CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186654_m1 (2528519)

Formula C₄₀H₆₄N₄O₄

MW 664.97

InChIKey KZUPTKVLDXWKBM-GUVVGCMENA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 112

Number_Heavy_Atoms 48

Number_Rings 2

Number_Bonds 113

Rotat_Bonds 27

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.78

logP 7.1156

PSA 76.66

MR 199.966

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 172.61745

PM7_Total_Energy_ev -7688.63048

PM7_Electronic_Energy_ev -94110.27957

PM7_Dipole_Debye 23.71184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.837

PM7_LUMO_Energy_ev -4.734

PM7_COSMO_Area_square_ang 701.66

PM7_COSMO_Volue_cubic_ang 929.82

PM7_Electron_Affinity_ev 4.734

PM7_Ionization_Energy_ev 11.837

PM7_Energy_Gap_ev 7.103

PM7_Global_Hardness_ev 3.5515

PM7_Global_Softness_ev 0.2815711671124877

PM7_Chemical_Potential_ev -8.2855

PM7_Electronigativity_ev 8.2855

PM7_Back_Donation_Energy_ev -0.887875

PM7_Electrophilicity_ev 9.664861361396593

OPENEYE_Name 3-[[2-[2-allyl-4-[5-allyl-2-[2-[3-[butyl(dimethyl)ammonio]propylamino]-2-oxo-ethoxy]phenyl]phenoxy]acetyl]amino]propyl-butyl-dimethyl-ammonium

SMILES c1cc(c(cc1c2cc(ccc2OCC(=O)NCCC[N+](C)(C)CCCC)CC=C)CC=C)OCC(=O)NCCC[N+](C)(C)CCCC

Canonical_SMILES CCCC[N+](CCCNC(=O)COc1ccc(cc1CC=C)c1cc(CC=C)ccc1OCC(=O)NCCC[N+](CCCC)(C)C)(C)C

InChI 1/C40H62N4O4/c1-9-13-25-43(5,6)27-15-23-41-39(45)31-47-37-22-20-34(30-35(37)18-12-4)36-29-33(17-11-3)19-21-38(36)48-32-40(46)42-24-16-28-44(7,8)26-14-10-2/h11-12,19-22,29-30H,3-4,9-10,13-18,23-28,31-32H2,1-2,5-8H3/p+2/fC40H64N4O4/h41-42H/q+2

InChI_3D 1S/C40H62N4O4/c1-9-13-25-43(5,6)27-15-23-41-39(45)31-47-37-22-20-34(30-35(37)18-12-4)36-29-33(17-11-3)19-21-38(36)48-32-40(46)42-24-16-28-44(7,8)26-14-10-2/h11-12,19-22,29-30H,3-4,9-10,13-18,23-28,31-32H2,1-2,5-8H3/p+2

AuxInfo 1/5/N:20,19,13,14,23,24,21,22,30,29,15,16,32,31,34,33,25,26,2,1,4,3,36,35,38,37,40,39,6,5,28,27,9,7,10,8,12,11,18,17,42,41,44,43,46,45,48,47/E:(5,6)(7,8)/F:m/E:m/CRV:43+1,44+1,45-1,46-1/rA:112nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s6s7;s2d6;s5;s4d8;s3d10;;;d13;d14;;;;;;;;;s9s15;s10s16;s17;s18;s19;s20;s29;s30;;;s33;s34;s31;s32;s33;s34;s17s35;s18s36;s21s22s37s39;s23s24s38s40;d17;d18;s11s27;s12s28;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;/rC:-.8675,.4975,0;-.0089,-3.0051,0;-.8675,1.5027,0;.8631,-2.5051,0;.8675,.4975,0;-.872,-1.5,0;;0,-1,0;-.8721,-2.5001,0;.8675,1.5027,0;.872,-1.5,0;0,2.0104,0;-3.4716,-2.9924,0;3.467,1.995,0;-2.6071,-3.4949,0;2.6025,2.4976,0;3.4685,-2.0077,0;1.7321,4.7604,0;8.934,-1.5597,0;3.1962,11.2245,0;7.7883,-5.5204,0;6.4212,-5.8824,0;6.0622,8.2604,0;5.6962,6.8944,0;-1.7396,-2.9975,0;1.735,2.0001,0;2.604,-1.5051,0;.866,4.2604,0;8.4314,-2.4242,0;3.6962,10.3585,0;7.9289,-3.2888,0;4.1962,9.4925,0;5.1947,-4.0128,0;3.4641,6.7604,0;4.3301,-3.5102,0;2.5981,6.2604,0;7.4263,-4.1533,0;4.6962,8.6264,0;6.0592,-4.5153,0;4.3301,7.2604,0;3.4656,-3.0077,0;1.7321,5.7604,0;6.9238,-5.0179,0;5.1962,7.7604,0;4.336,-1.5102,0;2.5981,4.2604,0;1.7395,-1.0026,0;0,3.7604,0;-1.3001,.2469,0;-.0111,-3.5051,0;-1.3012,1.7514,0;1.2946,-2.7577,0;1.3001,.2469,0;-1.3046,-1.2494,0;-3.9053,-3.2411,0;-3.4701,-2.4924,0;3.9008,2.2438,0;3.4656,1.495,0;-2.6085,-3.9949,0;2.604,2.9976,0;9.3663,-1.811,0;8.5017,-1.3084,0;9.1853,-1.1274,0;2.7631,10.9745,0;3.6292,11.4745,0;2.9462,11.6575,0;7.5371,-5.9527,0;8.2206,-5.7717,0;8.0396,-5.0882,0;5.989,-5.6311,0;6.8535,-6.1337,0;6.17,-6.3147,0;5.8122,8.6934,0;6.3122,7.8274,0;6.4952,8.5104,0;6.1292,7.1444,0;5.2631,6.6444,0;5.9462,6.4614,0;-1.4908,-3.4313,0;-1.9883,-2.5638,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8553,-1.0728,0;2.3527,-1.9374,0;.616,4.6934,0;1.116,3.8274,0;7.9992,-2.173,0;8.8637,-2.6755,0;4.1292,10.6085,0;3.2631,10.1085,0;7.4966,-3.0375,0;8.3612,-3.5401,0;4.6292,9.7425,0;3.7631,9.2425,0;4.9434,-4.445,0;5.446,-3.5805,0;3.2141,7.1934,0;3.7141,6.3274,0;4.5814,-3.0779,0;4.0789,-3.9425,0;2.8481,5.8274,0;2.3481,6.6934,0;6.9941,-3.9021,0;7.8586,-4.4046,0;5.1292,8.8764,0;4.2631,8.3764,0;5.808,-4.9476,0;6.3105,-4.0831,0;4.0801,7.6934,0;4.5801,6.8274,0;3.0318,-3.2564,0;1.299,6.0104,0;

Duplicates CHEMBL5186654_m1;CHEMBL5221996

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186654_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186654_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186654_m1.sdf

Formula	C₄₀H₆₄N₄O₄
MW	664.97
InChIKey	KZUPTKVLDXWKBM-GUVVGCMENA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	112
Number_Heavy_Atoms	48
Number_Rings	2
Number_Bonds	113
Rotat_Bonds	27
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.78
logP	7.1156
PSA	76.66
MR	199.966
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	172.61745
PM7_Total_Energy_ev	-7688.63048
PM7_Electronic_Energy_ev	-94110.27957
PM7_Dipole_Debye	23.71184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.837
PM7_LUMO_Energy_ev	-4.734
PM7_COSMO_Area_square_ang	701.66
PM7_COSMO_Volue_cubic_ang	929.82
PM7_Electron_Affinity_ev	4.734
PM7_Ionization_Energy_ev	11.837
PM7_Energy_Gap_ev	7.103
PM7_Global_Hardness_ev	3.5515
PM7_Global_Softness_ev	0.2815711671124877
PM7_Chemical_Potential_ev	-8.2855
PM7_Electronigativity_ev	8.2855
PM7_Back_Donation_Energy_ev	-0.887875
PM7_Electrophilicity_ev	9.664861361396593
OPENEYE_Name	3-[[2-[2-allyl-4-[5-allyl-2-[2-[3-[butyl(dimethyl)ammonio]propylamino]-2-oxo-ethoxy]phenyl]phenoxy]acetyl]amino]propyl-butyl-dimethyl-ammonium
SMILES	c1cc(c(cc1c2cc(ccc2OCC(=O)NCCC[N+](C)(C)CCCC)CC=C)CC=C)OCC(=O)NCCC[N+](C)(C)CCCC
Canonical_SMILES	CCCC[N+](CCCNC(=O)COc1ccc(cc1CC=C)c1cc(CC=C)ccc1OCC(=O)NCCC[N+](CCCC)(C)C)(C)C
InChI	1/C40H62N4O4/c1-9-13-25-43(5,6)27-15-23-41-39(45)31-47-37-22-20-34(30-35(37)18-12-4)36-29-33(17-11-3)19-21-38(36)48-32-40(46)42-24-16-28-44(7,8)26-14-10-2/h11-12,19-22,29-30H,3-4,9-10,13-18,23-28,31-32H2,1-2,5-8H3/p+2/fC40H64N4O4/h41-42H/q+2
InChI_3D	1S/C40H62N4O4/c1-9-13-25-43(5,6)27-15-23-41-39(45)31-47-37-22-20-34(30-35(37)18-12-4)36-29-33(17-11-3)19-21-38(36)48-32-40(46)42-24-16-28-44(7,8)26-14-10-2/h11-12,19-22,29-30H,3-4,9-10,13-18,23-28,31-32H2,1-2,5-8H3/p+2
AuxInfo	1/5/N:20,19,13,14,23,24,21,22,30,29,15,16,32,31,34,33,25,26,2,1,4,3,36,35,38,37,40,39,6,5,28,27,9,7,10,8,12,11,18,17,42,41,44,43,46,45,48,47/E:(5,6)(7,8)/F:m/E:m/CRV:43+1,44+1,45-1,46-1/rA:112nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s6s7;s2d6;s5;s4d8;s3d10;;;d13;d14;;;;;;;;;s9s15;s10s16;s17;s18;s19;s20;s29;s30;;;s33;s34;s31;s32;s33;s34;s17s35;s18s36;s21s22s37s39;s23s24s38s40;d17;d18;s11s27;s12s28;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;/rC:-.8675,.4975,0;-.0089,-3.0051,0;-.8675,1.5027,0;.8631,-2.5051,0;.8675,.4975,0;-.872,-1.5,0;;0,-1,0;-.8721,-2.5001,0;.8675,1.5027,0;.872,-1.5,0;0,2.0104,0;-3.4716,-2.9924,0;3.467,1.995,0;-2.6071,-3.4949,0;2.6025,2.4976,0;3.4685,-2.0077,0;1.7321,4.7604,0;8.934,-1.5597,0;3.1962,11.2245,0;7.7883,-5.5204,0;6.4212,-5.8824,0;6.0622,8.2604,0;5.6962,6.8944,0;-1.7396,-2.9975,0;1.735,2.0001,0;2.604,-1.5051,0;.866,4.2604,0;8.4314,-2.4242,0;3.6962,10.3585,0;7.9289,-3.2888,0;4.1962,9.4925,0;5.1947,-4.0128,0;3.4641,6.7604,0;4.3301,-3.5102,0;2.5981,6.2604,0;7.4263,-4.1533,0;4.6962,8.6264,0;6.0592,-4.5153,0;4.3301,7.2604,0;3.4656,-3.0077,0;1.7321,5.7604,0;6.9238,-5.0179,0;5.1962,7.7604,0;4.336,-1.5102,0;2.5981,4.2604,0;1.7395,-1.0026,0;0,3.7604,0;-1.3001,.2469,0;-.0111,-3.5051,0;-1.3012,1.7514,0;1.2946,-2.7577,0;1.3001,.2469,0;-1.3046,-1.2494,0;-3.9053,-3.2411,0;-3.4701,-2.4924,0;3.9008,2.2438,0;3.4656,1.495,0;-2.6085,-3.9949,0;2.604,2.9976,0;9.3663,-1.811,0;8.5017,-1.3084,0;9.1853,-1.1274,0;2.7631,10.9745,0;3.6292,11.4745,0;2.9462,11.6575,0;7.5371,-5.9527,0;8.2206,-5.7717,0;8.0396,-5.0882,0;5.989,-5.6311,0;6.8535,-6.1337,0;6.17,-6.3147,0;5.8122,8.6934,0;6.3122,7.8274,0;6.4952,8.5104,0;6.1292,7.1444,0;5.2631,6.6444,0;5.9462,6.4614,0;-1.4908,-3.4313,0;-1.9883,-2.5638,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8553,-1.0728,0;2.3527,-1.9374,0;.616,4.6934,0;1.116,3.8274,0;7.9992,-2.173,0;8.8637,-2.6755,0;4.1292,10.6085,0;3.2631,10.1085,0;7.4966,-3.0375,0;8.3612,-3.5401,0;4.6292,9.7425,0;3.7631,9.2425,0;4.9434,-4.445,0;5.446,-3.5805,0;3.2141,7.1934,0;3.7141,6.3274,0;4.5814,-3.0779,0;4.0789,-3.9425,0;2.8481,5.8274,0;2.3481,6.6934,0;6.9941,-3.9021,0;7.8586,-4.4046,0;5.1292,8.8764,0;4.2631,8.3764,0;5.808,-4.9476,0;6.3105,-4.0831,0;4.0801,7.6934,0;4.5801,6.8274,0;3.0318,-3.2564,0;1.299,6.0104,0;
Duplicates	CHEMBL5186654_m1;CHEMBL5221996
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186654_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186654_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186654_m1.sdf