CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104306_p0_t1 (4458)

Formula C₄₅H₆₀N₉O₆

MW 823.03

InChIKey WVMPDWSXRLEHOW-IQSIVPEENA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 120

Number_Heavy_Atoms 60

Number_Rings 6

Number_Bonds 125

Rotat_Bonds 22

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 15

HB_Donor 9

HB_Acceptor 4

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 4.56

logP 1.1885

PSA 179.76

MR 244.961

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 310.35827

PM7_Total_Energy_ev -9763.23214

PM7_Electronic_Energy_ev -136556.31732

PM7_Dipole_Debye 6.67701

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.539

PM7_LUMO_Energy_ev -6.356

PM7_COSMO_Area_square_ang 712.91

PM7_COSMO_Volue_cubic_ang 1030.37

PM7_Electron_Affinity_ev 6.356

PM7_Ionization_Energy_ev 13.539

PM7_Energy_Gap_ev 7.183

PM7_Global_Hardness_ev 3.5915

PM7_Global_Softness_ev 0.27843519420854795

PM7_Chemical_Potential_ev -9.9475

PM7_Electronigativity_ev 9.9475

PM7_Back_Donation_Energy_ev -0.897875

PM7_Electrophilicity_ev 13.775964951969929

OPENEYE_Name bis[3-[[4-[2-(dimethylammonio)ethylcarbamoyl]-7-methoxy-9-oxo-10~{H}-acridin-1-yl]amino]propyl]-methyl-ammonium

SMILES c1cc(c2c(c1C(=O)NCC[NH+](C)C)[nH]c3ccc(cc3c2=O)OC)NCCC[NH+](C)CCCNc4ccc(c5c4c(=O)c6cc(ccc6[nH]5)OC)C(=O)NCC[NH+](C)C

Canonical_SMILES COc1ccc2c(c1)c(=O)c1c([nH]2)c(ccc1NCCC[NH+](CCCNc1ccc(c2c1c(=O)c1c([nH]2)ccc(c1)OC)C(=O)NCC[NH+](C)C)C)C(=O)NCC[NH+](C)C

InChI 1/C45H57N9O6/c1-52(2)24-20-48-44(57)30-12-16-36(38-40(30)50-34-14-10-28(59-6)26-32(34)42(38)55)46-18-8-22-54(5)23-9-19-47-37-17-13-31(45(58)49-21-25-53(3)4)41-39(37)43(56)33-27-29(60-7)11-15-35(33)51-41/h10-17,26-27,46-47H,8-9,18-25H2,1-7H3,(H,48,57)(H,49,58)(H,50,55)(H,51,56)/p+3/fC45H60N9O6/h48-54H/q+3

InChI_3D 1S/C45H57N9O6/c1-52(2)24-20-48-44(57)30-12-16-36(38-40(30)50-34-14-10-28(59-6)26-32(34)42(38)55)46-18-8-22-54(5)23-9-19-47-37-17-13-31(45(58)49-21-25-53(3)4)41-39(37)43(56)33-27-29(60-7)11-15-35(33)51-41/h10-17,26-27,46-47H,8-9,18-25H2,1-7H3,(H,48,57)(H,49,58)(H,50,55)(H,51,56)/p+3

AuxInfo 1/1/N:29,30,31,32,33,34,35,36,37,7,8,1,2,3,4,5,6,38,39,40,41,42,43,44,45,9,10,23,24,15,16,11,12,17,18,21,22,13,14,19,20,25,26,27,28,48,49,50,51,46,47,52,53,54,55,56,57,58,59,60/E:(1,2,3,4)(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)(55,56)(57,58)(59,60)/gE:(1,2)(3,4)/F:m/E:m/rA:120nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;;;s9;s10;;;s1;s2;s3d11;s4d12;s13d15;s14d16;s5d13;s6d14;s7d9;s8d10;s11s13;s12s14;s15;s16;;;;;;;;;;s36;s37;;;s36;s37;s40;s41;s17s19;s18s20;s21s38;s22s39;s27s40;s28s41;s29s30s44;s31s32s45;s33s42s43;d25;d26;d27;d28;s23s34;s24s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;/rC:0,-1.0057,0;-5.4758,5.7418,0;4.3422,-1.5068,0;-5.9769,1.3996,0;;-4.4701,5.7418,0;5.2158,-1.0053,0;-5.4754,.526,0;4.3415,.5094,0;-3.9607,1.4003,0;3.4735,.0022,0;-4.4679,2.2683,0;1.7358,0,0;-4.4701,4.006,0;.8679,-1.5033,0;-5.9734,4.8739,0;3.4738,-1.0059,0;-5.476,2.268,0;1.7371,-1.0057,0;-5.4758,4.0047,0;.8679,.5079,0;-3.9622,4.8739,0;5.2154,.0028,0;-4.4673,.5264,0;2.6012,.5067,0;-3.9634,3.1406,0;.8676,-2.5033,0;-6.9734,4.8742,0;-.9996,-6.0027,0;.0001,-7.003,0;-10.4728,6.7414,0;-11.4731,5.7417,0;1.0019,3.74,0;6.0824,1.5022,0;-2.9679,-.3406,0;-.8642,2.5079,0;-1.5962,5.24,0;.0019,2.0079,0;-2.4622,5.74,0;.0011,-4.003,0;-8.4731,5.7408,0;-.3642,3.3739,0;-.7302,4.74,0;.0007,-5.003,0;-9.4731,5.7411,0;2.6038,-1.5046,0;-5.9747,3.138,0;.8679,1.5079,0;-2.9622,4.8739,0;.0014,-3.003,0;-7.4731,5.7404,0;.0004,-6.003,0;-10.4731,5.7414,0;.1358,4.24,0;2.5985,1.5067,0;-2.9634,3.1433,0;1.7334,-3.0036,0;-7.4737,4.0084,0;6.0818,.5022,0;-3.9679,-.3399,0;-.4326,-1.2564,0;-5.7265,6.1745,0;4.3417,-2.0068,0;-6.4769,1.4001,0;-.4337,.2487,0;-4.2214,6.1756,0;5.6486,-1.2557,0;-5.7259,.0933,0;4.3406,1.0094,0;-3.4607,1.4012,0;-.9994,-5.5027,0;-.9997,-6.5027,0;-1.4996,-6.0025,0;.5001,-7.0032,0;-.4999,-7.0029,0;-.0001,-7.503,0;-9.9728,6.7412,0;-10.9728,6.7416,0;-10.4727,7.2414,0;-11.473,6.2417,0;-11.4733,5.2417,0;-11.9731,5.7419,0;1.2519,4.173,0;.7519,3.3069,0;1.4349,3.49,0;5.5824,1.5026,0;6.5824,1.5019,0;6.0828,2.0022,0;-2.9676,.1594,0;-2.9683,-.8406,0;-2.4679,-.341,0;-1.2972,2.7579,0;-1.1142,2.0749,0;-1.3462,5.673,0;-1.8462,4.8069,0;.2519,2.4409,0;-.2481,1.5749,0;-2.8952,5.99,0;-2.2122,6.173,0;.5011,-4.0032,0;-.4989,-4.0029,0;-8.4733,5.2408,0;-8.473,6.2408,0;-.7972,3.6239,0;.0689,3.1239,0;-.4802,5.173,0;-.9802,4.3069,0;-.4993,-5.0029,0;.5007,-5.0032,0;-9.473,6.2411,0;-9.4733,5.2411,0;2.6033,-2.0046,0;-6.4747,3.1385,0;1.3009,1.7579,0;-2.7122,4.4409,0;-.4315,-2.7529,0;-7.223,6.1734,0;.5004,-6.0032,0;-10.4733,5.2414,0;.3858,4.673,0;

Duplicates CHEMBL104306_p0_t1;CHEMBL104306_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104306_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104306_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104306_p0_t1.sdf

Formula	C₄₅H₆₀N₉O₆
MW	823.03
InChIKey	WVMPDWSXRLEHOW-IQSIVPEENA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	120
Number_Heavy_Atoms	60
Number_Rings	6
Number_Bonds	125
Rotat_Bonds	22
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	15
HB_Donor	9
HB_Acceptor	4
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	4.56
logP	1.1885
PSA	179.76
MR	244.961
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	310.35827
PM7_Total_Energy_ev	-9763.23214
PM7_Electronic_Energy_ev	-136556.31732
PM7_Dipole_Debye	6.67701
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.539
PM7_LUMO_Energy_ev	-6.356
PM7_COSMO_Area_square_ang	712.91
PM7_COSMO_Volue_cubic_ang	1030.37
PM7_Electron_Affinity_ev	6.356
PM7_Ionization_Energy_ev	13.539
PM7_Energy_Gap_ev	7.183
PM7_Global_Hardness_ev	3.5915
PM7_Global_Softness_ev	0.27843519420854795
PM7_Chemical_Potential_ev	-9.9475
PM7_Electronigativity_ev	9.9475
PM7_Back_Donation_Energy_ev	-0.897875
PM7_Electrophilicity_ev	13.775964951969929
OPENEYE_Name	bis[3-[[4-[2-(dimethylammonio)ethylcarbamoyl]-7-methoxy-9-oxo-10~{H}-acridin-1-yl]amino]propyl]-methyl-ammonium
SMILES	c1cc(c2c(c1C(=O)NCC[NH+](C)C)[nH]c3ccc(cc3c2=O)OC)NCCC[NH+](C)CCCNc4ccc(c5c4c(=O)c6cc(ccc6[nH]5)OC)C(=O)NCC[NH+](C)C
Canonical_SMILES	COc1ccc2c(c1)c(=O)c1c([nH]2)c(ccc1NCCC[NH+](CCCNc1ccc(c2c1c(=O)c1c([nH]2)ccc(c1)OC)C(=O)NCC[NH+](C)C)C)C(=O)NCC[NH+](C)C
InChI	1/C45H57N9O6/c1-52(2)24-20-48-44(57)30-12-16-36(38-40(30)50-34-14-10-28(59-6)26-32(34)42(38)55)46-18-8-22-54(5)23-9-19-47-37-17-13-31(45(58)49-21-25-53(3)4)41-39(37)43(56)33-27-29(60-7)11-15-35(33)51-41/h10-17,26-27,46-47H,8-9,18-25H2,1-7H3,(H,48,57)(H,49,58)(H,50,55)(H,51,56)/p+3/fC45H60N9O6/h48-54H/q+3
InChI_3D	1S/C45H57N9O6/c1-52(2)24-20-48-44(57)30-12-16-36(38-40(30)50-34-14-10-28(59-6)26-32(34)42(38)55)46-18-8-22-54(5)23-9-19-47-37-17-13-31(45(58)49-21-25-53(3)4)41-39(37)43(56)33-27-29(60-7)11-15-35(33)51-41/h10-17,26-27,46-47H,8-9,18-25H2,1-7H3,(H,48,57)(H,49,58)(H,50,55)(H,51,56)/p+3
AuxInfo	1/1/N:29,30,31,32,33,34,35,36,37,7,8,1,2,3,4,5,6,38,39,40,41,42,43,44,45,9,10,23,24,15,16,11,12,17,18,21,22,13,14,19,20,25,26,27,28,48,49,50,51,46,47,52,53,54,55,56,57,58,59,60/E:(1,2,3,4)(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)(55,56)(57,58)(59,60)/gE:(1,2)(3,4)/F:m/E:m/rA:120nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;;;s9;s10;;;s1;s2;s3d11;s4d12;s13d15;s14d16;s5d13;s6d14;s7d9;s8d10;s11s13;s12s14;s15;s16;;;;;;;;;;s36;s37;;;s36;s37;s40;s41;s17s19;s18s20;s21s38;s22s39;s27s40;s28s41;s29s30s44;s31s32s45;s33s42s43;d25;d26;d27;d28;s23s34;s24s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;/rC:0,-1.0057,0;-5.4758,5.7418,0;4.3422,-1.5068,0;-5.9769,1.3996,0;;-4.4701,5.7418,0;5.2158,-1.0053,0;-5.4754,.526,0;4.3415,.5094,0;-3.9607,1.4003,0;3.4735,.0022,0;-4.4679,2.2683,0;1.7358,0,0;-4.4701,4.006,0;.8679,-1.5033,0;-5.9734,4.8739,0;3.4738,-1.0059,0;-5.476,2.268,0;1.7371,-1.0057,0;-5.4758,4.0047,0;.8679,.5079,0;-3.9622,4.8739,0;5.2154,.0028,0;-4.4673,.5264,0;2.6012,.5067,0;-3.9634,3.1406,0;.8676,-2.5033,0;-6.9734,4.8742,0;-.9996,-6.0027,0;.0001,-7.003,0;-10.4728,6.7414,0;-11.4731,5.7417,0;1.0019,3.74,0;6.0824,1.5022,0;-2.9679,-.3406,0;-.8642,2.5079,0;-1.5962,5.24,0;.0019,2.0079,0;-2.4622,5.74,0;.0011,-4.003,0;-8.4731,5.7408,0;-.3642,3.3739,0;-.7302,4.74,0;.0007,-5.003,0;-9.4731,5.7411,0;2.6038,-1.5046,0;-5.9747,3.138,0;.8679,1.5079,0;-2.9622,4.8739,0;.0014,-3.003,0;-7.4731,5.7404,0;.0004,-6.003,0;-10.4731,5.7414,0;.1358,4.24,0;2.5985,1.5067,0;-2.9634,3.1433,0;1.7334,-3.0036,0;-7.4737,4.0084,0;6.0818,.5022,0;-3.9679,-.3399,0;-.4326,-1.2564,0;-5.7265,6.1745,0;4.3417,-2.0068,0;-6.4769,1.4001,0;-.4337,.2487,0;-4.2214,6.1756,0;5.6486,-1.2557,0;-5.7259,.0933,0;4.3406,1.0094,0;-3.4607,1.4012,0;-.9994,-5.5027,0;-.9997,-6.5027,0;-1.4996,-6.0025,0;.5001,-7.0032,0;-.4999,-7.0029,0;-.0001,-7.503,0;-9.9728,6.7412,0;-10.9728,6.7416,0;-10.4727,7.2414,0;-11.473,6.2417,0;-11.4733,5.2417,0;-11.9731,5.7419,0;1.2519,4.173,0;.7519,3.3069,0;1.4349,3.49,0;5.5824,1.5026,0;6.5824,1.5019,0;6.0828,2.0022,0;-2.9676,.1594,0;-2.9683,-.8406,0;-2.4679,-.341,0;-1.2972,2.7579,0;-1.1142,2.0749,0;-1.3462,5.673,0;-1.8462,4.8069,0;.2519,2.4409,0;-.2481,1.5749,0;-2.8952,5.99,0;-2.2122,6.173,0;.5011,-4.0032,0;-.4989,-4.0029,0;-8.4733,5.2408,0;-8.473,6.2408,0;-.7972,3.6239,0;.0689,3.1239,0;-.4802,5.173,0;-.9802,4.3069,0;-.4993,-5.0029,0;.5007,-5.0032,0;-9.473,6.2411,0;-9.4733,5.2411,0;2.6033,-2.0046,0;-6.4747,3.1385,0;1.3009,1.7579,0;-2.7122,4.4409,0;-.4315,-2.7529,0;-7.223,6.1734,0;.5004,-6.0032,0;-10.4733,5.2414,0;.3858,4.673,0;
Duplicates	CHEMBL104306_p0_t1;CHEMBL104306_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104306_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104306_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104306_p0_t1.sdf