CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106830_p7_t0 (7246)

Formula C₃₉H₄₆N₈O₄

MW 690.84

InChIKey DWOLQDFMOWXBDT-CNUPHWJJNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 97

Number_Heavy_Atoms 51

Number_Rings 6

Number_Bonds 102

Rotat_Bonds 18

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 12

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 3.98

logP 3.0911

PSA 157.38

MR 206.99

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 296.88361

PM7_Total_Energy_ev -8066.08867

PM7_Electronic_Energy_ev -97839.47522

PM7_Dipole_Debye 30.16182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.385

PM7_LUMO_Energy_ev -5.527

PM7_COSMO_Area_square_ang 649.63

PM7_COSMO_Volue_cubic_ang 844.78

PM7_Electron_Affinity_ev 5.527

PM7_Ionization_Energy_ev 11.385

PM7_Energy_Gap_ev 5.858

PM7_Global_Hardness_ev 2.929

PM7_Global_Softness_ev 0.3414134516899966

PM7_Chemical_Potential_ev -8.456

PM7_Electronigativity_ev 8.456

PM7_Back_Donation_Energy_ev -0.73225

PM7_Electrophilicity_ev 12.206202799590304

OPENEYE_Name 2-[[3-[3-[[1-[2-(dimethylammonio)ethylamino]-9-hydroxy-acridine-4-carbonyl]amino]propylcarbamoyl]-9-hydroxy-acridin-1-yl]amino]ethyl-dimethyl-ammonium

SMILES c1ccc2c(c1)c(c3c(n2)cc(cc3NCC[NH+](C)C)C(=O)NCCCNC(=O)c4ccc(c5c4nc6ccccc6c5O)NCC[NH+](C)C)O

Canonical_SMILES C[NH+](CCNc1ccc(c2c1c(O)c1c(n2)cccc1)C(=O)NCCCNC(=O)c1cc(NCC[NH+](C)C)c2c(c1)nc1c(c2O)cccc1)C

InChI 1/C39H44N8O4/c1-46(2)20-18-40-30-15-14-27(35-34(30)37(49)26-11-6-8-13-29(26)45-35)39(51)43-17-9-16-42-38(50)24-22-31(41-19-21-47(3)4)33-32(23-24)44-28-12-7-5-10-25(28)36(33)48/h5-8,10-15,22-23,40-41H,9,16-21H2,1-4H3,(H,42,50)(H,43,51)(H,44,48)(H,45,49)/p+2/fC39H46N8O4/h42-43,46-49H/q+2

InChI_3D 1S/C39H44N8O4/c1-46(2)20-18-40-30-15-14-27(35-34(30)37(49)26-11-6-8-13-29(26)45-35)39(51)43-17-9-16-42-38(50)24-22-31(41-19-21-47(3)4)33-32(23-24)44-28-12-7-5-10-25(28)36(33)48/h5-8,10-15,22-23,40-41H,9,16-21H2,1-4H3,(H,42,50)(H,43,51)(H,44,48)(H,45,49)/p+2

AuxInfo 1/1/N:29,30,31,32,1,2,3,4,33,5,6,8,9,7,10,35,34,36,37,38,39,12,11,18,13,14,17,19,20,23,24,21,15,16,22,25,26,28,27,42,43,45,44,40,41,46,47,50,51,49,48/E:(1,2)(3,4)/F:m/E:m/rA:97nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s4;s7;;;d5;d6;;;d7;d11s12;d8s13;d9s14;s11s15;s16s17;d10s16;d12s15;s13d15;s14d16;s17;s18;;;;;;s33;s33;;;s36;s37;s19d21;s20d22;s23s36;s24s37;s27s34;s28s35;s29s30s38;s31s32s39;d27;d28;s25;s26;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;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s42;s43;s44;s45;s50;s51;s46;s47;/rC:;10.6823,-8.948,0;0,-1.0057,0;11.1852,-8.077,0;.8679,.5079,0;9.6767,-8.9539,0;6.668,-5.4695,0;.8679,-1.5033,0;10.6823,-7.2122,0;6.1643,-6.3427,0;4.3422,-1.5068,0;5.2154,.0028,0;1.7358,0,0;9.1791,-8.0801,0;3.4735,.0022,0;7.6731,-7.2131,0;7.6753,-5.472,0;5.2158,-1.0053,0;1.7371,-1.0057,0;9.6808,-7.2085,0;3.4738,-1.0059,0;8.1769,-6.3399,0;6.6678,-7.2184,0;4.3415,.5094,0;2.6012,.5067,0;8.1763,-8.0862,0;8.1762,-4.6064,0;6.0813,-1.5062,0;3.1675,-7.0904,0;2.1693,-8.0922,0;6.4338,3.8791,0;7.8004,3.5154,0;8.6789,-2.0089,0;8.178,-2.8744,0;7.8134,-1.508,0;5.1693,-8.087,0;5.2049,2.0109,0;4.1693,-8.0887,0;6.0701,2.5124,0;2.6038,-1.5046,0;9.1797,-6.3431,0;6.1693,-8.0853,0;4.3398,1.5094,0;7.6771,-3.7399,0;6.9479,-1.0071,0;3.1693,-8.0904,0;6.9352,3.0139,0;9.1762,-4.6075,0;6.0803,-2.5062,0;2.5985,1.5067,0;7.6786,-8.9536,0;-.4337,.2487,0;10.9336,-9.3803,0;-.4326,-1.2564,0;11.6852,-8.0763,0;.8679,1.0079,0;9.4267,-9.3869,0;6.4184,-5.0362,0;.8677,-2.0033,0;10.9325,-6.7792,0;5.6643,-6.3424,0;4.3417,-2.0068,0;5.6486,.2525,0;3.6675,-7.0896,0;2.6675,-7.0913,0;3.1667,-6.5904,0;2.1684,-7.5922,0;2.1701,-8.5922,0;1.6693,-8.093,0;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;8.9293,-1.5761,0;9.1116,-2.2593,0;8.6107,-3.1248,0;7.7452,-2.6239,0;7.5629,-1.9407,0;8.0638,-1.0752,0;5.1701,-8.587,0;5.1684,-7.587,0;5.4557,1.5783,0;4.9542,2.4435,0;4.1684,-7.5887,0;4.1701,-8.5887,0;5.8193,2.945,0;6.3208,2.0798,0;6.42,-8.5178,0;3.9063,1.7586,0;7.1771,-3.7394,0;6.9484,-.5071,0;2.1648,1.7555,0;7.9297,-9.3859,0;3.1701,-8.5904,0;7.186,2.5813,0;

Duplicates CHEMBL106830_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106830_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106830_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106830_p7_t0.sdf

Formula	C₃₉H₄₆N₈O₄
MW	690.84
InChIKey	DWOLQDFMOWXBDT-CNUPHWJJNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	97
Number_Heavy_Atoms	51
Number_Rings	6
Number_Bonds	102
Rotat_Bonds	18
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	12
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	3.98
logP	3.0911
PSA	157.38
MR	206.99
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	296.88361
PM7_Total_Energy_ev	-8066.08867
PM7_Electronic_Energy_ev	-97839.47522
PM7_Dipole_Debye	30.16182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.385
PM7_LUMO_Energy_ev	-5.527
PM7_COSMO_Area_square_ang	649.63
PM7_COSMO_Volue_cubic_ang	844.78
PM7_Electron_Affinity_ev	5.527
PM7_Ionization_Energy_ev	11.385
PM7_Energy_Gap_ev	5.858
PM7_Global_Hardness_ev	2.929
PM7_Global_Softness_ev	0.3414134516899966
PM7_Chemical_Potential_ev	-8.456
PM7_Electronigativity_ev	8.456
PM7_Back_Donation_Energy_ev	-0.73225
PM7_Electrophilicity_ev	12.206202799590304
OPENEYE_Name	2-[[3-[3-[[1-[2-(dimethylammonio)ethylamino]-9-hydroxy-acridine-4-carbonyl]amino]propylcarbamoyl]-9-hydroxy-acridin-1-yl]amino]ethyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)c(c3c(n2)cc(cc3NCC[NH+](C)C)C(=O)NCCCNC(=O)c4ccc(c5c4nc6ccccc6c5O)NCC[NH+](C)C)O
Canonical_SMILES	C[NH+](CCNc1ccc(c2c1c(O)c1c(n2)cccc1)C(=O)NCCCNC(=O)c1cc(NCC[NH+](C)C)c2c(c1)nc1c(c2O)cccc1)C
InChI	1/C39H44N8O4/c1-46(2)20-18-40-30-15-14-27(35-34(30)37(49)26-11-6-8-13-29(26)45-35)39(51)43-17-9-16-42-38(50)24-22-31(41-19-21-47(3)4)33-32(23-24)44-28-12-7-5-10-25(28)36(33)48/h5-8,10-15,22-23,40-41H,9,16-21H2,1-4H3,(H,42,50)(H,43,51)(H,44,48)(H,45,49)/p+2/fC39H46N8O4/h42-43,46-49H/q+2
InChI_3D	1S/C39H44N8O4/c1-46(2)20-18-40-30-15-14-27(35-34(30)37(49)26-11-6-8-13-29(26)45-35)39(51)43-17-9-16-42-38(50)24-22-31(41-19-21-47(3)4)33-32(23-24)44-28-12-7-5-10-25(28)36(33)48/h5-8,10-15,22-23,40-41H,9,16-21H2,1-4H3,(H,42,50)(H,43,51)(H,44,48)(H,45,49)/p+2
AuxInfo	1/1/N:29,30,31,32,1,2,3,4,33,5,6,8,9,7,10,35,34,36,37,38,39,12,11,18,13,14,17,19,20,23,24,21,15,16,22,25,26,28,27,42,43,45,44,40,41,46,47,50,51,49,48/E:(1,2)(3,4)/F:m/E:m/rA:97nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s4;s7;;;d5;d6;;;d7;d11s12;d8s13;d9s14;s11s15;s16s17;d10s16;d12s15;s13d15;s14d16;s17;s18;;;;;;s33;s33;;;s36;s37;s19d21;s20d22;s23s36;s24s37;s27s34;s28s35;s29s30s38;s31s32s39;d27;d28;s25;s26;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;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s42;s43;s44;s45;s50;s51;s46;s47;/rC:;10.6823,-8.948,0;0,-1.0057,0;11.1852,-8.077,0;.8679,.5079,0;9.6767,-8.9539,0;6.668,-5.4695,0;.8679,-1.5033,0;10.6823,-7.2122,0;6.1643,-6.3427,0;4.3422,-1.5068,0;5.2154,.0028,0;1.7358,0,0;9.1791,-8.0801,0;3.4735,.0022,0;7.6731,-7.2131,0;7.6753,-5.472,0;5.2158,-1.0053,0;1.7371,-1.0057,0;9.6808,-7.2085,0;3.4738,-1.0059,0;8.1769,-6.3399,0;6.6678,-7.2184,0;4.3415,.5094,0;2.6012,.5067,0;8.1763,-8.0862,0;8.1762,-4.6064,0;6.0813,-1.5062,0;3.1675,-7.0904,0;2.1693,-8.0922,0;6.4338,3.8791,0;7.8004,3.5154,0;8.6789,-2.0089,0;8.178,-2.8744,0;7.8134,-1.508,0;5.1693,-8.087,0;5.2049,2.0109,0;4.1693,-8.0887,0;6.0701,2.5124,0;2.6038,-1.5046,0;9.1797,-6.3431,0;6.1693,-8.0853,0;4.3398,1.5094,0;7.6771,-3.7399,0;6.9479,-1.0071,0;3.1693,-8.0904,0;6.9352,3.0139,0;9.1762,-4.6075,0;6.0803,-2.5062,0;2.5985,1.5067,0;7.6786,-8.9536,0;-.4337,.2487,0;10.9336,-9.3803,0;-.4326,-1.2564,0;11.6852,-8.0763,0;.8679,1.0079,0;9.4267,-9.3869,0;6.4184,-5.0362,0;.8677,-2.0033,0;10.9325,-6.7792,0;5.6643,-6.3424,0;4.3417,-2.0068,0;5.6486,.2525,0;3.6675,-7.0896,0;2.6675,-7.0913,0;3.1667,-6.5904,0;2.1684,-7.5922,0;2.1701,-8.5922,0;1.6693,-8.093,0;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;8.9293,-1.5761,0;9.1116,-2.2593,0;8.6107,-3.1248,0;7.7452,-2.6239,0;7.5629,-1.9407,0;8.0638,-1.0752,0;5.1701,-8.587,0;5.1684,-7.587,0;5.4557,1.5783,0;4.9542,2.4435,0;4.1684,-7.5887,0;4.1701,-8.5887,0;5.8193,2.945,0;6.3208,2.0798,0;6.42,-8.5178,0;3.9063,1.7586,0;7.1771,-3.7394,0;6.9484,-.5071,0;2.1648,1.7555,0;7.9297,-9.3859,0;3.1701,-8.5904,0;7.186,2.5813,0;
Duplicates	CHEMBL106830_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106830_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106830_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106830_p7_t0.sdf