CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112240_s0_p0 (13403)

Formula C₃₈H₃₈N₈O₆S₂

MW 766.89

InChIKey ALVVXKNOSDJRDJ-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 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 0.05

logP 4.7626

PSA 255.92

MR 223.637

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.25537

PM7_Total_Energy_ev -8792.97806

PM7_Electronic_Energy_ev -86445.17626

PM7_Dipole_Debye 2.69655

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.723

PM7_LUMO_Energy_ev -1.457

PM7_COSMO_Area_square_ang 746.12

PM7_COSMO_Volue_cubic_ang 871.63

PM7_Electron_Affinity_ev 1.457

PM7_Ionization_Energy_ev 8.723

PM7_Energy_Gap_ev 7.266

PM7_Global_Hardness_ev 3.633

PM7_Global_Softness_ev 0.2752546105147261

PM7_Chemical_Potential_ev -5.09

PM7_Electronigativity_ev 5.09

PM7_Back_Donation_Energy_ev -0.90825

PM7_Electrophilicity_ev 3.565661987338288

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

SMILES c1cc2c(cc1C(=N)N)cc(s2)C(=O)N3CCN(CC3)C(=O)COc4ccc(cc4)OCC(=O)N5CCN(CC5)C(=O)c6cc7cc(ccc7s6)C(=N)N

Canonical_SMILES O=C(N1CCN(CC1)C(=O)c1cc2c(s1)ccc(c2)C(=N)N)COc1ccc(cc1)OCC(=O)N1CCN(CC1)C(=O)c1cc2c(s1)ccc(c2)C(=N)N

InChI 1/C38H38N8O6S2/c39-35(40)23-1-7-29-25(17-23)19-31(53-29)37(49)45-13-9-43(10-14-45)33(47)21-51-27-3-5-28(6-4-27)52-22-34(48)44-11-15-46(16-12-44)38(50)32-20-26-18-24(36(41)42)2-8-30(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/C38H38N8O6S2/c39-35(40)23-1-7-29-25(17-23)19-31(53-29)37(49)45-13-9-43(10-14-45)33(47)21-51-27-3-5-28(6-4-27)52-22-34(48)44-11-15-46(16-12-44)38(50)32-20-26-18-24(36(41)42)2-8-30(26)54-32/h1-8,17-20H,9-16,21-22H2,(H3,39,40)(H3,41,42)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,33,34,35,36,29,30,31,32,9,10,11,12,37,38,15,16,13,14,17,18,19,20,21,22,27,28,23,24,25,26,39,45,40,46,43,44,41,42,49,50,47,48,51,52,53,54/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:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;d2;;;;;s9s11;s10s12;s1d9;s2d10;s3d4;s5d6;s7d13;s8d14;d11;d12;s15;s16;s21;s22;;;;;;;s29;s30;s31;s32;s27;s28;w23;w24;s25s29s30;s26s31s32;s27s33s34;s28s35s36;s23;s24;d25;d26;d27;d28;s17s37;s18s38;s19s21;s20s22;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:4.8308,-3.2043,0;11.768,8.2243,0;4.3301,3.5151,0;3.4626,2.0126,0;5.2006,3.0125,0;4.3331,1.51,0;4.3331,-2.3304,0;11.2703,7.3504,0;3.3274,-4.0725,0;10.2646,9.0925,0;1.8388,-2.9992,0;8.776,8.0192,0;2.8239,-3.2085,0;9.7611,8.2285,0;4.328,-4.0754,0;11.2652,9.0954,0;3.4655,3.0126,0;5.2065,2.0074,0;3.3274,-2.3364,0;10.2646,7.3564,0;1.7334,-1.9976,0;8.6706,7.0176,0;4.8268,-4.9421,0;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;1.7334,3.0126,0;6.9386,2.0074,0;5.8268,-4.9435,0;12.764,9.9635,0;.8674,-.4976,0;7.8046,5.5176,0;.8674,1.5126,0;7.8046,3.5074,0;4.3256,-5.8074,0;11.2628,10.8274,0;.0014,-1.9976,0;6.9386,7.0176,0;.0014,3.0126,0;8.6706,2.0074,0;2.5995,3.5126,0;6.0726,1.5074,0;2.6534,-1.5881,0;9.5906,6.6081,0;5.3308,-3.2057,0;12.268,8.2257,0;4.3293,4.0151,0;3.0292,1.7632,0;5.6329,3.2638,0;4.3316,1.01,0;4.583,-1.8973,0;11.5203,6.9173,0;3.0776,-4.5057,0;10.0148,9.5257,0;1.4672,-3.3338,0;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;1.4834,3.4456,0;1.9834,2.5796,0;7.1886,1.5744,0;6.6886,2.4404,0;6.0762,-5.3768,0;13.0134,10.3968,0;3.8256,-5.8067,0;4.575,-6.2408,0;10.7628,10.8267,0;11.5122,11.2608,0;

Duplicates CHEMBL112240_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112240_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112240_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112240_s0_p0.sdf

Formula	C₃₈H₃₈N₈O₆S₂
MW	766.89
InChIKey	ALVVXKNOSDJRDJ-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	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	0.05
logP	4.7626
PSA	255.92
MR	223.637
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.25537
PM7_Total_Energy_ev	-8792.97806
PM7_Electronic_Energy_ev	-86445.17626
PM7_Dipole_Debye	2.69655
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.723
PM7_LUMO_Energy_ev	-1.457
PM7_COSMO_Area_square_ang	746.12
PM7_COSMO_Volue_cubic_ang	871.63
PM7_Electron_Affinity_ev	1.457
PM7_Ionization_Energy_ev	8.723
PM7_Energy_Gap_ev	7.266
PM7_Global_Hardness_ev	3.633
PM7_Global_Softness_ev	0.2752546105147261
PM7_Chemical_Potential_ev	-5.09
PM7_Electronigativity_ev	5.09
PM7_Back_Donation_Energy_ev	-0.90825
PM7_Electrophilicity_ev	3.565661987338288
OPENEYE_Name	2-[4-[2-[4-[2-[4-(5-carbamimidoylbenzothiophene-2-carbonyl)piperazin-1-yl]-2-oxo-ethoxy]phenoxy]acetyl]piperazine-1-carbonyl]benzothiophene-5-carboxamidine
SMILES	c1cc2c(cc1C(=N)N)cc(s2)C(=O)N3CCN(CC3)C(=O)COc4ccc(cc4)OCC(=O)N5CCN(CC5)C(=O)c6cc7cc(ccc7s6)C(=N)N
Canonical_SMILES	O=C(N1CCN(CC1)C(=O)c1cc2c(s1)ccc(c2)C(=N)N)COc1ccc(cc1)OCC(=O)N1CCN(CC1)C(=O)c1cc2c(s1)ccc(c2)C(=N)N
InChI	1/C38H38N8O6S2/c39-35(40)23-1-7-29-25(17-23)19-31(53-29)37(49)45-13-9-43(10-14-45)33(47)21-51-27-3-5-28(6-4-27)52-22-34(48)44-11-15-46(16-12-44)38(50)32-20-26-18-24(36(41)42)2-8-30(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/C38H38N8O6S2/c39-35(40)23-1-7-29-25(17-23)19-31(53-29)37(49)45-13-9-43(10-14-45)33(47)21-51-27-3-5-28(6-4-27)52-22-34(48)44-11-15-46(16-12-44)38(50)32-20-26-18-24(36(41)42)2-8-30(26)54-32/h1-8,17-20H,9-16,21-22H2,(H3,39,40)(H3,41,42)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,33,34,35,36,29,30,31,32,9,10,11,12,37,38,15,16,13,14,17,18,19,20,21,22,27,28,23,24,25,26,39,45,40,46,43,44,41,42,49,50,47,48,51,52,53,54/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:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;d2;;;;;s9s11;s10s12;s1d9;s2d10;s3d4;s5d6;s7d13;s8d14;d11;d12;s15;s16;s21;s22;;;;;;;s29;s30;s31;s32;s27;s28;w23;w24;s25s29s30;s26s31s32;s27s33s34;s28s35s36;s23;s24;d25;d26;d27;d28;s17s37;s18s38;s19s21;s20s22;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:4.8308,-3.2043,0;11.768,8.2243,0;4.3301,3.5151,0;3.4626,2.0126,0;5.2006,3.0125,0;4.3331,1.51,0;4.3331,-2.3304,0;11.2703,7.3504,0;3.3274,-4.0725,0;10.2646,9.0925,0;1.8388,-2.9992,0;8.776,8.0192,0;2.8239,-3.2085,0;9.7611,8.2285,0;4.328,-4.0754,0;11.2652,9.0954,0;3.4655,3.0126,0;5.2065,2.0074,0;3.3274,-2.3364,0;10.2646,7.3564,0;1.7334,-1.9976,0;8.6706,7.0176,0;4.8268,-4.9421,0;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;1.7334,3.0126,0;6.9386,2.0074,0;5.8268,-4.9435,0;12.764,9.9635,0;.8674,-.4976,0;7.8046,5.5176,0;.8674,1.5126,0;7.8046,3.5074,0;4.3256,-5.8074,0;11.2628,10.8274,0;.0014,-1.9976,0;6.9386,7.0176,0;.0014,3.0126,0;8.6706,2.0074,0;2.5995,3.5126,0;6.0726,1.5074,0;2.6534,-1.5881,0;9.5906,6.6081,0;5.3308,-3.2057,0;12.268,8.2257,0;4.3293,4.0151,0;3.0292,1.7632,0;5.6329,3.2638,0;4.3316,1.01,0;4.583,-1.8973,0;11.5203,6.9173,0;3.0776,-4.5057,0;10.0148,9.5257,0;1.4672,-3.3338,0;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;1.4834,3.4456,0;1.9834,2.5796,0;7.1886,1.5744,0;6.6886,2.4404,0;6.0762,-5.3768,0;13.0134,10.3968,0;3.8256,-5.8067,0;4.575,-6.2408,0;10.7628,10.8267,0;11.5122,11.2608,0;
Duplicates	CHEMBL112240_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112240_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112240_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112240_s0_p0.sdf