CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111643_s0_p0 (12699)

Formula C₃₈H₃₈N₈O₈

MW 734.77

InChIKey AZEBDSIKGXLILJ-ARHJOROMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 54

Number_Rings 7

Number_Bonds 98

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 16

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP -1.22

logP 3.8256

PSA 225.72

MR 212.415

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.51917

PM7_Total_Energy_ev -9028.35691

PM7_Electronic_Energy_ev -105660.93576

PM7_Dipole_Debye 4.52918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.098

PM7_LUMO_Energy_ev -1.411

PM7_COSMO_Area_square_ang 627.43

PM7_COSMO_Volue_cubic_ang 881.38

PM7_Electron_Affinity_ev 1.411

PM7_Ionization_Energy_ev 9.098

PM7_Energy_Gap_ev 7.687

PM7_Global_Hardness_ev 3.8435

PM7_Global_Softness_ev 0.2601795238714713

PM7_Chemical_Potential_ev -5.2545

PM7_Electronigativity_ev 5.2545

PM7_Back_Donation_Energy_ev -0.960875

PM7_Electrophilicity_ev 3.5917484389228567

OPENEYE_Name 2-[4-[2-[2-[2-[4-(5-carbamimidoylbenzofuran-2-carbonyl)piperazin-1-yl]-2-oxo-ethoxy]phenoxy]acetyl]piperazine-1-carbonyl]benzofuran-5-carboxamidine

SMILES c1ccc(c(c1)OCC(=O)N2CCN(CC2)C(=O)c3cc4cc(ccc4o3)C(=N)N)OCC(=O)N5CCN(CC5)C(=O)c6cc7cc(ccc7o6)C(=N)N

Canonical_SMILES O=C(N1CCN(CC1)C(=O)c1cc2c(o1)ccc(c2)C(=N)N)COc1ccccc1OCC(=O)N1CCN(CC1)C(=O)c1cc2c(o1)ccc(c2)C(=N)N

InChI 1/C38H38N8O8/c39-35(40)23-5-7-27-25(17-23)19-31(53-27)37(49)45-13-9-43(10-14-45)33(47)21-51-29-3-1-2-4-30(29)52-22-34(48)44-11-15-46(16-12-44)38(50)32-20-26-18-24(36(41)42)6-8-28(26)54-32/h1-8,17-20H,9-16,21-22H2,(H3,39,40)(H3,41,42)/f/h39,41H,40,42H2

InChI_3D 1S/C38H38N8O8/c39-35(40)23-5-7-27-25(17-23)19-31(53-27)37(49)45-13-9-43(10-14-45)33(47)21-51-29-3-1-2-4-30(29)52-22-34(48)44-11-15-46(16-12-44)38(50)32-20-26-18-24(36(41)42)6-8-28(26)54-32/h1-8,17-20H,9-16,21-22H2,(H3,39,40)(H3,41,42)

AuxInfo 1/1/N:1,2,7,8,3,4,5,6,33,34,35,36,29,30,31,32,9,10,11,12,37,38,15,16,13,14,17,18,19,20,21,22,27,28,23,24,25,26,39,45,40,46,43,44,41,42,49,50,47,48,53,54,51,52/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)/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)(37,38)(39,41)(40,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;s1;s2;;;;;s9s11;s10s12;s3d9;s4d10;s5d13;s6d14;d7;d8s19;d11;d12;s15;s16;s21;s22;;;;;;;s29;s30;s31;s32;s27;s28;w23;w24;s25s29s30;s26s31s32;s27s33s34;s28s35s36;s23;s24;d25;d26;d27;d28;s17s21;s18s22;s19s37;s20s38;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;s38;s38;s39;s40;s45;s45;s46;s46;/rC:4.3285,1.5073,0;5.1975,2.0023,0;4.8308,-3.2043,0;13.0068,6.0661,0;4.3331,-2.3304,0;12.0011,6.075,0;3.4625,2.0074,0;5.2005,3.0075,0;3.3274,-4.0725,0;13.0018,4.33,0;1.8388,-2.9992,0;11.3258,3.5824,0;2.8239,-3.2085,0;12.0018,4.329,0;4.328,-4.0754,0;13.5071,5.1936,0;3.3274,-2.3364,0;11.5008,5.2025,0;3.4655,3.0126,0;4.3345,3.5177,0;1.7334,-1.9976,0;10.4069,3.9947,0;4.8268,-4.9421,0;14.5071,5.1893,0;.8674,-1.4976,0;9.5394,3.4973,0;.8674,2.5126,0;6.0724,5.5126,0;;1.7348,0,0;8.6806,4.9998,0;7.8088,3.5,0;0,1.0051,0;1.7348,1.0051,0;7.8116,5.5049,0;6.9398,4.0051,0;1.7334,3.0126,0;5.2049,5.0152,0;5.8268,-4.9435,0;15.0109,6.0532,0;.8674,-.4976,0;8.6749,3.9998,0;.8674,1.5126,0;6.937,5.0101,0;4.3256,-5.8074,0;15.0034,4.3211,0;.0014,-1.9976,0;9.5365,2.4973,0;.0014,3.0126,0;6.0754,6.5126,0;2.6534,-1.5881,0;10.5152,4.9959,0;2.5995,3.5126,0;4.3374,4.5177,0;4.3271,1.0073,0;5.6294,1.7504,0;5.3308,-3.2057,0;13.2593,6.4977,0;4.583,-1.8973,0;11.7523,6.5087,0;3.0291,1.7581,0;5.6349,3.2549,0;3.0776,-4.5057,0;13.2508,3.8964,0;1.4672,-3.3338,0;11.4284,3.0931,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;9.1726,4.9106,0;8.8534,5.469,0;7.4866,3.1176,0;8.1297,3.1166,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;8.1349,5.8864,0;7.4929,5.8901,0;6.4473,4.0915,0;6.7683,3.5354,0;1.4834,3.4456,0;1.9834,2.5796,0;4.9562,5.4489,0;5.4536,4.5814,0;6.0762,-5.3768,0;15.5109,6.051,0;3.8256,-5.8067,0;4.575,-6.2408,0;14.7515,3.8892,0;15.5034,4.319,0;

Duplicates CHEMBL111643_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111643_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111643_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111643_s0_p0.sdf

Formula	C₃₈H₃₈N₈O₈
MW	734.77
InChIKey	AZEBDSIKGXLILJ-ARHJOROMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	54
Number_Rings	7
Number_Bonds	98
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	16
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	-1.22
logP	3.8256
PSA	225.72
MR	212.415
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.51917
PM7_Total_Energy_ev	-9028.35691
PM7_Electronic_Energy_ev	-105660.93576
PM7_Dipole_Debye	4.52918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.098
PM7_LUMO_Energy_ev	-1.411
PM7_COSMO_Area_square_ang	627.43
PM7_COSMO_Volue_cubic_ang	881.38
PM7_Electron_Affinity_ev	1.411
PM7_Ionization_Energy_ev	9.098
PM7_Energy_Gap_ev	7.687
PM7_Global_Hardness_ev	3.8435
PM7_Global_Softness_ev	0.2601795238714713
PM7_Chemical_Potential_ev	-5.2545
PM7_Electronigativity_ev	5.2545
PM7_Back_Donation_Energy_ev	-0.960875
PM7_Electrophilicity_ev	3.5917484389228567
OPENEYE_Name	2-[4-[2-[2-[2-[4-(5-carbamimidoylbenzofuran-2-carbonyl)piperazin-1-yl]-2-oxo-ethoxy]phenoxy]acetyl]piperazine-1-carbonyl]benzofuran-5-carboxamidine
SMILES	c1ccc(c(c1)OCC(=O)N2CCN(CC2)C(=O)c3cc4cc(ccc4o3)C(=N)N)OCC(=O)N5CCN(CC5)C(=O)c6cc7cc(ccc7o6)C(=N)N
Canonical_SMILES	O=C(N1CCN(CC1)C(=O)c1cc2c(o1)ccc(c2)C(=N)N)COc1ccccc1OCC(=O)N1CCN(CC1)C(=O)c1cc2c(o1)ccc(c2)C(=N)N
InChI	1/C38H38N8O8/c39-35(40)23-5-7-27-25(17-23)19-31(53-27)37(49)45-13-9-43(10-14-45)33(47)21-51-29-3-1-2-4-30(29)52-22-34(48)44-11-15-46(16-12-44)38(50)32-20-26-18-24(36(41)42)6-8-28(26)54-32/h1-8,17-20H,9-16,21-22H2,(H3,39,40)(H3,41,42)/f/h39,41H,40,42H2
InChI_3D	1S/C38H38N8O8/c39-35(40)23-5-7-27-25(17-23)19-31(53-27)37(49)45-13-9-43(10-14-45)33(47)21-51-29-3-1-2-4-30(29)52-22-34(48)44-11-15-46(16-12-44)38(50)32-20-26-18-24(36(41)42)6-8-28(26)54-32/h1-8,17-20H,9-16,21-22H2,(H3,39,40)(H3,41,42)
AuxInfo	1/1/N:1,2,7,8,3,4,5,6,33,34,35,36,29,30,31,32,9,10,11,12,37,38,15,16,13,14,17,18,19,20,21,22,27,28,23,24,25,26,39,45,40,46,43,44,41,42,49,50,47,48,53,54,51,52/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)/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)(37,38)(39,41)(40,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;s1;s2;;;;;s9s11;s10s12;s3d9;s4d10;s5d13;s6d14;d7;d8s19;d11;d12;s15;s16;s21;s22;;;;;;;s29;s30;s31;s32;s27;s28;w23;w24;s25s29s30;s26s31s32;s27s33s34;s28s35s36;s23;s24;d25;d26;d27;d28;s17s21;s18s22;s19s37;s20s38;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;s38;s38;s39;s40;s45;s45;s46;s46;/rC:4.3285,1.5073,0;5.1975,2.0023,0;4.8308,-3.2043,0;13.0068,6.0661,0;4.3331,-2.3304,0;12.0011,6.075,0;3.4625,2.0074,0;5.2005,3.0075,0;3.3274,-4.0725,0;13.0018,4.33,0;1.8388,-2.9992,0;11.3258,3.5824,0;2.8239,-3.2085,0;12.0018,4.329,0;4.328,-4.0754,0;13.5071,5.1936,0;3.3274,-2.3364,0;11.5008,5.2025,0;3.4655,3.0126,0;4.3345,3.5177,0;1.7334,-1.9976,0;10.4069,3.9947,0;4.8268,-4.9421,0;14.5071,5.1893,0;.8674,-1.4976,0;9.5394,3.4973,0;.8674,2.5126,0;6.0724,5.5126,0;;1.7348,0,0;8.6806,4.9998,0;7.8088,3.5,0;0,1.0051,0;1.7348,1.0051,0;7.8116,5.5049,0;6.9398,4.0051,0;1.7334,3.0126,0;5.2049,5.0152,0;5.8268,-4.9435,0;15.0109,6.0532,0;.8674,-.4976,0;8.6749,3.9998,0;.8674,1.5126,0;6.937,5.0101,0;4.3256,-5.8074,0;15.0034,4.3211,0;.0014,-1.9976,0;9.5365,2.4973,0;.0014,3.0126,0;6.0754,6.5126,0;2.6534,-1.5881,0;10.5152,4.9959,0;2.5995,3.5126,0;4.3374,4.5177,0;4.3271,1.0073,0;5.6294,1.7504,0;5.3308,-3.2057,0;13.2593,6.4977,0;4.583,-1.8973,0;11.7523,6.5087,0;3.0291,1.7581,0;5.6349,3.2549,0;3.0776,-4.5057,0;13.2508,3.8964,0;1.4672,-3.3338,0;11.4284,3.0931,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;9.1726,4.9106,0;8.8534,5.469,0;7.4866,3.1176,0;8.1297,3.1166,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;8.1349,5.8864,0;7.4929,5.8901,0;6.4473,4.0915,0;6.7683,3.5354,0;1.4834,3.4456,0;1.9834,2.5796,0;4.9562,5.4489,0;5.4536,4.5814,0;6.0762,-5.3768,0;15.5109,6.051,0;3.8256,-5.8067,0;4.575,-6.2408,0;14.7515,3.8892,0;15.5034,4.319,0;
Duplicates	CHEMBL111643_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111643_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111643_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111643_s0_p0.sdf