CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104107_p0_t1 (4248)

Formula C₄₃H₅₆N₉O₄

MW 762.97

InChIKey YIAKCAQFRPYEOW-FRYWTJTINA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 112

Number_Heavy_Atoms 56

Number_Rings 6

Number_Bonds 117

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 13

HB_Donor 9

HB_Acceptor 4

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 4.5

logP 1.1713

PSA 161.3

MR 231.977

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 414.78886

PM7_Total_Energy_ev -8872.3711

PM7_Electronic_Energy_ev -123287.61667

PM7_Dipole_Debye 19.6717

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.176

PM7_LUMO_Energy_ev -6.912

PM7_COSMO_Area_square_ang 636.55

PM7_COSMO_Volue_cubic_ang 953.01

PM7_Electron_Affinity_ev 6.912

PM7_Ionization_Energy_ev 14.176

PM7_Energy_Gap_ev 7.264

PM7_Global_Hardness_ev 3.632

PM7_Global_Softness_ev 0.2753303964757709

PM7_Chemical_Potential_ev -10.544

PM7_Electronigativity_ev 10.544

PM7_Back_Donation_Energy_ev -0.908

PM7_Electrophilicity_ev 15.305057268722466

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

SMILES c1ccc2c(c1)c(=O)c3c([nH]2)cc(cc3NCC[NH+](C)C)C(=O)NCCC[NH+](C)CCCNC(=O)c4ccc(c5c4[nH]c6ccccc6c5=O)NCC[NH+](C)C

Canonical_SMILES C[N@H+](CCCNC(=O)c1cc(NCC[NH+](C)C)c2c(c1)[nH]c1c(c2=O)cccc1)CCCNC(=O)c1ccc(c2c1[nH]c1ccccc1c2=O)NCC[NH+](C)C

InChI 1/C43H53N9O4/c1-50(2)24-20-44-34-17-16-31(39-38(34)41(54)30-13-7-9-15-33(30)49-39)43(56)47-19-11-23-52(5)22-10-18-46-42(55)28-26-35(45-21-25-51(3)4)37-36(27-28)48-32-14-8-6-12-29(32)40(37)53/h6-9,12-17,26-27,44-45H,10-11,18-25H2,1-5H3,(H,46,55)(H,47,56)(H,48,53)(H,49,54)/p+3/fC43H56N9O4/h46-52H/q+3

InChI_3D 1S/C43H53N9O4/c1-50(2)24-20-44-34-17-16-31(39-38(34)41(54)30-13-7-9-15-33(30)49-39)43(56)47-19-11-23-52(5)22-10-18-46-42(55)28-26-35(45-21-25-51(3)4)37-36(27-28)48-32-14-8-6-12-29(32)40(37)53/h6-9,12-17,26-27,44-45H,10-11,18-25H2,1-5H3,(H,46,55)(H,47,56)(H,48,53)(H,49,54)/p+3

AuxInfo 1/1/N:29,30,31,32,33,1,2,3,4,35,34,5,6,8,9,7,10,37,36,38,39,41,40,42,43,12,11,18,13,14,17,19,20,23,24,21,15,16,22,25,26,28,27,46,47,49,48,44,45,50,51,52,53,54,56,55/E:(1,2)(3,4)/F:m/E:m/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s4;d7;;;d5;d6;;;s7;d11s12;d8s13;d9s14;s11d15;s16d17;s10d16;d12s15;s13s15;s14s16;s17;s18;;;;;;;;s34;s35;;;s34;s35;s38;s39;s19s21;s20s22;s23s38;s24s39;s27s36;s28s37;s29s30s42;s31s32s43;s33s40s41;d25;d26;d27;d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;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;/rC:;10.7868,-12.051,0;0,-1.0057,0;9.7811,-12.0489,0;.8679,.5079,0;11.2965,-11.1841,0;9.7923,-6.8331,0;.8679,-1.5033,0;9.2853,-11.18,0;10.8004,-6.8356,0;4.3422,-1.5068,0;5.2154,.0028,0;1.7358,0,0;10.7904,-10.3152,0;3.4735,.0022,0;10.7962,-8.5775,0;9.289,-7.7057,0;5.2158,-1.0053,0;1.7371,-1.0057,0;9.7847,-10.3118,0;3.4738,-1.0059,0;9.7881,-8.5751,0;11.3052,-7.7106,0;4.3415,.5094,0;2.6012,.5067,0;11.2989,-9.4508,0;7.539,-7.7039,0;6.0813,-1.5062,0;12.9509,-4.6187,0;14.3183,-4.2579,0;6.4338,3.8791,0;7.8004,3.5154,0;9.909,-3.8762,0;8.0417,-5.1063,0;8.6789,-2.0089,0;7.5408,-5.9718,0;7.8134,-1.508,0;12.8085,-6.8502,0;5.2049,2.0109,0;8.5426,-4.2408,0;9.5444,-2.5098,0;13.3117,-5.9861,0;6.0701,2.5124,0;2.6038,-1.5046,0;9.2876,-9.4441,0;12.3052,-7.7143,0;4.3398,1.5094,0;7.0399,-6.8373,0;6.9479,-1.0071,0;13.815,-5.122,0;6.9352,3.0139,0;9.0435,-3.3753,0;2.5985,1.5067,0;12.2989,-9.4556,0;7.0381,-8.5694,0;6.0803,-2.5062,0;-.4337,.2487,0;11.0346,-12.4852,0;-.4326,-1.2564,0;9.5296,-12.481,0;.8679,1.0079,0;11.7965,-11.1852,0;9.5427,-6.3998,0;.8677,-2.0033,0;8.7853,-11.1791,0;11.051,-6.4029,0;4.3417,-2.0068,0;5.6486,.2525,0;12.6993,-5.0508,0;13.2026,-4.1866,0;12.5188,-4.3671,0;13.8863,-4.0062,0;14.7504,-4.5095,0;14.57,-3.8258,0;6.0012,3.6283,0;6.8663,4.1298,0;6.183,4.3116,0;7.5497,3.948,0;8.0512,3.0828,0;8.233,3.7661,0;10.1594,-3.4434,0;9.6585,-4.3089,0;10.3417,-4.1266,0;7.6089,-4.8559,0;8.4744,-5.3568,0;8.9293,-1.5761,0;8.4284,-2.4416,0;7.9735,-6.2223,0;7.108,-5.7214,0;7.5629,-1.9407,0;8.0638,-1.0752,0;13.2405,-7.1019,0;12.3764,-6.5986,0;5.4557,1.5783,0;4.9542,2.4435,0;8.1098,-3.9904,0;8.9753,-4.4913,0;9.9771,-2.7602,0;9.7948,-2.077,0;12.8797,-5.7345,0;13.7438,-6.2378,0;5.8193,2.945,0;6.3208,2.0798,0;2.6033,-2.0046,0;8.7876,-9.4435,0;12.5535,-8.1483,0;3.9063,1.7586,0;6.5399,-6.8368,0;6.9484,-.5071,0;14.2471,-5.3736,0;7.186,2.5813,0;8.6107,-3.1248,0;

Duplicates CHEMBL104107_p0_t1;CHEMBL104107_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104107_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104107_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104107_p0_t1.sdf

Formula	C₄₃H₅₆N₉O₄
MW	762.97
InChIKey	YIAKCAQFRPYEOW-FRYWTJTINA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	112
Number_Heavy_Atoms	56
Number_Rings	6
Number_Bonds	117
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	13
HB_Donor	9
HB_Acceptor	4
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	4.5
logP	1.1713
PSA	161.3
MR	231.977
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	414.78886
PM7_Total_Energy_ev	-8872.3711
PM7_Electronic_Energy_ev	-123287.61667
PM7_Dipole_Debye	19.6717
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.176
PM7_LUMO_Energy_ev	-6.912
PM7_COSMO_Area_square_ang	636.55
PM7_COSMO_Volue_cubic_ang	953.01
PM7_Electron_Affinity_ev	6.912
PM7_Ionization_Energy_ev	14.176
PM7_Energy_Gap_ev	7.264
PM7_Global_Hardness_ev	3.632
PM7_Global_Softness_ev	0.2753303964757709
PM7_Chemical_Potential_ev	-10.544
PM7_Electronigativity_ev	10.544
PM7_Back_Donation_Energy_ev	-0.908
PM7_Electrophilicity_ev	15.305057268722466
OPENEYE_Name	(~{R})-3-[[1-[2-(dimethylammonio)ethylamino]-9-oxo-10~{H}-acridine-3-carbonyl]amino]propyl-[3-[[1-[2-(dimethylammonio)ethylamino]-9-oxo-10~{H}-acridine-4-carbonyl]amino]propyl]-methyl-ammonium
SMILES	c1ccc2c(c1)c(=O)c3c([nH]2)cc(cc3NCC[NH+](C)C)C(=O)NCCC[NH+](C)CCCNC(=O)c4ccc(c5c4[nH]c6ccccc6c5=O)NCC[NH+](C)C
Canonical_SMILES	C[N@H+](CCCNC(=O)c1cc(NCC[NH+](C)C)c2c(c1)[nH]c1c(c2=O)cccc1)CCCNC(=O)c1ccc(c2c1[nH]c1ccccc1c2=O)NCC[NH+](C)C
InChI	1/C43H53N9O4/c1-50(2)24-20-44-34-17-16-31(39-38(34)41(54)30-13-7-9-15-33(30)49-39)43(56)47-19-11-23-52(5)22-10-18-46-42(55)28-26-35(45-21-25-51(3)4)37-36(27-28)48-32-14-8-6-12-29(32)40(37)53/h6-9,12-17,26-27,44-45H,10-11,18-25H2,1-5H3,(H,46,55)(H,47,56)(H,48,53)(H,49,54)/p+3/fC43H56N9O4/h46-52H/q+3
InChI_3D	1S/C43H53N9O4/c1-50(2)24-20-44-34-17-16-31(39-38(34)41(54)30-13-7-9-15-33(30)49-39)43(56)47-19-11-23-52(5)22-10-18-46-42(55)28-26-35(45-21-25-51(3)4)37-36(27-28)48-32-14-8-6-12-29(32)40(37)53/h6-9,12-17,26-27,44-45H,10-11,18-25H2,1-5H3,(H,46,55)(H,47,56)(H,48,53)(H,49,54)/p+3
AuxInfo	1/1/N:29,30,31,32,33,1,2,3,4,35,34,5,6,8,9,7,10,37,36,38,39,41,40,42,43,12,11,18,13,14,17,19,20,23,24,21,15,16,22,25,26,28,27,46,47,49,48,44,45,50,51,52,53,54,56,55/E:(1,2)(3,4)/F:m/E:m/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s4;d7;;;d5;d6;;;s7;d11s12;d8s13;d9s14;s11d15;s16d17;s10d16;d12s15;s13s15;s14s16;s17;s18;;;;;;;;s34;s35;;;s34;s35;s38;s39;s19s21;s20s22;s23s38;s24s39;s27s36;s28s37;s29s30s42;s31s32s43;s33s40s41;d25;d26;d27;d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;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;/rC:;10.7868,-12.051,0;0,-1.0057,0;9.7811,-12.0489,0;.8679,.5079,0;11.2965,-11.1841,0;9.7923,-6.8331,0;.8679,-1.5033,0;9.2853,-11.18,0;10.8004,-6.8356,0;4.3422,-1.5068,0;5.2154,.0028,0;1.7358,0,0;10.7904,-10.3152,0;3.4735,.0022,0;10.7962,-8.5775,0;9.289,-7.7057,0;5.2158,-1.0053,0;1.7371,-1.0057,0;9.7847,-10.3118,0;3.4738,-1.0059,0;9.7881,-8.5751,0;11.3052,-7.7106,0;4.3415,.5094,0;2.6012,.5067,0;11.2989,-9.4508,0;7.539,-7.7039,0;6.0813,-1.5062,0;12.9509,-4.6187,0;14.3183,-4.2579,0;6.4338,3.8791,0;7.8004,3.5154,0;9.909,-3.8762,0;8.0417,-5.1063,0;8.6789,-2.0089,0;7.5408,-5.9718,0;7.8134,-1.508,0;12.8085,-6.8502,0;5.2049,2.0109,0;8.5426,-4.2408,0;9.5444,-2.5098,0;13.3117,-5.9861,0;6.0701,2.5124,0;2.6038,-1.5046,0;9.2876,-9.4441,0;12.3052,-7.7143,0;4.3398,1.5094,0;7.0399,-6.8373,0;6.9479,-1.0071,0;13.815,-5.122,0;6.9352,3.0139,0;9.0435,-3.3753,0;2.5985,1.5067,0;12.2989,-9.4556,0;7.0381,-8.5694,0;6.0803,-2.5062,0;-.4337,.2487,0;11.0346,-12.4852,0;-.4326,-1.2564,0;9.5296,-12.481,0;.8679,1.0079,0;11.7965,-11.1852,0;9.5427,-6.3998,0;.8677,-2.0033,0;8.7853,-11.1791,0;11.051,-6.4029,0;4.3417,-2.0068,0;5.6486,.2525,0;12.6993,-5.0508,0;13.2026,-4.1866,0;12.5188,-4.3671,0;13.8863,-4.0062,0;14.7504,-4.5095,0;14.57,-3.8258,0;6.0012,3.6283,0;6.8663,4.1298,0;6.183,4.3116,0;7.5497,3.948,0;8.0512,3.0828,0;8.233,3.7661,0;10.1594,-3.4434,0;9.6585,-4.3089,0;10.3417,-4.1266,0;7.6089,-4.8559,0;8.4744,-5.3568,0;8.9293,-1.5761,0;8.4284,-2.4416,0;7.9735,-6.2223,0;7.108,-5.7214,0;7.5629,-1.9407,0;8.0638,-1.0752,0;13.2405,-7.1019,0;12.3764,-6.5986,0;5.4557,1.5783,0;4.9542,2.4435,0;8.1098,-3.9904,0;8.9753,-4.4913,0;9.9771,-2.7602,0;9.7948,-2.077,0;12.8797,-5.7345,0;13.7438,-6.2378,0;5.8193,2.945,0;6.3208,2.0798,0;2.6033,-2.0046,0;8.7876,-9.4435,0;12.5535,-8.1483,0;3.9063,1.7586,0;6.5399,-6.8368,0;6.9484,-.5071,0;14.2471,-5.3736,0;7.186,2.5813,0;8.6107,-3.1248,0;
Duplicates	CHEMBL104107_p0_t1;CHEMBL104107_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104107_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104107_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104107_p0_t1.sdf