CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107682_p0_t0 (8211)

Formula C₄₁H₄₉N₉O₆

MW 763.9

InChIKey UAXQSMZGPZGSDV-MVPNNWSJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 56

Number_Rings 6

Number_Bonds 110

Rotat_Bonds 22

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 15

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 1.72

logP 4.8782

PSA 198.68

MR 221.031

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.79843

PM7_Total_Energy_ev -9143.01776

PM7_Electronic_Energy_ev -102804.37325

PM7_Dipole_Debye 11.24652

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.916

PM7_LUMO_Energy_ev -1.627

PM7_COSMO_Area_square_ang 767.11

PM7_COSMO_Volue_cubic_ang 908.31

PM7_Electron_Affinity_ev 1.627

PM7_Ionization_Energy_ev 7.916

PM7_Energy_Gap_ev 6.289

PM7_Global_Hardness_ev 3.1445

PM7_Global_Softness_ev 0.3180155827635554

PM7_Chemical_Potential_ev -4.7715

PM7_Electronigativity_ev 4.7715

PM7_Back_Donation_Energy_ev -0.786125

PM7_Electrophilicity_ev 3.620164135792654

OPENEYE_Name 1-[2-(dimethylamino)ethylamino]-~{N}-[2-[2-[[1-[2-(dimethylamino)ethylamino]-7,9-dihydroxy-acridine-4-carbonyl]amino]ethyl-methyl-amino]ethyl]-7,9-dihydroxy-acridine-3-carboxamide

SMILES c1cc(c2c(c1C(=O)NCCN(C)CCNC(=O)c3cc4c(c(c3)NCCN(C)C)c(c5cc(ccc5n4)O)O)nc6ccc(cc6c2O)O)NCCN(C)C

Canonical_SMILES CN(CCNC(=O)c1ccc(c2c1nc1ccc(cc1c2O)O)NCCN(C)C)CCNC(=O)c1cc(NCCN(C)C)c2c(c1)nc1c(c2O)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)/f/h44-45,53-54H

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)

AuxInfo 1/1/N:29,30,31,32,33,5,6,1,2,3,4,34,35,37,36,38,39,41,40,10,9,7,8,16,23,24,15,11,12,17,18,21,22,19,13,14,20,25,26,28,27,44,45,47,46,42,43,48,49,50,53,54,55,56,52,51/E:(1,2)(3,4)/F:m/E:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;;s7;s8;;;s1;d9s10;s2d11;s3s12;s9s13;s14d15;s4d14;d10s13;s5d7;s6d8;s11d13;d12s14;s15;s16;;;;;;;;;;s34;s35;s36;s37;s17d19;d18s20;s21s34;s22s35;s27s36;s28s37;s29s30s38;s31s32s39;s33s40s41;d27;d28;s23;s24;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;s44;s45;s46;s47;s53;s54;s55;s56;/rC:0,-1.0057,0;10.4037,-6.9987,0;4.3422,-1.5068,0;;11.2779,-7.4992,0;5.2158,-1.0053,0;10.4054,-9.0149,0;4.3415,.5094,0;6.9294,-7.0063,0;6.0633,-8.5107,0;9.5368,-8.5088,0;3.4735,.0022,0;7.7991,-8.5086,0;1.7358,0,0;.8679,-1.5033,0;6.0621,-7.505,0;9.5359,-7.5007,0;3.4738,-1.0059,0;7.7992,-7.5029,0;1.7371,-1.0057,0;.8679,.5079,0;6.9318,-9.0175,0;11.2787,-8.5073,0;5.2154,.0028,0;8.6651,-9.0143,0;2.6012,.5067,0;.8676,-2.5033,0;5.1963,-7.0047,0;-1.7302,4.0079,0;-2.5962,2.5079,0;3.4701,-11.0216,0;4.3379,-12.5206,0;.8663,-6.5033,0;.0019,2.0079,0;6.0676,-10.5186,0;1.7331,-4.0036,0;3.4642,-7.0041,0;-.8642,2.5079,0;5.2021,-11.0196,0;1.7328,-5.0036,0;2.5983,-6.5039,0;8.6653,-7.003,0;2.6038,-1.5046,0;.8679,1.5079,0;6.933,-10.0175,0;1.7334,-3.0036,0;4.3301,-7.5044,0;-1.7302,3.0079,0;4.3367,-11.5206,0;1.7325,-6.0036,0;.0014,-3.003,0;5.1966,-6.0047,0;12.1457,-9.0057,0;6.0818,.5022,0;8.6636,-10.0143,0;2.5985,1.5067,0;-.4326,-1.2564,0;10.4026,-6.4987,0;4.3417,-2.0068,0;-.4337,.2487,0;11.7104,-7.2482,0;5.6486,-1.2557,0;10.4051,-9.5149,0;4.3406,1.0094,0;6.9287,-6.5063,0;5.6299,-8.7599,0;-1.2302,4.0079,0;-2.2302,4.0079,0;-1.7302,4.5079,0;-2.8462,2.9409,0;-2.3462,2.0749,0;-3.0292,2.2579,0;3.7196,-10.5883,0;3.2206,-11.455,0;3.0368,-10.7722,0;3.8379,-12.5212,0;4.8379,-12.52,0;4.3385,-13.0206,0;.6164,-6.0702,0;.4332,-6.7532,0;1.1161,-6.9364,0;-.2481,1.5749,0;.2519,2.4409,0;6.3181,-10.9513,0;5.817,-10.0859,0;1.2331,-4.0034,0;2.2331,-4.0037,0;3.7143,-6.5712,0;3.2141,-7.4371,0;-.6142,2.9409,0;-1.1142,2.0749,0;4.9516,-10.5869,0;5.4526,-11.4523,0;2.2328,-5.0037,0;1.2328,-5.0034,0;2.3482,-6.9368,0;2.8485,-6.0709,0;1.3009,1.7579,0;7.3663,-10.267,0;2.1665,-2.7537,0;4.3299,-8.0044,0;12.1466,-9.5057,0;6.0821,1.0022,0;9.0963,-10.2649,0;3.0309,1.7579,0;

Duplicates CHEMBL107682_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107682_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107682_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107682_p0_t0.sdf

Formula	C₄₁H₄₉N₉O₆
MW	763.9
InChIKey	UAXQSMZGPZGSDV-MVPNNWSJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	56
Number_Rings	6
Number_Bonds	110
Rotat_Bonds	22
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	15
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	1.72
logP	4.8782
PSA	198.68
MR	221.031
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.79843
PM7_Total_Energy_ev	-9143.01776
PM7_Electronic_Energy_ev	-102804.37325
PM7_Dipole_Debye	11.24652
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.916
PM7_LUMO_Energy_ev	-1.627
PM7_COSMO_Area_square_ang	767.11
PM7_COSMO_Volue_cubic_ang	908.31
PM7_Electron_Affinity_ev	1.627
PM7_Ionization_Energy_ev	7.916
PM7_Energy_Gap_ev	6.289
PM7_Global_Hardness_ev	3.1445
PM7_Global_Softness_ev	0.3180155827635554
PM7_Chemical_Potential_ev	-4.7715
PM7_Electronigativity_ev	4.7715
PM7_Back_Donation_Energy_ev	-0.786125
PM7_Electrophilicity_ev	3.620164135792654
OPENEYE_Name	1-[2-(dimethylamino)ethylamino]-~{N}-[2-[2-[[1-[2-(dimethylamino)ethylamino]-7,9-dihydroxy-acridine-4-carbonyl]amino]ethyl-methyl-amino]ethyl]-7,9-dihydroxy-acridine-3-carboxamide
SMILES	c1cc(c2c(c1C(=O)NCCN(C)CCNC(=O)c3cc4c(c(c3)NCCN(C)C)c(c5cc(ccc5n4)O)O)nc6ccc(cc6c2O)O)NCCN(C)C
Canonical_SMILES	CN(CCNC(=O)c1ccc(c2c1nc1ccc(cc1c2O)O)NCCN(C)C)CCNC(=O)c1cc(NCCN(C)C)c2c(c1)nc1c(c2O)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)/f/h44-45,53-54H
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)
AuxInfo	1/1/N:29,30,31,32,33,5,6,1,2,3,4,34,35,37,36,38,39,41,40,10,9,7,8,16,23,24,15,11,12,17,18,21,22,19,13,14,20,25,26,28,27,44,45,47,46,42,43,48,49,50,53,54,55,56,52,51/E:(1,2)(3,4)/F:m/E:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;;s7;s8;;;s1;d9s10;s2d11;s3s12;s9s13;s14d15;s4d14;d10s13;s5d7;s6d8;s11d13;d12s14;s15;s16;;;;;;;;;;s34;s35;s36;s37;s17d19;d18s20;s21s34;s22s35;s27s36;s28s37;s29s30s38;s31s32s39;s33s40s41;d27;d28;s23;s24;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;s44;s45;s46;s47;s53;s54;s55;s56;/rC:0,-1.0057,0;10.4037,-6.9987,0;4.3422,-1.5068,0;;11.2779,-7.4992,0;5.2158,-1.0053,0;10.4054,-9.0149,0;4.3415,.5094,0;6.9294,-7.0063,0;6.0633,-8.5107,0;9.5368,-8.5088,0;3.4735,.0022,0;7.7991,-8.5086,0;1.7358,0,0;.8679,-1.5033,0;6.0621,-7.505,0;9.5359,-7.5007,0;3.4738,-1.0059,0;7.7992,-7.5029,0;1.7371,-1.0057,0;.8679,.5079,0;6.9318,-9.0175,0;11.2787,-8.5073,0;5.2154,.0028,0;8.6651,-9.0143,0;2.6012,.5067,0;.8676,-2.5033,0;5.1963,-7.0047,0;-1.7302,4.0079,0;-2.5962,2.5079,0;3.4701,-11.0216,0;4.3379,-12.5206,0;.8663,-6.5033,0;.0019,2.0079,0;6.0676,-10.5186,0;1.7331,-4.0036,0;3.4642,-7.0041,0;-.8642,2.5079,0;5.2021,-11.0196,0;1.7328,-5.0036,0;2.5983,-6.5039,0;8.6653,-7.003,0;2.6038,-1.5046,0;.8679,1.5079,0;6.933,-10.0175,0;1.7334,-3.0036,0;4.3301,-7.5044,0;-1.7302,3.0079,0;4.3367,-11.5206,0;1.7325,-6.0036,0;.0014,-3.003,0;5.1966,-6.0047,0;12.1457,-9.0057,0;6.0818,.5022,0;8.6636,-10.0143,0;2.5985,1.5067,0;-.4326,-1.2564,0;10.4026,-6.4987,0;4.3417,-2.0068,0;-.4337,.2487,0;11.7104,-7.2482,0;5.6486,-1.2557,0;10.4051,-9.5149,0;4.3406,1.0094,0;6.9287,-6.5063,0;5.6299,-8.7599,0;-1.2302,4.0079,0;-2.2302,4.0079,0;-1.7302,4.5079,0;-2.8462,2.9409,0;-2.3462,2.0749,0;-3.0292,2.2579,0;3.7196,-10.5883,0;3.2206,-11.455,0;3.0368,-10.7722,0;3.8379,-12.5212,0;4.8379,-12.52,0;4.3385,-13.0206,0;.6164,-6.0702,0;.4332,-6.7532,0;1.1161,-6.9364,0;-.2481,1.5749,0;.2519,2.4409,0;6.3181,-10.9513,0;5.817,-10.0859,0;1.2331,-4.0034,0;2.2331,-4.0037,0;3.7143,-6.5712,0;3.2141,-7.4371,0;-.6142,2.9409,0;-1.1142,2.0749,0;4.9516,-10.5869,0;5.4526,-11.4523,0;2.2328,-5.0037,0;1.2328,-5.0034,0;2.3482,-6.9368,0;2.8485,-6.0709,0;1.3009,1.7579,0;7.3663,-10.267,0;2.1665,-2.7537,0;4.3299,-8.0044,0;12.1466,-9.5057,0;6.0821,1.0022,0;9.0963,-10.2649,0;3.0309,1.7579,0;
Duplicates	CHEMBL107682_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107682_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107682_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107682_p0_t0.sdf