CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111400_s0_p0 (12415)

Formula C₃₈H₄₀N₁₀O₈

MW 764.8

InChIKey RNOSLBKUOATLNM-YGQVHJQPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 56

Number_Rings 7

Number_Bonds 102

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 18

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -2.15

logP 4.0142

PSA 249.78

MR 221.095

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.42553

PM7_Total_Energy_ev -9427.2098

PM7_Electronic_Energy_ev -92641.81038

PM7_Dipole_Debye 7.81694

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.74

PM7_LUMO_Energy_ev -1.257

PM7_COSMO_Area_square_ang 758.84

PM7_COSMO_Volue_cubic_ang 869.24

PM7_Electron_Affinity_ev 1.257

PM7_Ionization_Energy_ev 8.74

PM7_Energy_Gap_ev 7.483

PM7_Global_Hardness_ev 3.7415

PM7_Global_Softness_ev 0.26727248429774153

PM7_Chemical_Potential_ev -4.9985

PM7_Electronigativity_ev 4.9985

PM7_Back_Donation_Energy_ev -0.935375

PM7_Electrophilicity_ev 3.3389018107710813

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

SMILES c1cc2c(cc1NC(=N)N)cc(o2)C(=O)N3CCN(CC3)C(=O)COc4ccc(cc4)OCC(=O)N5CCN(CC5)C(=O)c6cc7cc(ccc7o6)NC(=N)N

Canonical_SMILES NC(=N)Nc1ccc2c(c1)cc(o2)C(=O)N1CCN(CC1)C(=O)COc1ccc(cc1)OCC(=O)N1CCN(CC1)C(=O)c1cc2c(o1)ccc(c2)NC(=N)N

InChI 1/C38H40N10O8/c39-37(40)43-25-1-7-29-23(17-25)19-31(55-29)35(51)47-13-9-45(10-14-47)33(49)21-53-27-3-5-28(6-4-27)54-22-34(50)46-11-15-48(16-12-46)36(52)32-20-24-18-26(44-38(41)42)2-8-30(24)56-32/h1-8,17-20H,9-16,21-22H2,(H4,39,40,43)(H4,41,42,44)/f/h39,41,43-44H,40,42H2

InChI_3D 1S/C38H40N10O8/c39-37(40)43-25-1-7-29-23(17-25)19-31(55-29)35(51)47-13-9-45(10-14-47)33(49)21-53-27-3-5-28(6-4-27)54-22-34(50)46-11-15-48(16-12-46)36(52)32-20-24-18-26(44-38(41)42)2-8-30(24)56-32/h1-8,17-20H,9-16,21-22H2,(H4,39,40,43)(H4,41,42,44)

AuxInfo 1/1/N:1,2,5,6,7,8,3,4,33,34,35,36,29,30,31,32,9,10,11,12,37,38,13,14,15,16,19,20,17,18,21,22,25,26,23,24,27,28,39,45,40,46,47,48,43,44,41,42,51,52,49,50,55,56,53,54/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)(55,56)/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)(55,56)/rA:96nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;;;;s9s11;s10s12;s1d9;s2d10;s3d13;s4d14;s5d6;s7d8;d11;d12;s21;s22;;;;;;;;;s29;s30;s31;s32;s25;s26;w27;w28;s23s29s30;s24s31s32;s25s33s34;s26s35s36;s27;s28;s15s27;s16s28;d23;d24;d25;d26;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;s47;s48;/rC:4.8308,-3.2043,0;11.768,8.2243,0;4.3331,-2.3304,0;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;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;3.3274,-2.3364,0;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;.8674,-1.4976,0;7.8046,6.5176,0;.8674,2.5126,0;7.8046,2.5074,0;4.3256,-5.8074,0;11.2628,10.8274,0;;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;3.3256,-5.806,0;10.2628,10.826,0;.8674,-.4976,0;7.8046,5.5176,0;.8674,1.5126,0;7.8046,3.5074,0;4.8244,-6.6741,0;11.7616,11.6941,0;4.8268,-4.9421,0;11.764,9.9621,0;.0014,-1.9976,0;6.9386,7.0176,0;.0014,3.0126,0;8.6706,2.0074,0;2.6534,-1.5881,0;9.5906,6.6081,0;2.5995,3.5126,0;6.0726,1.5074,0;5.3308,-3.2057,0;12.268,8.2257,0;4.583,-1.8973,0;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;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;3.075,-6.2387,0;10.0122,11.2587,0;4.5738,-7.1068,0;5.3244,-6.6748,0;11.511,12.1268,0;12.2616,11.6948,0;5.3268,-4.9428,0;12.264,9.9628,0;

Duplicates CHEMBL111400_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111400_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111400_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111400_s0_p0.sdf

Formula	C₃₈H₄₀N₁₀O₈
MW	764.8
InChIKey	RNOSLBKUOATLNM-YGQVHJQPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	56
Number_Rings	7
Number_Bonds	102
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	18
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-2.15
logP	4.0142
PSA	249.78
MR	221.095
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.42553
PM7_Total_Energy_ev	-9427.2098
PM7_Electronic_Energy_ev	-92641.81038
PM7_Dipole_Debye	7.81694
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.74
PM7_LUMO_Energy_ev	-1.257
PM7_COSMO_Area_square_ang	758.84
PM7_COSMO_Volue_cubic_ang	869.24
PM7_Electron_Affinity_ev	1.257
PM7_Ionization_Energy_ev	8.74
PM7_Energy_Gap_ev	7.483
PM7_Global_Hardness_ev	3.7415
PM7_Global_Softness_ev	0.26727248429774153
PM7_Chemical_Potential_ev	-4.9985
PM7_Electronigativity_ev	4.9985
PM7_Back_Donation_Energy_ev	-0.935375
PM7_Electrophilicity_ev	3.3389018107710813
OPENEYE_Name	1-[2-[4-[2-[4-[2-[4-(5-guanidinobenzofuran-2-carbonyl)piperazin-1-yl]-2-oxo-ethoxy]phenoxy]acetyl]piperazine-1-carbonyl]benzofuran-5-yl]guanidine
SMILES	c1cc2c(cc1NC(=N)N)cc(o2)C(=O)N3CCN(CC3)C(=O)COc4ccc(cc4)OCC(=O)N5CCN(CC5)C(=O)c6cc7cc(ccc7o6)NC(=N)N
Canonical_SMILES	NC(=N)Nc1ccc2c(c1)cc(o2)C(=O)N1CCN(CC1)C(=O)COc1ccc(cc1)OCC(=O)N1CCN(CC1)C(=O)c1cc2c(o1)ccc(c2)NC(=N)N
InChI	1/C38H40N10O8/c39-37(40)43-25-1-7-29-23(17-25)19-31(55-29)35(51)47-13-9-45(10-14-47)33(49)21-53-27-3-5-28(6-4-27)54-22-34(50)46-11-15-48(16-12-46)36(52)32-20-24-18-26(44-38(41)42)2-8-30(24)56-32/h1-8,17-20H,9-16,21-22H2,(H4,39,40,43)(H4,41,42,44)/f/h39,41,43-44H,40,42H2
InChI_3D	1S/C38H40N10O8/c39-37(40)43-25-1-7-29-23(17-25)19-31(55-29)35(51)47-13-9-45(10-14-47)33(49)21-53-27-3-5-28(6-4-27)54-22-34(50)46-11-15-48(16-12-46)36(52)32-20-24-18-26(44-38(41)42)2-8-30(24)56-32/h1-8,17-20H,9-16,21-22H2,(H4,39,40,43)(H4,41,42,44)
AuxInfo	1/1/N:1,2,5,6,7,8,3,4,33,34,35,36,29,30,31,32,9,10,11,12,37,38,13,14,15,16,19,20,17,18,21,22,25,26,23,24,27,28,39,45,40,46,47,48,43,44,41,42,51,52,49,50,55,56,53,54/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)(55,56)/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)(55,56)/rA:96nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;;;;s9s11;s10s12;s1d9;s2d10;s3d13;s4d14;s5d6;s7d8;d11;d12;s21;s22;;;;;;;;;s29;s30;s31;s32;s25;s26;w27;w28;s23s29s30;s24s31s32;s25s33s34;s26s35s36;s27;s28;s15s27;s16s28;d23;d24;d25;d26;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;s47;s48;/rC:4.8308,-3.2043,0;11.768,8.2243,0;4.3331,-2.3304,0;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;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;3.3274,-2.3364,0;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;.8674,-1.4976,0;7.8046,6.5176,0;.8674,2.5126,0;7.8046,2.5074,0;4.3256,-5.8074,0;11.2628,10.8274,0;;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;3.3256,-5.806,0;10.2628,10.826,0;.8674,-.4976,0;7.8046,5.5176,0;.8674,1.5126,0;7.8046,3.5074,0;4.8244,-6.6741,0;11.7616,11.6941,0;4.8268,-4.9421,0;11.764,9.9621,0;.0014,-1.9976,0;6.9386,7.0176,0;.0014,3.0126,0;8.6706,2.0074,0;2.6534,-1.5881,0;9.5906,6.6081,0;2.5995,3.5126,0;6.0726,1.5074,0;5.3308,-3.2057,0;12.268,8.2257,0;4.583,-1.8973,0;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;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;3.075,-6.2387,0;10.0122,11.2587,0;4.5738,-7.1068,0;5.3244,-6.6748,0;11.511,12.1268,0;12.2616,11.6948,0;5.3268,-4.9428,0;12.264,9.9628,0;
Duplicates	CHEMBL111400_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111400_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111400_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111400_s0_p0.sdf