CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107682_p0_t1 (8212)

Formula C₄₁H₅₂N₉O₆

MW 766.92

InChIKey UAXQSMZGPZGSDV-HWRGYNGHNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 108

Number_Heavy_Atoms 56

Number_Rings 6

Number_Bonds 113

Rotat_Bonds 20

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 15

HB_Donor 11

HB_Acceptor 6

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 1.74

logP -0.1977

PSA 201.76

MR 226.409

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 343.89905

PM7_Total_Energy_ev -9162.81831

PM7_Electronic_Energy_ev -125125.36864

PM7_Dipole_Debye 4.23595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.545

PM7_LUMO_Energy_ev -7.278

PM7_COSMO_Area_square_ang 614.71

PM7_COSMO_Volue_cubic_ang 936.76

PM7_Electron_Affinity_ev 7.278

PM7_Ionization_Energy_ev 14.545

PM7_Energy_Gap_ev 7.267

PM7_Global_Hardness_ev 3.6335

PM7_Global_Softness_ev 0.27521673317737716

PM7_Chemical_Potential_ev -10.9115

PM7_Electronigativity_ev 10.9115

PM7_Back_Donation_Energy_ev -0.908375

PM7_Electrophilicity_ev 16.38376665061236

OPENEYE_Name (~{R})-2-[[1-[2-(dimethylammonio)ethylamino]-7-hydroxy-9-oxo-10~{H}-acridine-3-carbonyl]amino]ethyl-[2-[[1-[2-(dimethylammonio)ethylamino]-7-hydroxy-9-oxo-10~{H}-acridine-4-carbonyl]amino]ethyl]-methyl-ammonium

SMILES c1cc(c2c(c1C(=O)NCC[NH+](C)CCNC(=O)c3cc4c(c(c3)NCC[NH+](C)C)c(=O)c5cc(ccc5[nH]4)O)[nH]c6ccc(cc6c2=O)O)NCC[NH+](C)C

Canonical_SMILES C[N@@H+](CCNC(=O)c1ccc(c2c1[nH]c1ccc(cc1c2=O)O)NCC[NH+](C)C)CCNC(=O)c1cc(NCC[NH+](C)C)c2c(c1)[nH]c1c(c2=O)cc(cc1)O

InChI 1/C41H49N9O6/c1-48(2)16-12-42-32-11-8-27(37-36(32)39(54)29-23-26(52)7-10-31(29)47-37)41(56)45-15-19-50(5)18-14-44-40(55)24-20-33(43-13-17-49(3)4)35-34(21-24)46-30-9-6-25(51)22-28(30)38(35)53/h6-11,20-23,42-43,51-52H,12-19H2,1-5H3,(H,44,55)(H,45,56)(H,46,53)(H,47,54)/p+3/fC41H52N9O6/h44-50H/q+3

InChI_3D 1S/C41H49N9O6/c1-48(2)16-12-42-32-11-8-27(37-36(32)39(54)29-23-26(52)7-10-31(29)47-37)41(56)45-15-19-50(5)18-14-44-40(55)24-20-33(43-13-17-49(3)4)35-34(21-24)46-30-9-6-25(51)22-28(30)38(35)53/h6-11,20-23,42-43,51-52H,12-19H2,1-5H3,(H,44,55)(H,45,56)(H,46,53)(H,47,54)/p+3

AuxInfo 1/1/N:29,30,31,32,33,5,6,1,2,3,4,34,35,37,36,38,39,41,40,10,9,7,8,16,23,24,15,11,12,17,18,21,22,19,13,14,20,25,26,28,27,44,45,47,46,42,43,48,49,50,55,56,51,52,54,53/E:(1,2)(3,4)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;;s7;s8;;;s1;d9s10;s2d11;s3d12;s9d13;s14d15;s4d14;d10s13;s5d7;s6d8;s11s13;s12s14;s15;s16;;;;;;;;;;s34;s35;s36;s37;s17s19;s18s20;s21s34;s22s35;s27s36;s28s37;s29s30s38;s31s32s39;s33s40s41;d25;d26;d27;d28;s23;s24;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;s43;s44;s45;s46;s47;s48;s49;s50;s55;s56;/rC:0,-1.0057,0;1.7419,-14.7596,0;4.3422,-1.5068,0;;1.7456,-15.7669,0;5.2158,-1.0053,0;-.0033,-15.7691,0;4.3415,.5094,0;-.0018,-11.7545,0;-1.7377,-11.7566,0;.0007,-14.7638,0;3.4735,.0022,0;-.868,-13.2588,0;1.7358,0,0;.8679,-1.5033,0;-.8673,-11.2527,0;.8733,-14.259,0;3.4738,-1.0059,0;.003,-12.7561,0;1.7371,-1.0057,0;.8679,.5079,0;-1.7424,-12.7622,0;.873,-16.2716,0;5.2154,.0028,0;-.8729,-14.2617,0;2.6012,.5067,0;.8673,-3.2533,0;-.867,-10.2527,0;-2.2302,2.1419,0;-2.5962,3.5079,0;-4.7087,-10.8997,0;-6.0743,-11.2673,0;1.0002,-6.7533,0;.0019,2.0079,0;-3.4744,-12.7643,0;.0008,-4.753,0;-.0005,-8.753,0;-.8642,2.5079,0;-4.341,-12.2653,0;.0005,-5.753,0;-.0001,-7.753,0;.869,-13.2562,0;2.6038,-1.5046,0;.8679,1.5079,0;-2.6078,-13.2632,0;.0011,-3.753,0;-.0008,-9.753,0;-1.7302,3.0079,0;-5.2077,-11.7663,0;.0002,-6.753,0;-1.7397,-14.7604,0;2.5985,1.5067,0;1.7332,-3.7536,0;-1.7328,-9.7525,0;.8748,-17.2716,0;6.0818,.5022,0;-.4326,-1.2564,0;2.1744,-14.5086,0;4.3417,-2.0068,0;-.4337,.2487,0;2.1792,-16.0159,0;5.6486,-1.2557,0;-.4365,-16.0189,0;4.3406,1.0094,0;.4308,-11.5039,0;-2.1702,-11.5059,0;-1.7972,1.8919,0;-2.6632,2.3919,0;-2.4802,1.7089,0;-2.8462,3.0749,0;-2.3462,3.9409,0;-3.0292,3.7579,0;-4.2754,-11.1492,0;-5.142,-10.6502,0;-4.4592,-10.4664,0;-5.8248,-10.834,0;-6.3238,-11.7006,0;-6.5076,-11.0178,0;1,-7.2533,0;1.0003,-6.2533,0;1.5002,-6.7535,0;.2519,2.4409,0;-.2481,1.5749,0;-3.7239,-13.1976,0;-3.2249,-12.3309,0;.5008,-4.7532,0;-.4992,-4.7529,0;-.5005,-8.7529,0;.4995,-8.7532,0;-1.1142,2.0749,0;-.6142,2.9409,0;-4.0916,-11.832,0;-4.5905,-12.6986,0;-.4995,-5.7529,0;.5005,-5.7532,0;.4999,-7.7532,0;-.5001,-7.7529,0;1.3015,-13.0053,0;2.6033,-2.0046,0;1.3009,1.7579,0;-2.6072,-13.7632,0;-.4318,-3.5029,0;.4321,-10.0032,0;-1.4802,3.4409,0;-5.4571,-12.1996,0;-.4998,-6.7529,0;.4423,-17.5224,0;6.0821,1.0022,0;

Duplicates CHEMBL107682_p0_t1;CHEMBL107682_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107682_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107682_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107682_p0_t1.sdf

Formula	C₄₁H₅₂N₉O₆
MW	766.92
InChIKey	UAXQSMZGPZGSDV-HWRGYNGHNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	108
Number_Heavy_Atoms	56
Number_Rings	6
Number_Bonds	113
Rotat_Bonds	20
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	15
HB_Donor	11
HB_Acceptor	6
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	1.74
logP	-0.1977
PSA	201.76
MR	226.409
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	343.89905
PM7_Total_Energy_ev	-9162.81831
PM7_Electronic_Energy_ev	-125125.36864
PM7_Dipole_Debye	4.23595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.545
PM7_LUMO_Energy_ev	-7.278
PM7_COSMO_Area_square_ang	614.71
PM7_COSMO_Volue_cubic_ang	936.76
PM7_Electron_Affinity_ev	7.278
PM7_Ionization_Energy_ev	14.545
PM7_Energy_Gap_ev	7.267
PM7_Global_Hardness_ev	3.6335
PM7_Global_Softness_ev	0.27521673317737716
PM7_Chemical_Potential_ev	-10.9115
PM7_Electronigativity_ev	10.9115
PM7_Back_Donation_Energy_ev	-0.908375
PM7_Electrophilicity_ev	16.38376665061236
OPENEYE_Name	(~{R})-2-[[1-[2-(dimethylammonio)ethylamino]-7-hydroxy-9-oxo-10~{H}-acridine-3-carbonyl]amino]ethyl-[2-[[1-[2-(dimethylammonio)ethylamino]-7-hydroxy-9-oxo-10~{H}-acridine-4-carbonyl]amino]ethyl]-methyl-ammonium
SMILES	c1cc(c2c(c1C(=O)NCC[NH+](C)CCNC(=O)c3cc4c(c(c3)NCC[NH+](C)C)c(=O)c5cc(ccc5[nH]4)O)[nH]c6ccc(cc6c2=O)O)NCC[NH+](C)C
Canonical_SMILES	C[N@@H+](CCNC(=O)c1ccc(c2c1[nH]c1ccc(cc1c2=O)O)NCC[NH+](C)C)CCNC(=O)c1cc(NCC[NH+](C)C)c2c(c1)[nH]c1c(c2=O)cc(cc1)O
InChI	1/C41H49N9O6/c1-48(2)16-12-42-32-11-8-27(37-36(32)39(54)29-23-26(52)7-10-31(29)47-37)41(56)45-15-19-50(5)18-14-44-40(55)24-20-33(43-13-17-49(3)4)35-34(21-24)46-30-9-6-25(51)22-28(30)38(35)53/h6-11,20-23,42-43,51-52H,12-19H2,1-5H3,(H,44,55)(H,45,56)(H,46,53)(H,47,54)/p+3/fC41H52N9O6/h44-50H/q+3
InChI_3D	1S/C41H49N9O6/c1-48(2)16-12-42-32-11-8-27(37-36(32)39(54)29-23-26(52)7-10-31(29)47-37)41(56)45-15-19-50(5)18-14-44-40(55)24-20-33(43-13-17-49(3)4)35-34(21-24)46-30-9-6-25(51)22-28(30)38(35)53/h6-11,20-23,42-43,51-52H,12-19H2,1-5H3,(H,44,55)(H,45,56)(H,46,53)(H,47,54)/p+3
AuxInfo	1/1/N:29,30,31,32,33,5,6,1,2,3,4,34,35,37,36,38,39,41,40,10,9,7,8,16,23,24,15,11,12,17,18,21,22,19,13,14,20,25,26,28,27,44,45,47,46,42,43,48,49,50,55,56,51,52,54,53/E:(1,2)(3,4)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;;s7;s8;;;s1;d9s10;s2d11;s3d12;s9d13;s14d15;s4d14;d10s13;s5d7;s6d8;s11s13;s12s14;s15;s16;;;;;;;;;;s34;s35;s36;s37;s17s19;s18s20;s21s34;s22s35;s27s36;s28s37;s29s30s38;s31s32s39;s33s40s41;d25;d26;d27;d28;s23;s24;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;s43;s44;s45;s46;s47;s48;s49;s50;s55;s56;/rC:0,-1.0057,0;1.7419,-14.7596,0;4.3422,-1.5068,0;;1.7456,-15.7669,0;5.2158,-1.0053,0;-.0033,-15.7691,0;4.3415,.5094,0;-.0018,-11.7545,0;-1.7377,-11.7566,0;.0007,-14.7638,0;3.4735,.0022,0;-.868,-13.2588,0;1.7358,0,0;.8679,-1.5033,0;-.8673,-11.2527,0;.8733,-14.259,0;3.4738,-1.0059,0;.003,-12.7561,0;1.7371,-1.0057,0;.8679,.5079,0;-1.7424,-12.7622,0;.873,-16.2716,0;5.2154,.0028,0;-.8729,-14.2617,0;2.6012,.5067,0;.8673,-3.2533,0;-.867,-10.2527,0;-2.2302,2.1419,0;-2.5962,3.5079,0;-4.7087,-10.8997,0;-6.0743,-11.2673,0;1.0002,-6.7533,0;.0019,2.0079,0;-3.4744,-12.7643,0;.0008,-4.753,0;-.0005,-8.753,0;-.8642,2.5079,0;-4.341,-12.2653,0;.0005,-5.753,0;-.0001,-7.753,0;.869,-13.2562,0;2.6038,-1.5046,0;.8679,1.5079,0;-2.6078,-13.2632,0;.0011,-3.753,0;-.0008,-9.753,0;-1.7302,3.0079,0;-5.2077,-11.7663,0;.0002,-6.753,0;-1.7397,-14.7604,0;2.5985,1.5067,0;1.7332,-3.7536,0;-1.7328,-9.7525,0;.8748,-17.2716,0;6.0818,.5022,0;-.4326,-1.2564,0;2.1744,-14.5086,0;4.3417,-2.0068,0;-.4337,.2487,0;2.1792,-16.0159,0;5.6486,-1.2557,0;-.4365,-16.0189,0;4.3406,1.0094,0;.4308,-11.5039,0;-2.1702,-11.5059,0;-1.7972,1.8919,0;-2.6632,2.3919,0;-2.4802,1.7089,0;-2.8462,3.0749,0;-2.3462,3.9409,0;-3.0292,3.7579,0;-4.2754,-11.1492,0;-5.142,-10.6502,0;-4.4592,-10.4664,0;-5.8248,-10.834,0;-6.3238,-11.7006,0;-6.5076,-11.0178,0;1,-7.2533,0;1.0003,-6.2533,0;1.5002,-6.7535,0;.2519,2.4409,0;-.2481,1.5749,0;-3.7239,-13.1976,0;-3.2249,-12.3309,0;.5008,-4.7532,0;-.4992,-4.7529,0;-.5005,-8.7529,0;.4995,-8.7532,0;-1.1142,2.0749,0;-.6142,2.9409,0;-4.0916,-11.832,0;-4.5905,-12.6986,0;-.4995,-5.7529,0;.5005,-5.7532,0;.4999,-7.7532,0;-.5001,-7.7529,0;1.3015,-13.0053,0;2.6033,-2.0046,0;1.3009,1.7579,0;-2.6072,-13.7632,0;-.4318,-3.5029,0;.4321,-10.0032,0;-1.4802,3.4409,0;-5.4571,-12.1996,0;-.4998,-6.7529,0;.4423,-17.5224,0;6.0821,1.0022,0;
Duplicates	CHEMBL107682_p0_t1;CHEMBL107682_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107682_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107682_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107682_p0_t1.sdf