CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106296_s0_p0_t1 (6619)

Formula C₄₂H₆₆N₈O₆

MW 779.03

InChIKey RFPXODBPOYUIKB-RWNRDJLBNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 122

Number_Heavy_Atoms 56

Number_Rings 3

Number_Bonds 124

Rotat_Bonds 26

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 14

HB_Donor 6

HB_Acceptor 2

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 1.96

logP 7.7608

PSA 218.92

MR 225.293

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.6685

PM7_Total_Energy_ev -9297.05834

PM7_Electronic_Energy_ev -130256.29665

PM7_Dipole_Debye 4.81288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.753

PM7_LUMO_Energy_ev -4.322

PM7_COSMO_Area_square_ang 675.05

PM7_COSMO_Volue_cubic_ang 1033.45

PM7_Electron_Affinity_ev 4.322

PM7_Ionization_Energy_ev 12.753

PM7_Energy_Gap_ev 8.431

PM7_Global_Hardness_ev 4.2155

PM7_Global_Softness_ev 0.23721978412999645

PM7_Chemical_Potential_ev -8.5375

PM7_Electronigativity_ev 8.5375

PM7_Back_Donation_Energy_ev -1.053875

PM7_Electrophilicity_ev 8.645345303048273

OPENEYE_Name (~{Z})-[amino-[4-[[(1~{R},2~{S},3~{S},4~{S})-2-[4-[[(~{Z})-amino(3-methylbut-2-enyliminio)methyl]amino]butylcarbamoyl]-3,4-bis(3,4-dimethoxyphenyl)cyclobutanecarbonyl]amino]butylamino]methylene]-(3-methylbut-2-enyl)ammonium

SMILES c1cc(c(cc1C2C(C(C2C(=O)NCCCCNC(=[NH+]CC=C(C)C)N)C(=O)NCCCCNC(=[NH+]CC=C(C)C)N)c3ccc(c(c3)OC)OC)OC)OC

Canonical_SMILES COc1cc(ccc1OC)[C@@H]1[C@H](C(=O)NCCCCN/C(=[NH]CC=C(C)C)/N)[C@@H]([C@H]1c1ccc(c(c1)OC)OC)C(=O)NCCCCN/C(=[NH]CC=C(C)C)/N

InChI 1/C42H64N8O6/c1-27(2)17-23-49-41(43)47-21-11-9-19-45-39(51)37-35(29-13-15-31(53-5)33(25-29)55-7)36(30-14-16-32(54-6)34(26-30)56-8)38(37)40(52)46-20-10-12-22-48-42(44)50-24-18-28(3)4/h13-18,25-26,35-38H,9-12,19-24H2,1-8H3,(H,45,51)(H,46,52)(H3,43,47,49)(H3,44,48,50)/p+2/fC42H66N8O6/h45-50H,43-44H2/q+2

InChI_3D 1S/C42H66N8O6/c1-27(2)17-23-49-41(43)47-21-11-9-19-45-39(51)37-35(29-13-15-31(53-5)33(25-29)55-7)36(30-14-16-32(54-6)34(26-30)56-8)38(37)40(52)46-20-10-12-22-48-42(44)50-24-18-28(3)4/h13-18,25-26,35-38,47-50H,9-12,19-24,43-44H2,1-8H3,(H,45,51)(H,46,52)/b49-41-,50-42-/t35-,36-,37-,38+/m0/s1

AuxInfo 1/1/N:25,26,27,28,29,30,31,32,35,36,37,38,1,2,3,4,13,14,39,40,41,42,33,34,5,6,15,16,7,8,9,10,11,12,21,22,23,24,17,18,19,20,43,44,45,46,47,48,49,50,51,52,53,54,55,56/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)/gE:(1,2)(3,4)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;d13;d14;;;;;s7;s8s21;s17s21;s18s22s23;s15;s15;s16;s16;;;;;s13;s14;;;s35;s36;s35;s36;s37;s38;s19;s20;s17s39;s18s40;s19s41;s20s42;w19s33;w20s34;d17;d18;s9s29;s10s30;s11s31;s12s32;s1;s2;s3;s4;s5;s6;s13;s14;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s46;s47;s48;s49;s50;/rC:;.7209,-2.0193,0;-.8675,.4975,0;.2158,-2.8824,0;.8675,1.5027,0;2.221,-2.8913,0;.8675,.4975,0;1.7209,-2.0193,0;-.8675,1.5027,0;.7159,-3.7544,0;0,2.0104,0;1.721,-3.7633,0;8.2441,7.781,0;6.3399,-4.5194,0;8.7428,6.9143,0;5.4731,-5.0182,0;2.7353,1.7268,0;4.6136,-.5169,0;5.7428,6.9186,0;8.9372,-5.0232,0;1.7328,-.0038,0;2.5981,-.505,0;2.2341,.8615,0;3.0994,.3603,0;9.7428,6.9128,0;8.2416,6.049,0;4.6078,-4.5169,0;5.4717,-6.0182,0;-2.3886,3.3732,0;-.7891,-4.6116,0;.866,3.5104,0;1.716,-5.4953,0;7.2441,7.7825,0;7.2052,-5.0207,0;4.7378,3.456,0;6.3428,-2.5194,0;5.2391,4.3213,0;7.2081,-3.0207,0;4.2366,2.5907,0;5.4775,-2.0182,0;5.7403,5.1866,0;8.0734,-3.5219,0;4.7428,6.9201,0;9.8025,-5.5244,0;3.7353,1.7254,0;4.6122,-1.5169,0;6.2416,6.0519,0;8.9387,-4.0232,0;6.2441,7.7839,0;8.0705,-5.5219,0;2.2366,2.5936,0;5.4804,-.0182,0;-2.3856,2.3732,0;.2108,-4.6175,0;0,3.0104,0;2.2185,-4.6307,0;0,-.5,0;.4721,-1.5855,0;-1.3001,.2469,0;-.2842,-2.8802,0;1.3012,1.7514,0;2.721,-2.8912,0;8.4947,8.2137,0;6.3406,-4.0194,0;1.4822,-.4364,0;3.0307,-.7556,0;1.8014,1.1122,0;3.35,.7929,0;9.7436,7.4128,0;9.7421,6.4128,0;10.2428,6.9121,0;8.6742,5.7984,0;7.8089,6.2996,0;7.991,5.6163,0;4.8585,-4.0843,0;4.3572,-4.9496,0;4.1752,-4.2663,0;4.9717,-6.0174,0;5.9717,-6.0189,0;5.4709,-6.5182,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;-.7862,-4.1116,0;-.7921,-5.1116,0;-1.2891,-4.6087,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.2837,-5.244,0;2.1483,-5.7466,0;1.4647,-5.9276,0;7.2434,7.2825,0;7.2448,8.2825,0;6.9545,-5.4533,0;7.4558,-4.588,0;5.1705,3.2054,0;4.3052,3.7066,0;6.5934,-2.0868,0;6.0921,-2.9521,0;4.8064,4.5719,0;5.6717,4.0707,0;6.9574,-3.4533,0;7.4587,-2.588,0;3.8039,2.8413,0;4.6692,2.3401,0;5.7281,-1.5855,0;5.2268,-2.4508,0;5.3077,5.4372,0;6.173,4.936,0;7.8227,-3.9546,0;8.324,-3.0893,0;4.4935,7.3535,0;4.4922,6.4874,0;9.8018,-6.0244,0;10.2359,-5.2751,0;3.9847,1.292,0;4.1788,-1.7663,0;6.7416,6.0512,0;9.372,-3.7738,0;5.9947,8.2173,0;8.0697,-6.0219,0;

Duplicates CHEMBL106296_s0_p0_t1;CHEMBL106296_s0_p7_t0;CHEMBL106296_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106296_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106296_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106296_s0_p0_t1.sdf

Formula	C₄₂H₆₆N₈O₆
MW	779.03
InChIKey	RFPXODBPOYUIKB-RWNRDJLBNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	122
Number_Heavy_Atoms	56
Number_Rings	3
Number_Bonds	124
Rotat_Bonds	26
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	14
HB_Donor	6
HB_Acceptor	2
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	1.96
logP	7.7608
PSA	218.92
MR	225.293
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.6685
PM7_Total_Energy_ev	-9297.05834
PM7_Electronic_Energy_ev	-130256.29665
PM7_Dipole_Debye	4.81288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.753
PM7_LUMO_Energy_ev	-4.322
PM7_COSMO_Area_square_ang	675.05
PM7_COSMO_Volue_cubic_ang	1033.45
PM7_Electron_Affinity_ev	4.322
PM7_Ionization_Energy_ev	12.753
PM7_Energy_Gap_ev	8.431
PM7_Global_Hardness_ev	4.2155
PM7_Global_Softness_ev	0.23721978412999645
PM7_Chemical_Potential_ev	-8.5375
PM7_Electronigativity_ev	8.5375
PM7_Back_Donation_Energy_ev	-1.053875
PM7_Electrophilicity_ev	8.645345303048273
OPENEYE_Name	(~{Z})-[amino-[4-[[(1~{R},2~{S},3~{S},4~{S})-2-[4-[[(~{Z})-amino(3-methylbut-2-enyliminio)methyl]amino]butylcarbamoyl]-3,4-bis(3,4-dimethoxyphenyl)cyclobutanecarbonyl]amino]butylamino]methylene]-(3-methylbut-2-enyl)ammonium
SMILES	c1cc(c(cc1C2C(C(C2C(=O)NCCCCNC(=[NH+]CC=C(C)C)N)C(=O)NCCCCNC(=[NH+]CC=C(C)C)N)c3ccc(c(c3)OC)OC)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)[C@@H]1[C@H](C(=O)NCCCCN/C(=[NH]CC=C(C)C)/N)[C@@H]([C@H]1c1ccc(c(c1)OC)OC)C(=O)NCCCCN/C(=[NH]CC=C(C)C)/N
InChI	1/C42H64N8O6/c1-27(2)17-23-49-41(43)47-21-11-9-19-45-39(51)37-35(29-13-15-31(53-5)33(25-29)55-7)36(30-14-16-32(54-6)34(26-30)56-8)38(37)40(52)46-20-10-12-22-48-42(44)50-24-18-28(3)4/h13-18,25-26,35-38H,9-12,19-24H2,1-8H3,(H,45,51)(H,46,52)(H3,43,47,49)(H3,44,48,50)/p+2/fC42H66N8O6/h45-50H,43-44H2/q+2
InChI_3D	1S/C42H66N8O6/c1-27(2)17-23-49-41(43)47-21-11-9-19-45-39(51)37-35(29-13-15-31(53-5)33(25-29)55-7)36(30-14-16-32(54-6)34(26-30)56-8)38(37)40(52)46-20-10-12-22-48-42(44)50-24-18-28(3)4/h13-18,25-26,35-38,47-50H,9-12,19-24,43-44H2,1-8H3,(H,45,51)(H,46,52)/b49-41-,50-42-/t35-,36-,37-,38+/m0/s1
AuxInfo	1/1/N:25,26,27,28,29,30,31,32,35,36,37,38,1,2,3,4,13,14,39,40,41,42,33,34,5,6,15,16,7,8,9,10,11,12,21,22,23,24,17,18,19,20,43,44,45,46,47,48,49,50,51,52,53,54,55,56/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)/gE:(1,2)(3,4)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;d13;d14;;;;;s7;s8s21;s17s21;s18s22s23;s15;s15;s16;s16;;;;;s13;s14;;;s35;s36;s35;s36;s37;s38;s19;s20;s17s39;s18s40;s19s41;s20s42;w19s33;w20s34;d17;d18;s9s29;s10s30;s11s31;s12s32;s1;s2;s3;s4;s5;s6;s13;s14;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s46;s47;s48;s49;s50;/rC:;.7209,-2.0193,0;-.8675,.4975,0;.2158,-2.8824,0;.8675,1.5027,0;2.221,-2.8913,0;.8675,.4975,0;1.7209,-2.0193,0;-.8675,1.5027,0;.7159,-3.7544,0;0,2.0104,0;1.721,-3.7633,0;8.2441,7.781,0;6.3399,-4.5194,0;8.7428,6.9143,0;5.4731,-5.0182,0;2.7353,1.7268,0;4.6136,-.5169,0;5.7428,6.9186,0;8.9372,-5.0232,0;1.7328,-.0038,0;2.5981,-.505,0;2.2341,.8615,0;3.0994,.3603,0;9.7428,6.9128,0;8.2416,6.049,0;4.6078,-4.5169,0;5.4717,-6.0182,0;-2.3886,3.3732,0;-.7891,-4.6116,0;.866,3.5104,0;1.716,-5.4953,0;7.2441,7.7825,0;7.2052,-5.0207,0;4.7378,3.456,0;6.3428,-2.5194,0;5.2391,4.3213,0;7.2081,-3.0207,0;4.2366,2.5907,0;5.4775,-2.0182,0;5.7403,5.1866,0;8.0734,-3.5219,0;4.7428,6.9201,0;9.8025,-5.5244,0;3.7353,1.7254,0;4.6122,-1.5169,0;6.2416,6.0519,0;8.9387,-4.0232,0;6.2441,7.7839,0;8.0705,-5.5219,0;2.2366,2.5936,0;5.4804,-.0182,0;-2.3856,2.3732,0;.2108,-4.6175,0;0,3.0104,0;2.2185,-4.6307,0;0,-.5,0;.4721,-1.5855,0;-1.3001,.2469,0;-.2842,-2.8802,0;1.3012,1.7514,0;2.721,-2.8912,0;8.4947,8.2137,0;6.3406,-4.0194,0;1.4822,-.4364,0;3.0307,-.7556,0;1.8014,1.1122,0;3.35,.7929,0;9.7436,7.4128,0;9.7421,6.4128,0;10.2428,6.9121,0;8.6742,5.7984,0;7.8089,6.2996,0;7.991,5.6163,0;4.8585,-4.0843,0;4.3572,-4.9496,0;4.1752,-4.2663,0;4.9717,-6.0174,0;5.9717,-6.0189,0;5.4709,-6.5182,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;-.7862,-4.1116,0;-.7921,-5.1116,0;-1.2891,-4.6087,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.2837,-5.244,0;2.1483,-5.7466,0;1.4647,-5.9276,0;7.2434,7.2825,0;7.2448,8.2825,0;6.9545,-5.4533,0;7.4558,-4.588,0;5.1705,3.2054,0;4.3052,3.7066,0;6.5934,-2.0868,0;6.0921,-2.9521,0;4.8064,4.5719,0;5.6717,4.0707,0;6.9574,-3.4533,0;7.4587,-2.588,0;3.8039,2.8413,0;4.6692,2.3401,0;5.7281,-1.5855,0;5.2268,-2.4508,0;5.3077,5.4372,0;6.173,4.936,0;7.8227,-3.9546,0;8.324,-3.0893,0;4.4935,7.3535,0;4.4922,6.4874,0;9.8018,-6.0244,0;10.2359,-5.2751,0;3.9847,1.292,0;4.1788,-1.7663,0;6.7416,6.0512,0;9.372,-3.7738,0;5.9947,8.2173,0;8.0697,-6.0219,0;
Duplicates	CHEMBL106296_s0_p0_t1;CHEMBL106296_s0_p7_t0;CHEMBL106296_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106296_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106296_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106296_s0_p0_t1.sdf