,10.826,0;11.7616,11.6941,0;1.7334,3.0126,0;6.9386,2.0074,0;7.0813,-4.0686,0;12.764,9.9635,0;.8674,-.4976,0;7.8046,5.5176,0;.8674,1.5126,0;7.8046,3.5074,0;7.0789,-2.3365,0;11.2628,10.8274,0;.0014,-1.9976,0;6.9386,7.0176,0;.0014,3.0126,0;8.6706,2.0074,0;1.8388,-2.9991,0;9.5906,6.6081,0;2.5995,3.5126,0;6.0726,1.5074,0;4.5784,-4.509,0;12.268,8.2257,0;3.0714,-4.5156,0;11.5203,6.9173,0;4.3293,4.0151,0;3.0292,1.7632,0;5.6329,3.2638,0;4.3316,1.01,0;4.5776,-1.9077,0;10.0148,9.5257,0;2.7575,-1.099,0;8.4044,8.3538,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;8.8422,5.4902,0;9.1645,4.9336,0;6.4447,4.9336,0;6.7671,5.4902,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;9.1642,4.1027,0;8.8448,3.5457,0;6.7644,3.5457,0;6.445,4.1027,0;6.145,-1.7218,0;7.0104,-1.2206,0;6.3271,-1.0385,0;8.0782,-1.8351,0;8.0796,-2.8351,0;8.5789,-2.3345,0;10.2635,10.326,0;10.2621,11.326,0;9.7628,10.8253,0;11.3282,11.9435,0;12.1949,11.4447,0;12.011,12.1275,0;1.4834,3.4456,0;1.9834,2.5796,0;7.1886,1.5744,0;6.6886,2.4404,0;7.5813,-4.0679,0;13.0134,10.3968,0;
Duplicates	CHEMBL111451_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111451_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111451_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111451_s0_p0.sdf