CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111400_s0_p7 (12416)

Formula C₃₈H₄₂N₁₀O₈

MW 766.81

InChIKey RNOSLBKUOATLNM-WJWAUZMHNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 98

Number_Heavy_Atoms 56

Number_Rings 7

Number_Bonds 104

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 18

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -2.15

logP 4.4426

PSA 254.12

MR 223.02

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 202.02285

PM7_Total_Energy_ev -9441.82792

PM7_Electronic_Energy_ev -92997.22502

PM7_Dipole_Debye 4.63982

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.802

PM7_LUMO_Energy_ev -5.183

PM7_COSMO_Area_square_ang 762.28

PM7_COSMO_Volue_cubic_ang 872.46

PM7_Electron_Affinity_ev 5.183

PM7_Ionization_Energy_ev 10.802

PM7_Energy_Gap_ev 5.619

PM7_Global_Hardness_ev 2.8095

PM7_Global_Softness_ev 0.3559352197899982

PM7_Chemical_Potential_ev -7.9925

PM7_Electronigativity_ev 7.9925

PM7_Back_Donation_Energy_ev -0.702375

PM7_Electrophilicity_ev 11.3685809307706

OPENEYE_Name [amino-[[2-[4-[2-[4-[2-[4-[5-[[amino(azaniumylidene)methyl]amino]benzofuran-2-carbonyl]piperazin-1-yl]-2-oxo-ethoxy]phenoxy]acetyl]piperazine-1-carbonyl]benzofuran-5-yl]amino]methylene]ammonium

SMILES c1cc2c(cc1NC(=[NH2+])N)cc(o2)C(=O)N3CCN(CC3)C(=O)COc4ccc(cc4)OCC(=O)N5CCN(CC5)C(=O)c6cc7cc(ccc7o6)NC(=[NH2+])N

Canonical_SMILES NC(=[NH2])Nc1ccc2c(c1)cc(o2)C(=O)N1CCN(CC1)C(=O)COc1ccc(cc1)OCC(=O)N1CCN(CC1)C(=O)c1cc2c(o1)ccc(c2)NC(=[NH2])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)/p+2/fC38H42N10O8/h43-44H,39-42H2/q+2

InChI_3D 1S/C38H42N10O8/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/h1-8,17-20,43-44H,9-16,21-22,39-42H2

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:m/rA:98nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;;;;s9s11;s10s12;s1d9;s2d10;s3d13;s4d14;s5d6;s7d8;d11;d12;s21;s22;;;;;;;;;s29;s30;s31;s32;s25;s26;d27;d28;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;s39;s40;/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;.8674,-1.4976,0;7.8046,6.5176,0;.8674,2.5126,0;7.8046,2.5074,0;7.0789,-2.3365,0;11.6369,11.4774,0;;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;6.5777,-1.4712,0;10.6369,11.4761,0;.8674,-.4976,0;7.8046,5.5176,0;.8674,1.5126,0;7.8046,3.5074,0;8.0789,-2.3351,0;12.1357,12.3442,0;6.5801,-3.2033,0;12.1381,10.6121,0;.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;1.4834,3.4456,0;1.9834,2.5796,0;7.1886,1.5744,0;6.6886,2.4404,0;6.0777,-1.4719,0;10.3875,11.0427,0;8.3283,-1.9018,0;8.3295,-2.7678,0;11.8851,12.7768,0;12.6357,12.3448,0;6.8307,-3.6359,0;12.6381,10.6128,0;6.8271,-1.0378,0;10.3863,11.9087,0;

Duplicates CHEMBL111400_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111400_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111400_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111400_s0_p7.sdf

Formula	C₃₈H₄₂N₁₀O₈
MW	766.81
InChIKey	RNOSLBKUOATLNM-WJWAUZMHNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	98
Number_Heavy_Atoms	56
Number_Rings	7
Number_Bonds	104
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	18
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-2.15
logP	4.4426
PSA	254.12
MR	223.02
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	202.02285
PM7_Total_Energy_ev	-9441.82792
PM7_Electronic_Energy_ev	-92997.22502
PM7_Dipole_Debye	4.63982
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.802
PM7_LUMO_Energy_ev	-5.183
PM7_COSMO_Area_square_ang	762.28
PM7_COSMO_Volue_cubic_ang	872.46
PM7_Electron_Affinity_ev	5.183
PM7_Ionization_Energy_ev	10.802
PM7_Energy_Gap_ev	5.619
PM7_Global_Hardness_ev	2.8095
PM7_Global_Softness_ev	0.3559352197899982
PM7_Chemical_Potential_ev	-7.9925
PM7_Electronigativity_ev	7.9925
PM7_Back_Donation_Energy_ev	-0.702375
PM7_Electrophilicity_ev	11.3685809307706
OPENEYE_Name	[amino-[[2-[4-[2-[4-[2-[4-[5-[[amino(azaniumylidene)methyl]amino]benzofuran-2-carbonyl]piperazin-1-yl]-2-oxo-ethoxy]phenoxy]acetyl]piperazine-1-carbonyl]benzofuran-5-yl]amino]methylene]ammonium
SMILES	c1cc2c(cc1NC(=[NH2+])N)cc(o2)C(=O)N3CCN(CC3)C(=O)COc4ccc(cc4)OCC(=O)N5CCN(CC5)C(=O)c6cc7cc(ccc7o6)NC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])Nc1ccc2c(c1)cc(o2)C(=O)N1CCN(CC1)C(=O)COc1ccc(cc1)OCC(=O)N1CCN(CC1)C(=O)c1cc2c(o1)ccc(c2)NC(=[NH2])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)/p+2/fC38H42N10O8/h43-44H,39-42H2/q+2
InChI_3D	1S/C38H42N10O8/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/h1-8,17-20,43-44H,9-16,21-22,39-42H2
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:m/rA:98nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;;;;s9s11;s10s12;s1d9;s2d10;s3d13;s4d14;s5d6;s7d8;d11;d12;s21;s22;;;;;;;;;s29;s30;s31;s32;s25;s26;d27;d28;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;s39;s40;/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;.8674,-1.4976,0;7.8046,6.5176,0;.8674,2.5126,0;7.8046,2.5074,0;7.0789,-2.3365,0;11.6369,11.4774,0;;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;6.5777,-1.4712,0;10.6369,11.4761,0;.8674,-.4976,0;7.8046,5.5176,0;.8674,1.5126,0;7.8046,3.5074,0;8.0789,-2.3351,0;12.1357,12.3442,0;6.5801,-3.2033,0;12.1381,10.6121,0;.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;1.4834,3.4456,0;1.9834,2.5796,0;7.1886,1.5744,0;6.6886,2.4404,0;6.0777,-1.4719,0;10.3875,11.0427,0;8.3283,-1.9018,0;8.3295,-2.7678,0;11.8851,12.7768,0;12.6357,12.3448,0;6.8307,-3.6359,0;12.6381,10.6128,0;6.8271,-1.0378,0;10.3863,11.9087,0;
Duplicates	CHEMBL111400_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111400_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111400_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111400_s0_p7.sdf