CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104615_p0_t1 (4795)

Formula C₄₃H₅₄N₁₁O₈

MW 852.97

InChIKey LNERTESFKPZEMY-CKGHHQOYNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 116

Number_Heavy_Atoms 62

Number_Rings 6

Number_Bonds 121

Rotat_Bonds 22

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 19

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP 4.64

logP 2.8587

PSA 253.46

MR 248.016

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 428.5288

PM7_Total_Energy_ev -10391.95842

PM7_Electronic_Energy_ev -144596.02683

PM7_Dipole_Debye 14.09122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.41

PM7_LUMO_Energy_ev -7.926

PM7_COSMO_Area_square_ang 680.61

PM7_COSMO_Volue_cubic_ang 1026.66

PM7_Electron_Affinity_ev 7.926

PM7_Ionization_Energy_ev 14.41

PM7_Energy_Gap_ev 6.484

PM7_Global_Hardness_ev 3.242

PM7_Global_Softness_ev 0.30845157310302285

PM7_Chemical_Potential_ev -11.168

PM7_Electronigativity_ev 11.168

PM7_Back_Donation_Energy_ev -0.8105

PM7_Electrophilicity_ev 19.235691548426896

OPENEYE_Name bis[3-[[4-[2-(dimethylammonio)ethylcarbamoyl]-9-hydroxy-7-nitro-acridin-1-yl]amino]propyl]-methyl-ammonium

SMILES c1cc(c2c(c1C(=O)NCC[NH+](C)C)nc3ccc(cc3c2O)N(=O)=O)NCCC[NH+](C)CCCNc4ccc(c5c4c(c6cc(ccc6n5)N(=O)=O)O)C(=O)NCC[NH+](C)C

Canonical_SMILES O=C(c1ccc(c2c1nc1ccc(cc1c2O)N(=O)=O)NCCC[NH+](CCCNc1ccc(c2c1c(O)c1c(n2)ccc(c1)N(=O)=O)C(=O)NCC[NH+](C)C)C)NCC[NH+](C)C

InChI 1/C43H51N11O8/c1-50(2)22-18-46-42(57)28-10-14-34(36-38(28)48-32-12-8-26(53(59)60)24-30(32)40(36)55)44-16-6-20-52(5)21-7-17-45-35-15-11-29(43(58)47-19-23-51(3)4)39-37(35)41(56)31-25-27(54(61)62)9-13-33(31)49-39/h8-15,24-25,44-45H,6-7,16-23H2,1-5H3,(H,46,57)(H,47,58)(H,48,55)(H,49,56)/p+3/fC43H54N11O8/h46-47,50-52,55-56H/q+3

InChI_3D 1S/C43H51N11O8/c1-50(2)22-18-46-42(57)28-10-14-34(36-38(28)48-32-12-8-26(53(59)60)24-30(32)40(36)55)44-16-6-20-52(5)21-7-17-45-35-15-11-29(43(58)47-19-23-51(3)4)39-37(35)41(56)31-25-27(54(61)62)9-13-33(31)49-39/h8-15,24-25,44-45H,6-7,16-23H2,1-5H3,(H,46,57)(H,47,58)(H,48,55)(H,49,56)/p+3

AuxInfo 1/1/N:29,30,31,32,33,34,35,7,8,1,2,3,4,5,6,36,37,38,39,40,41,42,43,9,10,21,22,15,16,11,12,17,18,23,24,13,14,19,20,25,26,27,28,46,47,48,49,44,45,52,53,54,50,51,61,62,55,56,57,58,59,60/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)(53,54)(55,56)(57,58)(59,60,61,62)/gE:(1,2)(3,4)/F:m/E:m/CRV:53.5,54.5/rA:116nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+N+N+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;;;s9;s10;;;s1;s2;s3s11;s4s12;s13d15;s14d16;s7d9;s8d10;s5d13;s6d14;d11s13;d12s14;s15;s16;;;;;;;;s34;s35;;;s34;s35;s38;s39;d17s19;d18s20;s23s36;s24s37;s27s38;s28s39;s21;s22;s29s30s42;s31s32s43;s33s40s41;d27;d28;d50;d50;d51;d51;s25;s26;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;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s46;s47;s48;s49;s52;s53;s54;s61;s62;/rC:0,-1.0057,0;-2.4604,8.7536,0;4.3422,-1.5068,0;-6.8026,9.2547,0;;-2.4604,7.7479,0;5.2158,-1.0053,0;-7.6762,8.7531,0;4.3415,.5094,0;-6.8019,7.2385,0;3.4735,.0022,0;-5.9339,7.7457,0;1.7358,0,0;-4.1962,7.7479,0;.8679,-1.5033,0;-3.3283,9.2512,0;3.4738,-1.0059,0;-5.9342,8.7538,0;1.7371,-1.0057,0;-4.1975,8.7536,0;5.2154,.0028,0;-7.6758,7.745,0;.8679,.5079,0;-3.3283,7.24,0;2.6012,.5067,0;-5.0616,7.2412,0;.8676,-2.5033,0;-3.3279,10.2512,0;-.9996,-6.0027,0;.0001,-7.003,0;-1.4608,13.7505,0;-2.4605,14.7509,0;1.0019,3.74,0;-.8642,2.5079,0;-1.5962,5.24,0;.0019,2.0079,0;-2.4622,5.74,0;.0011,-4.003,0;-2.4614,11.7509,0;-.3642,3.3739,0;-.7302,4.74,0;.0007,-5.003,0;-2.4611,12.7509,0;2.6038,-1.5046,0;-5.0642,9.2525,0;.8679,1.5079,0;-3.3283,6.24,0;.0014,-3.003,0;-2.4617,10.7509,0;6.0818,.5022,0;-8.5421,7.2456,0;.0004,-6.003,0;-2.4608,13.7509,0;.1358,4.24,0;1.7334,-3.0036,0;-4.1938,10.7514,0;6.0824,1.5022,0;6.9475,.0016,0;-8.5428,6.2456,0;-9.4078,7.7462,0;2.5985,1.5067,0;-5.0589,6.2412,0;-.4326,-1.2564,0;-2.0277,9.0042,0;4.3417,-2.0068,0;-6.802,9.7547,0;-.4337,.2487,0;-2.0266,7.4991,0;5.6486,-1.2557,0;-8.1089,9.0036,0;4.3406,1.0094,0;-6.801,6.7385,0;-.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;-1.4609,13.2505,0;-1.4606,14.2505,0;-.9608,13.7504,0;-1.9605,14.7507,0;-2.9605,14.751,0;-2.4603,15.2509,0;1.2519,4.173,0;.7519,3.3069,0;1.4349,3.49,0;-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;-2.7122,5.3069,0;-2.2122,6.173,0;.5011,-4.0032,0;-.4989,-4.0029,0;-2.9614,11.751,0;-1.9614,11.7507,0;-.7972,3.6239,0;.0689,3.1239,0;-.4802,5.173,0;-.9802,4.3069,0;-.4993,-5.0029,0;.5007,-5.0032,0;-1.9611,12.7507,0;-2.9611,12.751,0;1.3009,1.7579,0;-3.7613,5.99,0;-.4315,-2.7529,0;-2.0288,10.5007,0;.5004,-6.0032,0;-2.9608,13.751,0;.3858,4.673,0;3.0309,1.7579,0;-5.4912,5.99,0;

Duplicates CHEMBL104615_p0_t1;CHEMBL104615_p7_t0;CHEMBL104615_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104615_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104615_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104615_p0_t1.sdf

Formula	C₄₃H₅₄N₁₁O₈
MW	852.97
InChIKey	LNERTESFKPZEMY-CKGHHQOYNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	116
Number_Heavy_Atoms	62
Number_Rings	6
Number_Bonds	121
Rotat_Bonds	22
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	19
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	4.64
logP	2.8587
PSA	253.46
MR	248.016
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	428.5288
PM7_Total_Energy_ev	-10391.95842
PM7_Electronic_Energy_ev	-144596.02683
PM7_Dipole_Debye	14.09122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.41
PM7_LUMO_Energy_ev	-7.926
PM7_COSMO_Area_square_ang	680.61
PM7_COSMO_Volue_cubic_ang	1026.66
PM7_Electron_Affinity_ev	7.926
PM7_Ionization_Energy_ev	14.41
PM7_Energy_Gap_ev	6.484
PM7_Global_Hardness_ev	3.242
PM7_Global_Softness_ev	0.30845157310302285
PM7_Chemical_Potential_ev	-11.168
PM7_Electronigativity_ev	11.168
PM7_Back_Donation_Energy_ev	-0.8105
PM7_Electrophilicity_ev	19.235691548426896
OPENEYE_Name	bis[3-[[4-[2-(dimethylammonio)ethylcarbamoyl]-9-hydroxy-7-nitro-acridin-1-yl]amino]propyl]-methyl-ammonium
SMILES	c1cc(c2c(c1C(=O)NCC[NH+](C)C)nc3ccc(cc3c2O)N(=O)=O)NCCC[NH+](C)CCCNc4ccc(c5c4c(c6cc(ccc6n5)N(=O)=O)O)C(=O)NCC[NH+](C)C
Canonical_SMILES	O=C(c1ccc(c2c1nc1ccc(cc1c2O)N(=O)=O)NCCC[NH+](CCCNc1ccc(c2c1c(O)c1c(n2)ccc(c1)N(=O)=O)C(=O)NCC[NH+](C)C)C)NCC[NH+](C)C
InChI	1/C43H51N11O8/c1-50(2)22-18-46-42(57)28-10-14-34(36-38(28)48-32-12-8-26(53(59)60)24-30(32)40(36)55)44-16-6-20-52(5)21-7-17-45-35-15-11-29(43(58)47-19-23-51(3)4)39-37(35)41(56)31-25-27(54(61)62)9-13-33(31)49-39/h8-15,24-25,44-45H,6-7,16-23H2,1-5H3,(H,46,57)(H,47,58)(H,48,55)(H,49,56)/p+3/fC43H54N11O8/h46-47,50-52,55-56H/q+3
InChI_3D	1S/C43H51N11O8/c1-50(2)22-18-46-42(57)28-10-14-34(36-38(28)48-32-12-8-26(53(59)60)24-30(32)40(36)55)44-16-6-20-52(5)21-7-17-45-35-15-11-29(43(58)47-19-23-51(3)4)39-37(35)41(56)31-25-27(54(61)62)9-13-33(31)49-39/h8-15,24-25,44-45H,6-7,16-23H2,1-5H3,(H,46,57)(H,47,58)(H,48,55)(H,49,56)/p+3
AuxInfo	1/1/N:29,30,31,32,33,34,35,7,8,1,2,3,4,5,6,36,37,38,39,40,41,42,43,9,10,21,22,15,16,11,12,17,18,23,24,13,14,19,20,25,26,27,28,46,47,48,49,44,45,52,53,54,50,51,61,62,55,56,57,58,59,60/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)(53,54)(55,56)(57,58)(59,60,61,62)/gE:(1,2)(3,4)/F:m/E:m/CRV:53.5,54.5/rA:116nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+N+N+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;;;s9;s10;;;s1;s2;s3s11;s4s12;s13d15;s14d16;s7d9;s8d10;s5d13;s6d14;d11s13;d12s14;s15;s16;;;;;;;;s34;s35;;;s34;s35;s38;s39;d17s19;d18s20;s23s36;s24s37;s27s38;s28s39;s21;s22;s29s30s42;s31s32s43;s33s40s41;d27;d28;d50;d50;d51;d51;s25;s26;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;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s46;s47;s48;s49;s52;s53;s54;s61;s62;/rC:0,-1.0057,0;-2.4604,8.7536,0;4.3422,-1.5068,0;-6.8026,9.2547,0;;-2.4604,7.7479,0;5.2158,-1.0053,0;-7.6762,8.7531,0;4.3415,.5094,0;-6.8019,7.2385,0;3.4735,.0022,0;-5.9339,7.7457,0;1.7358,0,0;-4.1962,7.7479,0;.8679,-1.5033,0;-3.3283,9.2512,0;3.4738,-1.0059,0;-5.9342,8.7538,0;1.7371,-1.0057,0;-4.1975,8.7536,0;5.2154,.0028,0;-7.6758,7.745,0;.8679,.5079,0;-3.3283,7.24,0;2.6012,.5067,0;-5.0616,7.2412,0;.8676,-2.5033,0;-3.3279,10.2512,0;-.9996,-6.0027,0;.0001,-7.003,0;-1.4608,13.7505,0;-2.4605,14.7509,0;1.0019,3.74,0;-.8642,2.5079,0;-1.5962,5.24,0;.0019,2.0079,0;-2.4622,5.74,0;.0011,-4.003,0;-2.4614,11.7509,0;-.3642,3.3739,0;-.7302,4.74,0;.0007,-5.003,0;-2.4611,12.7509,0;2.6038,-1.5046,0;-5.0642,9.2525,0;.8679,1.5079,0;-3.3283,6.24,0;.0014,-3.003,0;-2.4617,10.7509,0;6.0818,.5022,0;-8.5421,7.2456,0;.0004,-6.003,0;-2.4608,13.7509,0;.1358,4.24,0;1.7334,-3.0036,0;-4.1938,10.7514,0;6.0824,1.5022,0;6.9475,.0016,0;-8.5428,6.2456,0;-9.4078,7.7462,0;2.5985,1.5067,0;-5.0589,6.2412,0;-.4326,-1.2564,0;-2.0277,9.0042,0;4.3417,-2.0068,0;-6.802,9.7547,0;-.4337,.2487,0;-2.0266,7.4991,0;5.6486,-1.2557,0;-8.1089,9.0036,0;4.3406,1.0094,0;-6.801,6.7385,0;-.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;-1.4609,13.2505,0;-1.4606,14.2505,0;-.9608,13.7504,0;-1.9605,14.7507,0;-2.9605,14.751,0;-2.4603,15.2509,0;1.2519,4.173,0;.7519,3.3069,0;1.4349,3.49,0;-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;-2.7122,5.3069,0;-2.2122,6.173,0;.5011,-4.0032,0;-.4989,-4.0029,0;-2.9614,11.751,0;-1.9614,11.7507,0;-.7972,3.6239,0;.0689,3.1239,0;-.4802,5.173,0;-.9802,4.3069,0;-.4993,-5.0029,0;.5007,-5.0032,0;-1.9611,12.7507,0;-2.9611,12.751,0;1.3009,1.7579,0;-3.7613,5.99,0;-.4315,-2.7529,0;-2.0288,10.5007,0;.5004,-6.0032,0;-2.9608,13.751,0;.3858,4.673,0;3.0309,1.7579,0;-5.4912,5.99,0;
Duplicates	CHEMBL104615_p0_t1;CHEMBL104615_p7_t0;CHEMBL104615_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104615_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104615_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104615_p0_t1.sdf