CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107438_p0_t1 (7939)

Formula C₄₃H₅₆N₉O₆

MW 794.97

InChIKey ZKDKXARZFLKHEO-OKVKLTOPNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 114

Number_Heavy_Atoms 58

Number_Rings 6

Number_Bonds 119

Rotat_Bonds 22

Unbranched_Chain 4

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 2.73

logP 0.5825

PSA 201.76

MR 236.023

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 335.00574

PM7_Total_Energy_ev -9463.08254

PM7_Electronic_Energy_ev -127988.37404

PM7_Dipole_Debye 29.88255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.534

PM7_LUMO_Energy_ev -6.955

PM7_COSMO_Area_square_ang 693.98

PM7_COSMO_Volue_cubic_ang 984.65

PM7_Electron_Affinity_ev 6.955

PM7_Ionization_Energy_ev 13.534

PM7_Energy_Gap_ev 6.579

PM7_Global_Hardness_ev 3.2895

PM7_Global_Softness_ev 0.3039975680194558

PM7_Chemical_Potential_ev -10.2445

PM7_Electronigativity_ev 10.2445

PM7_Back_Donation_Energy_ev -0.822375

PM7_Electrophilicity_ev 15.95223898008816

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

SMILES c1cc(c2c(c1C(=O)NCCC[NH+](C)CCCNC(=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+](CCCNC(=O)c1ccc(c2c1[nH]c1ccc(cc1c2=O)O)NCC[NH+](C)C)CCCNC(=O)c1cc(NCC[NH+](C)C)c2c(c1)[nH]c1c(c2=O)cc(cc1)O

InChI 1/C43H53N9O6/c1-50(2)20-16-44-34-13-10-29(39-38(34)41(56)31-25-28(54)9-12-33(31)49-39)43(58)47-15-7-19-52(5)18-6-14-46-42(57)26-22-35(45-17-21-51(3)4)37-36(23-26)48-32-11-8-27(53)24-30(32)40(37)55/h8-13,22-25,44-45,53-54H,6-7,14-21H2,1-5H3,(H,46,57)(H,47,58)(H,48,55)(H,49,56)/p+3/fC43H56N9O6/h46-52H/q+3

InChI_3D 1S/C43H53N9O6/c1-50(2)20-16-44-34-13-10-29(39-38(34)41(56)31-25-28(54)9-12-33(31)49-39)43(58)47-15-7-19-52(5)18-6-14-46-42(57)26-22-35(45-17-21-51(3)4)37-36(23-26)48-32-11-8-27(53)24-30(32)40(37)55/h8-13,22-25,44-45,53-54H,6-7,14-21H2,1-5H3,(H,46,57)(H,47,58)(H,48,55)(H,49,56)/p+3

AuxInfo 1/1/N:29,30,31,32,33,35,34,5,6,1,2,3,4,37,36,38,39,41,40,42,43,10,9,7,8,16,23,24,15,11,12,17,18,21,22,19,13,14,20,25,26,28,27,46,47,49,48,44,45,50,51,52,57,58,53,54,56,55/E:(1,2)(3,4)/F:m/E:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;;s7;s8;;;s1;d9s10;s2d11;s3d12;s9d13;s14d15;s4d14;d10s13;s5d7;s6d8;s11s13;s12s14;s15;s16;;;;;;;;s34;s35;;;s34;s35;s38;s39;s17s19;s18s20;s21s38;s22s39;s27s36;s28s37;s29s30s42;s31s32s43;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;s42;s43;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s57;s58;/rC:0,-1.0057,0;1.7415,-16.0096,0;4.3422,-1.5068,0;;1.7452,-17.0169,0;5.2158,-1.0053,0;-.0037,-17.0191,0;4.3415,.5094,0;-.0022,-13.0045,0;-1.7381,-13.0066,0;.0003,-16.0138,0;3.4735,.0022,0;-.8684,-14.5088,0;1.7358,0,0;.8679,-1.5033,0;-.8677,-12.5027,0;.8729,-15.509,0;3.4738,-1.0059,0;.0026,-14.0061,0;1.7371,-1.0057,0;.8679,.5079,0;-1.7428,-14.0122,0;.8726,-17.5216,0;5.2154,.0028,0;-.8733,-15.5117,0;2.6012,.5067,0;.8676,-2.5033,0;-.8674,-11.5027,0;-2.2302,2.1419,0;-2.5962,3.5079,0;-4.7091,-12.1497,0;-6.0747,-12.5173,0;1.0001,-7.0033,0;.0007,-5.003,0;-.0005,-9.003,0;.0011,-4.003,0;-.0009,-10.003,0;.0019,2.0079,0;-3.4748,-14.0143,0;.0004,-6.003,0;-.0002,-8.003,0;-.8642,2.5079,0;-4.3414,-13.5153,0;.8686,-14.5062,0;2.6038,-1.5046,0;.8679,1.5079,0;-2.6082,-14.5132,0;.0014,-3.003,0;-.0012,-11.003,0;-1.7302,3.0079,0;-5.2081,-13.0163,0;.0001,-7.003,0;-1.7401,-16.0104,0;2.5985,1.5067,0;1.7334,-3.0036,0;-1.7332,-11.0025,0;.8744,-18.5216,0;6.0818,.5022,0;-.4326,-1.2564,0;2.174,-15.7586,0;4.3417,-2.0068,0;-.4337,.2487,0;2.1788,-17.2659,0;5.6486,-1.2557,0;-.4369,-17.2689,0;4.3406,1.0094,0;.4304,-12.7539,0;-2.1706,-12.7559,0;-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;-4.2758,-12.3992,0;-5.1424,-11.9002,0;-4.4596,-11.7164,0;-5.8252,-12.084,0;-6.3242,-12.9506,0;-6.508,-12.2678,0;.9999,-7.5033,0;1.0003,-6.5033,0;1.5001,-7.0035,0;-.4993,-5.0029,0;.5007,-5.0032,0;.4995,-9.0032,0;-.5005,-9.0029,0;.5011,-4.0032,0;-.4989,-4.0029,0;-.5009,-10.0029,0;.4991,-10.0032,0;.2519,2.4409,0;-.2481,1.5749,0;-3.7243,-14.4476,0;-3.2253,-13.5809,0;.5004,-6.0032,0;-.4996,-6.0029,0;.4998,-8.0032,0;-.5002,-8.0029,0;-1.1142,2.0749,0;-.6142,2.9409,0;-4.092,-13.082,0;-4.5909,-13.9486,0;1.3011,-14.2553,0;2.6033,-2.0046,0;1.3009,1.7579,0;-2.6076,-15.0132,0;-.4315,-2.7529,0;.4317,-11.2532,0;-1.4802,3.4409,0;-5.4575,-13.4496,0;-.4999,-7.0029,0;.4419,-18.7724,0;6.0821,1.0022,0;

Duplicates CHEMBL107438_p0_t1;CHEMBL107438_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107438_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107438_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107438_p0_t1.sdf

Formula	C₄₃H₅₆N₉O₆
MW	794.97
InChIKey	ZKDKXARZFLKHEO-OKVKLTOPNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	114
Number_Heavy_Atoms	58
Number_Rings	6
Number_Bonds	119
Rotat_Bonds	22
Unbranched_Chain	4
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	2.73
logP	0.5825
PSA	201.76
MR	236.023
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	335.00574
PM7_Total_Energy_ev	-9463.08254
PM7_Electronic_Energy_ev	-127988.37404
PM7_Dipole_Debye	29.88255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.534
PM7_LUMO_Energy_ev	-6.955
PM7_COSMO_Area_square_ang	693.98
PM7_COSMO_Volue_cubic_ang	984.65
PM7_Electron_Affinity_ev	6.955
PM7_Ionization_Energy_ev	13.534
PM7_Energy_Gap_ev	6.579
PM7_Global_Hardness_ev	3.2895
PM7_Global_Softness_ev	0.3039975680194558
PM7_Chemical_Potential_ev	-10.2445
PM7_Electronigativity_ev	10.2445
PM7_Back_Donation_Energy_ev	-0.822375
PM7_Electrophilicity_ev	15.95223898008816
OPENEYE_Name	(~{S})-3-[[1-[2-(dimethylammonio)ethylamino]-7-hydroxy-9-oxo-10~{H}-acridine-3-carbonyl]amino]propyl-[3-[[1-[2-(dimethylammonio)ethylamino]-7-hydroxy-9-oxo-10~{H}-acridine-4-carbonyl]amino]propyl]-methyl-ammonium
SMILES	c1cc(c2c(c1C(=O)NCCC[NH+](C)CCCNC(=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+](CCCNC(=O)c1ccc(c2c1[nH]c1ccc(cc1c2=O)O)NCC[NH+](C)C)CCCNC(=O)c1cc(NCC[NH+](C)C)c2c(c1)[nH]c1c(c2=O)cc(cc1)O
InChI	1/C43H53N9O6/c1-50(2)20-16-44-34-13-10-29(39-38(34)41(56)31-25-28(54)9-12-33(31)49-39)43(58)47-15-7-19-52(5)18-6-14-46-42(57)26-22-35(45-17-21-51(3)4)37-36(23-26)48-32-11-8-27(53)24-30(32)40(37)55/h8-13,22-25,44-45,53-54H,6-7,14-21H2,1-5H3,(H,46,57)(H,47,58)(H,48,55)(H,49,56)/p+3/fC43H56N9O6/h46-52H/q+3
InChI_3D	1S/C43H53N9O6/c1-50(2)20-16-44-34-13-10-29(39-38(34)41(56)31-25-28(54)9-12-33(31)49-39)43(58)47-15-7-19-52(5)18-6-14-46-42(57)26-22-35(45-17-21-51(3)4)37-36(23-26)48-32-11-8-27(53)24-30(32)40(37)55/h8-13,22-25,44-45,53-54H,6-7,14-21H2,1-5H3,(H,46,57)(H,47,58)(H,48,55)(H,49,56)/p+3
AuxInfo	1/1/N:29,30,31,32,33,35,34,5,6,1,2,3,4,37,36,38,39,41,40,42,43,10,9,7,8,16,23,24,15,11,12,17,18,21,22,19,13,14,20,25,26,28,27,46,47,49,48,44,45,50,51,52,57,58,53,54,56,55/E:(1,2)(3,4)/F:m/E:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;;s7;s8;;;s1;d9s10;s2d11;s3d12;s9d13;s14d15;s4d14;d10s13;s5d7;s6d8;s11s13;s12s14;s15;s16;;;;;;;;s34;s35;;;s34;s35;s38;s39;s17s19;s18s20;s21s38;s22s39;s27s36;s28s37;s29s30s42;s31s32s43;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;s42;s43;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s57;s58;/rC:0,-1.0057,0;1.7415,-16.0096,0;4.3422,-1.5068,0;;1.7452,-17.0169,0;5.2158,-1.0053,0;-.0037,-17.0191,0;4.3415,.5094,0;-.0022,-13.0045,0;-1.7381,-13.0066,0;.0003,-16.0138,0;3.4735,.0022,0;-.8684,-14.5088,0;1.7358,0,0;.8679,-1.5033,0;-.8677,-12.5027,0;.8729,-15.509,0;3.4738,-1.0059,0;.0026,-14.0061,0;1.7371,-1.0057,0;.8679,.5079,0;-1.7428,-14.0122,0;.8726,-17.5216,0;5.2154,.0028,0;-.8733,-15.5117,0;2.6012,.5067,0;.8676,-2.5033,0;-.8674,-11.5027,0;-2.2302,2.1419,0;-2.5962,3.5079,0;-4.7091,-12.1497,0;-6.0747,-12.5173,0;1.0001,-7.0033,0;.0007,-5.003,0;-.0005,-9.003,0;.0011,-4.003,0;-.0009,-10.003,0;.0019,2.0079,0;-3.4748,-14.0143,0;.0004,-6.003,0;-.0002,-8.003,0;-.8642,2.5079,0;-4.3414,-13.5153,0;.8686,-14.5062,0;2.6038,-1.5046,0;.8679,1.5079,0;-2.6082,-14.5132,0;.0014,-3.003,0;-.0012,-11.003,0;-1.7302,3.0079,0;-5.2081,-13.0163,0;.0001,-7.003,0;-1.7401,-16.0104,0;2.5985,1.5067,0;1.7334,-3.0036,0;-1.7332,-11.0025,0;.8744,-18.5216,0;6.0818,.5022,0;-.4326,-1.2564,0;2.174,-15.7586,0;4.3417,-2.0068,0;-.4337,.2487,0;2.1788,-17.2659,0;5.6486,-1.2557,0;-.4369,-17.2689,0;4.3406,1.0094,0;.4304,-12.7539,0;-2.1706,-12.7559,0;-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;-4.2758,-12.3992,0;-5.1424,-11.9002,0;-4.4596,-11.7164,0;-5.8252,-12.084,0;-6.3242,-12.9506,0;-6.508,-12.2678,0;.9999,-7.5033,0;1.0003,-6.5033,0;1.5001,-7.0035,0;-.4993,-5.0029,0;.5007,-5.0032,0;.4995,-9.0032,0;-.5005,-9.0029,0;.5011,-4.0032,0;-.4989,-4.0029,0;-.5009,-10.0029,0;.4991,-10.0032,0;.2519,2.4409,0;-.2481,1.5749,0;-3.7243,-14.4476,0;-3.2253,-13.5809,0;.5004,-6.0032,0;-.4996,-6.0029,0;.4998,-8.0032,0;-.5002,-8.0029,0;-1.1142,2.0749,0;-.6142,2.9409,0;-4.092,-13.082,0;-4.5909,-13.9486,0;1.3011,-14.2553,0;2.6033,-2.0046,0;1.3009,1.7579,0;-2.6076,-15.0132,0;-.4315,-2.7529,0;.4317,-11.2532,0;-1.4802,3.4409,0;-5.4575,-13.4496,0;-.4999,-7.0029,0;.4419,-18.7724,0;6.0821,1.0022,0;
Duplicates	CHEMBL107438_p0_t1;CHEMBL107438_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107438_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107438_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107438_p0_t1.sdf