CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106296_s0_p0_t0 (6618)

Formula C₄₂H₆₄N₈O₆

MW 777.02

InChIKey RFPXODBPOYUIKB-JMKHONBRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 56

Number_Rings 3

Number_Bonds 122

Rotat_Bonds 26

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 14

HB_Donor 6

HB_Acceptor 2

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 1.96

logP 7.3324

PSA 195.94

MR 223.368

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.27075

PM7_Total_Energy_ev -9281.30103

PM7_Electronic_Energy_ev -124768.84246

PM7_Dipole_Debye 9.77366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.44

PM7_LUMO_Energy_ev 0.262

PM7_COSMO_Area_square_ang 706.31

PM7_COSMO_Volue_cubic_ang 1048.06

PM7_Electron_Affinity_ev -0.262

PM7_Ionization_Energy_ev 8.44

PM7_Energy_Gap_ev 8.702

PM7_Global_Hardness_ev 4.351

PM7_Global_Softness_ev 0.22983222247759136

PM7_Chemical_Potential_ev -4.089

PM7_Electronigativity_ev 4.089

PM7_Back_Donation_Energy_ev -1.08775

PM7_Electrophilicity_ev 1.9213883015398758

OPENEYE_Name (1~{R},2~{S},3~{S},4~{S})-~{N}1,~{N}2-bis[4-[(~{E})-[amino-(3-methylbut-2-enylamino)methylene]amino]butyl]-3,4-bis(3,4-dimethoxyphenyl)cyclobutane-1,2-dicarboxamide

SMILES c1cc(c(cc1C2C(C(C2C(=O)NCCCCN=C(N)NCC=C(C)C)C(=O)NCCCCN=C(N)NCC=C(C)C)c3ccc(c(c3)OC)OC)OC)OC

Canonical_SMILES COc1cc(ccc1OC)[C@@H]1[C@H](C(=O)NCCCC/N=C(/NCC=C(C)C)N)[C@@H]([C@H]1c1ccc(c(c1)OC)OC)C(=O)NCCCC/N=C(/NCC=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)/f/h45-46,49-50H,43-44H2

InChI_3D 1S/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)/t35-,36-,37-,38+/m0/s1

AuxInfo 1/1/N:25,26,27,28,29,30,31,32,37,38,35,36,1,2,3,4,13,14,41,42,39,40,33,34,5,6,15,16,7,8,9,10,11,12,21,22,23,24,17,18,19,20,45,46,47,48,43,44,49,50,51,52,53,54,55,56/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:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;w19s39;w20s40;s19;s20;s17s41;s18s42;s19s33;s20s34;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;s45;s45;s46;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;5.615,4.9703,0;8.2868,-5.6472,0;6.1138,4.1035,0;7.42,-6.146,0;3.1113,2.3758,0;3.9647,-.141,0;6.1188,7.5676,0;9.1564,-3.1485,0;1.7328,-.0038,0;2.5981,-.505,0;2.2341,.8615,0;3.0994,.3603,0;5.6125,3.2382,0;7.1138,4.1021,0;6.5547,-5.6447,0;7.4186,-7.146,0;-2.3886,3.3732,0;-.7891,-4.6116,0;.866,4.2604,0;1.716,-5.4953,0;6.1163,5.8356,0;8.2882,-4.6472,0;4.1163,5.8385,0;7.4273,-1.146,0;3.615,4.9732,0;6.562,-.6447,0;4.6175,6.7038,0;8.2926,-1.6472,0;3.1138,4.1079,0;5.6967,-.1435,0;5.1188,7.5691,0;9.1579,-2.1485,0;6.62,8.4329,0;10.0217,-3.6498,0;2.6125,3.2426,0;4.8314,.3578,0;6.6175,6.7009,0;8.2897,-3.6472,0;4.1113,2.3744,0;3.9632,-1.141,0;-2.3856,2.3732,0;.2108,-4.6175,0;0,3.7604,0;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;5.115,4.971,0;8.7194,-5.8979,0;1.4822,-.4364,0;3.0307,-.7556,0;1.8014,1.1122,0;3.35,.7929,0;5.1799,3.4888,0;6.0452,2.9876,0;5.3619,2.8056,0;7.113,3.6021,0;7.1145,4.6021,0;7.6138,4.1013,0;6.8054,-5.2121,0;6.3041,-6.0774,0;6.1221,-5.3941,0;6.9186,-7.1453,0;7.9186,-7.1467,0;7.4179,-7.646,0;-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;1.116,3.8274,0;1.299,4.5104,0;.616,4.6934,0;1.2837,-5.244,0;2.1483,-5.7466,0;1.4647,-5.9276,0;5.6836,6.0862,0;6.5489,5.5849,0;8.7882,-4.648,0;7.7882,-4.6465,0;3.6836,6.0891,0;4.5489,5.5878,0;7.6779,-.7133,0;7.1767,-1.5786,0;4.0477,4.7225,0;3.1824,5.2238,0;6.8126,-.2121,0;6.3114,-1.0774,0;4.1849,6.9544,0;5.0502,6.4531,0;8.5432,-1.2146,0;8.042,-2.0799,0;3.5464,3.8572,0;2.6811,4.3585,0;5.4461,-.5761,0;5.9473,.2892,0;6.3707,8.8663,0;7.12,8.4322,0;10.4551,-3.4004,0;10.021,-4.1498,0;2.1125,3.2433,0;4.8321,.8578,0;7.1175,6.7001,0;7.857,-3.3966,0;

Duplicates CHEMBL106296_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106296_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106296_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106296_s0_p0_t0.sdf

Formula	C₄₂H₆₄N₈O₆
MW	777.02
InChIKey	RFPXODBPOYUIKB-JMKHONBRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	56
Number_Rings	3
Number_Bonds	122
Rotat_Bonds	26
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	14
HB_Donor	6
HB_Acceptor	2
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	1.96
logP	7.3324
PSA	195.94
MR	223.368
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.27075
PM7_Total_Energy_ev	-9281.30103
PM7_Electronic_Energy_ev	-124768.84246
PM7_Dipole_Debye	9.77366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.44
PM7_LUMO_Energy_ev	0.262
PM7_COSMO_Area_square_ang	706.31
PM7_COSMO_Volue_cubic_ang	1048.06
PM7_Electron_Affinity_ev	-0.262
PM7_Ionization_Energy_ev	8.44
PM7_Energy_Gap_ev	8.702
PM7_Global_Hardness_ev	4.351
PM7_Global_Softness_ev	0.22983222247759136
PM7_Chemical_Potential_ev	-4.089
PM7_Electronigativity_ev	4.089
PM7_Back_Donation_Energy_ev	-1.08775
PM7_Electrophilicity_ev	1.9213883015398758
OPENEYE_Name	(1~{R},2~{S},3~{S},4~{S})-~{N}1,~{N}2-bis[4-[(~{E})-[amino-(3-methylbut-2-enylamino)methylene]amino]butyl]-3,4-bis(3,4-dimethoxyphenyl)cyclobutane-1,2-dicarboxamide
SMILES	c1cc(c(cc1C2C(C(C2C(=O)NCCCCN=C(N)NCC=C(C)C)C(=O)NCCCCN=C(N)NCC=C(C)C)c3ccc(c(c3)OC)OC)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)[C@@H]1[C@H](C(=O)NCCCC/N=C(/NCC=C(C)C)N)[C@@H]([C@H]1c1ccc(c(c1)OC)OC)C(=O)NCCCC/N=C(/NCC=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)/f/h45-46,49-50H,43-44H2
InChI_3D	1S/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)/t35-,36-,37-,38+/m0/s1
AuxInfo	1/1/N:25,26,27,28,29,30,31,32,37,38,35,36,1,2,3,4,13,14,41,42,39,40,33,34,5,6,15,16,7,8,9,10,11,12,21,22,23,24,17,18,19,20,45,46,47,48,43,44,49,50,51,52,53,54,55,56/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:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;w19s39;w20s40;s19;s20;s17s41;s18s42;s19s33;s20s34;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;s45;s45;s46;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;5.615,4.9703,0;8.2868,-5.6472,0;6.1138,4.1035,0;7.42,-6.146,0;3.1113,2.3758,0;3.9647,-.141,0;6.1188,7.5676,0;9.1564,-3.1485,0;1.7328,-.0038,0;2.5981,-.505,0;2.2341,.8615,0;3.0994,.3603,0;5.6125,3.2382,0;7.1138,4.1021,0;6.5547,-5.6447,0;7.4186,-7.146,0;-2.3886,3.3732,0;-.7891,-4.6116,0;.866,4.2604,0;1.716,-5.4953,0;6.1163,5.8356,0;8.2882,-4.6472,0;4.1163,5.8385,0;7.4273,-1.146,0;3.615,4.9732,0;6.562,-.6447,0;4.6175,6.7038,0;8.2926,-1.6472,0;3.1138,4.1079,0;5.6967,-.1435,0;5.1188,7.5691,0;9.1579,-2.1485,0;6.62,8.4329,0;10.0217,-3.6498,0;2.6125,3.2426,0;4.8314,.3578,0;6.6175,6.7009,0;8.2897,-3.6472,0;4.1113,2.3744,0;3.9632,-1.141,0;-2.3856,2.3732,0;.2108,-4.6175,0;0,3.7604,0;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;5.115,4.971,0;8.7194,-5.8979,0;1.4822,-.4364,0;3.0307,-.7556,0;1.8014,1.1122,0;3.35,.7929,0;5.1799,3.4888,0;6.0452,2.9876,0;5.3619,2.8056,0;7.113,3.6021,0;7.1145,4.6021,0;7.6138,4.1013,0;6.8054,-5.2121,0;6.3041,-6.0774,0;6.1221,-5.3941,0;6.9186,-7.1453,0;7.9186,-7.1467,0;7.4179,-7.646,0;-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;1.116,3.8274,0;1.299,4.5104,0;.616,4.6934,0;1.2837,-5.244,0;2.1483,-5.7466,0;1.4647,-5.9276,0;5.6836,6.0862,0;6.5489,5.5849,0;8.7882,-4.648,0;7.7882,-4.6465,0;3.6836,6.0891,0;4.5489,5.5878,0;7.6779,-.7133,0;7.1767,-1.5786,0;4.0477,4.7225,0;3.1824,5.2238,0;6.8126,-.2121,0;6.3114,-1.0774,0;4.1849,6.9544,0;5.0502,6.4531,0;8.5432,-1.2146,0;8.042,-2.0799,0;3.5464,3.8572,0;2.6811,4.3585,0;5.4461,-.5761,0;5.9473,.2892,0;6.3707,8.8663,0;7.12,8.4322,0;10.4551,-3.4004,0;10.021,-4.1498,0;2.1125,3.2433,0;4.8321,.8578,0;7.1175,6.7001,0;7.857,-3.3966,0;
Duplicates	CHEMBL106296_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106296_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106296_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106296_s0_p0_t0.sdf