CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104033_p7 (4155)

Formula C₄₁H₅₂N₉O₂

MW 702.92

InChIKey MKKRFWJUNMWXNX-ULCVHFBENA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 104

Number_Heavy_Atoms 52

Number_Rings 6

Number_Bonds 109

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 7

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 4.92

logP 1.8045

PSA 121.36

MR 216.712

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 587.64439

PM7_Total_Energy_ev -7979.7235

PM7_Electronic_Energy_ev -87466.77517

PM7_Dipole_Debye 12.68559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.431

PM7_LUMO_Energy_ev -7.261

PM7_COSMO_Area_square_ang 751.7

PM7_COSMO_Volue_cubic_ang 872.11

PM7_Electron_Affinity_ev 7.261

PM7_Ionization_Energy_ev 13.431

PM7_Energy_Gap_ev 6.17

PM7_Global_Hardness_ev 3.085

PM7_Global_Softness_ev 0.3241491085899514

PM7_Chemical_Potential_ev -10.346

PM7_Electronigativity_ev 10.346

PM7_Back_Donation_Energy_ev -0.77125

PM7_Electrophilicity_ev 17.348414262560777

OPENEYE_Name bis[2-[[4-[2-(dimethylammonio)ethylcarbamoyl]acridin-1-yl]amino]ethyl]-methyl-ammonium

SMILES c1ccc2c(c1)cc3c(n2)c(ccc3NCC[NH+](C)CCNc4ccc(c5c4cc6ccccc6n5)C(=O)NCC[NH+](C)C)C(=O)NCC[NH+](C)C

Canonical_SMILES C[NH+](CCNc1ccc(c2c1cc1ccccc1n2)C(=O)NCC[NH+](C)C)CCNc1ccc(c2c1cc1ccccc1n2)C(=O)NCC[NH+](C)C

InChI 1/C41H49N9O2/c1-48(2)22-18-44-40(51)30-14-16-36(32-26-28-10-6-8-12-34(28)46-38(30)32)42-20-24-50(5)25-21-43-37-17-15-31(41(52)45-19-23-49(3)4)39-33(37)27-29-11-7-9-13-35(29)47-39/h6-17,26-27,42-43H,18-25H2,1-5H3,(H,44,51)(H,45,52)/p+3/fC41H52N9O2/h44-45,48-50H/q+3

InChI_3D 1S/C41H49N9O2/c1-48(2)22-18-44-40(51)30-14-16-36(32-26-28-10-6-8-12-34(28)46-38(30)32)42-20-24-50(5)25-21-43-37-17-15-31(41(52)45-19-23-49(3)4)39-33(37)27-29-11-7-9-13-35(29)47-39/h6-17,26-27,42-43H,18-25H2,1-5H3,(H,44,51)(H,45,52)/p+3

AuxInfo 1/1/N:29,30,31,32,33,1,2,3,4,5,6,9,10,7,8,11,12,36,37,34,35,38,39,40,41,13,14,15,16,19,20,17,18,21,22,25,26,23,24,27,28,44,45,46,47,42,43,48,49,50,51,52/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35)(36,37)(38,39)(40,41)(42,43)(44,45)(46,47)(48,49)(51,52)/gE:(1,2)/F:m/E:m/rA:104nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3;s4;s7;s8;;;d5s13;d6s14;d13;d14;d7;d8;d9s15;d10s16;s17s19;s18s20;d11s17;d12s18;s19;s20;;;;;;;;;;s36;s37;s34;s35;s21d23;s22d24;s25s34;s26s35;s27s36;s28s37;s29s30s38;s31s32s39;s33s40s41;d27;d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;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;s48;s49;s50;/rC:;-5.2065,5.9948,0;0,-1.0057,0;-5.21,7.0005,0;.8679,.5079,0;-4.3369,5.4899,0;5.2158,-1.0053,0;.0058,7.0181,0;.8679,-1.5033,0;-4.3438,7.5011,0;5.2154,.0028,0;.0088,6.01,0;2.6012,.5067,0;-2.6036,5.4971,0;1.7358,0,0;-3.4707,6.0008,0;3.4735,.0022,0;-1.733,6.0046,0;4.3422,-1.5068,0;-.8696,7.5166,0;1.7371,-1.0057,0;-3.4729,7.0065,0;3.4738,-1.0059,0;-1.7362,7.0127,0;4.3415,.5094,0;-.8633,5.5004,0;4.3404,-3.2568,0;-.8741,8.5166,0;8.3046,-3.1269,0;8.6721,-1.7613,0;.9762,12.0249,0;-.0283,13.0204,0;2.2376,3.8718,0;3.4729,2.0079,0;.0053,4.0019,0;6.0724,-3.2586,0;-.0148,10.0205,0;6.939,-2.7595,0;-.0193,11.0204,0;2.606,2.5064,0;.8722,3.5034,0;2.6038,-1.5046,0;-2.608,7.5084,0;4.3398,1.5094,0;-.8616,4.5004,0;5.2059,-3.7577,0;-.0103,9.0205,0;7.8055,-2.2604,0;-.0238,12.0204,0;1.7391,3.0049,0;3.4739,-3.7559,0;-1.7423,9.0127,0;-.4337,.2487,0;-5.6394,5.7446,0;-.4326,-1.2564,0;-5.6435,7.2496,0;.8679,1.0079,0;-4.3352,4.9899,0;5.6486,-1.2557,0;.4376,7.2701,0;.8677,-2.0033,0;-4.3457,8.0011,0;5.6486,.2525,0;.4429,5.7618,0;2.5999,1.0067,0;-2.6032,4.9971,0;7.8714,-3.3765,0;8.7379,-2.8774,0;8.5542,-3.5602,0;8.9216,-2.1945,0;8.4225,-1.328,0;9.1053,-1.5117,0;.9785,11.5249,0;.974,12.5249,0;1.4762,12.0272,0;.4717,13.0227,0;-.5283,13.0182,0;-.0305,13.5204,0;1.8042,4.121,0;2.671,3.6225,0;2.4869,4.3052,0;3.7221,2.4413,0;3.2236,1.5745,0;-.2439,3.5685,0;.2546,4.4353,0;6.322,-3.6919,0;5.8229,-2.8253,0;-.5148,10.0182,0;.4852,10.0227,0;7.1885,-3.1927,0;6.6894,-2.3262,0;.4807,11.0227,0;-.5193,11.0182,0;2.3567,2.073,0;2.8552,2.9398,0;1.1215,3.9368,0;.623,3.07,0;4.7723,1.7601,0;-1.2941,4.2497,0;5.2054,-4.2577,0;.4238,8.7724,0;7.556,-1.8271,0;-.5238,12.0182,0;1.4899,2.5715,0;

Duplicates CHEMBL104033_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104033_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104033_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104033_p7.sdf

Formula	C₄₁H₅₂N₉O₂
MW	702.92
InChIKey	MKKRFWJUNMWXNX-ULCVHFBENA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	104
Number_Heavy_Atoms	52
Number_Rings	6
Number_Bonds	109
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	7
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	4.92
logP	1.8045
PSA	121.36
MR	216.712
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	587.64439
PM7_Total_Energy_ev	-7979.7235
PM7_Electronic_Energy_ev	-87466.77517
PM7_Dipole_Debye	12.68559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.431
PM7_LUMO_Energy_ev	-7.261
PM7_COSMO_Area_square_ang	751.7
PM7_COSMO_Volue_cubic_ang	872.11
PM7_Electron_Affinity_ev	7.261
PM7_Ionization_Energy_ev	13.431
PM7_Energy_Gap_ev	6.17
PM7_Global_Hardness_ev	3.085
PM7_Global_Softness_ev	0.3241491085899514
PM7_Chemical_Potential_ev	-10.346
PM7_Electronigativity_ev	10.346
PM7_Back_Donation_Energy_ev	-0.77125
PM7_Electrophilicity_ev	17.348414262560777
OPENEYE_Name	bis[2-[[4-[2-(dimethylammonio)ethylcarbamoyl]acridin-1-yl]amino]ethyl]-methyl-ammonium
SMILES	c1ccc2c(c1)cc3c(n2)c(ccc3NCC[NH+](C)CCNc4ccc(c5c4cc6ccccc6n5)C(=O)NCC[NH+](C)C)C(=O)NCC[NH+](C)C
Canonical_SMILES	C[NH+](CCNc1ccc(c2c1cc1ccccc1n2)C(=O)NCC[NH+](C)C)CCNc1ccc(c2c1cc1ccccc1n2)C(=O)NCC[NH+](C)C
InChI	1/C41H49N9O2/c1-48(2)22-18-44-40(51)30-14-16-36(32-26-28-10-6-8-12-34(28)46-38(30)32)42-20-24-50(5)25-21-43-37-17-15-31(41(52)45-19-23-49(3)4)39-33(37)27-29-11-7-9-13-35(29)47-39/h6-17,26-27,42-43H,18-25H2,1-5H3,(H,44,51)(H,45,52)/p+3/fC41H52N9O2/h44-45,48-50H/q+3
InChI_3D	1S/C41H49N9O2/c1-48(2)22-18-44-40(51)30-14-16-36(32-26-28-10-6-8-12-34(28)46-38(30)32)42-20-24-50(5)25-21-43-37-17-15-31(41(52)45-19-23-49(3)4)39-33(37)27-29-11-7-9-13-35(29)47-39/h6-17,26-27,42-43H,18-25H2,1-5H3,(H,44,51)(H,45,52)/p+3
AuxInfo	1/1/N:29,30,31,32,33,1,2,3,4,5,6,9,10,7,8,11,12,36,37,34,35,38,39,40,41,13,14,15,16,19,20,17,18,21,22,25,26,23,24,27,28,44,45,46,47,42,43,48,49,50,51,52/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35)(36,37)(38,39)(40,41)(42,43)(44,45)(46,47)(48,49)(51,52)/gE:(1,2)/F:m/E:m/rA:104nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3;s4;s7;s8;;;d5s13;d6s14;d13;d14;d7;d8;d9s15;d10s16;s17s19;s18s20;d11s17;d12s18;s19;s20;;;;;;;;;;s36;s37;s34;s35;s21d23;s22d24;s25s34;s26s35;s27s36;s28s37;s29s30s38;s31s32s39;s33s40s41;d27;d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;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;s48;s49;s50;/rC:;-5.2065,5.9948,0;0,-1.0057,0;-5.21,7.0005,0;.8679,.5079,0;-4.3369,5.4899,0;5.2158,-1.0053,0;.0058,7.0181,0;.8679,-1.5033,0;-4.3438,7.5011,0;5.2154,.0028,0;.0088,6.01,0;2.6012,.5067,0;-2.6036,5.4971,0;1.7358,0,0;-3.4707,6.0008,0;3.4735,.0022,0;-1.733,6.0046,0;4.3422,-1.5068,0;-.8696,7.5166,0;1.7371,-1.0057,0;-3.4729,7.0065,0;3.4738,-1.0059,0;-1.7362,7.0127,0;4.3415,.5094,0;-.8633,5.5004,0;4.3404,-3.2568,0;-.8741,8.5166,0;8.3046,-3.1269,0;8.6721,-1.7613,0;.9762,12.0249,0;-.0283,13.0204,0;2.2376,3.8718,0;3.4729,2.0079,0;.0053,4.0019,0;6.0724,-3.2586,0;-.0148,10.0205,0;6.939,-2.7595,0;-.0193,11.0204,0;2.606,2.5064,0;.8722,3.5034,0;2.6038,-1.5046,0;-2.608,7.5084,0;4.3398,1.5094,0;-.8616,4.5004,0;5.2059,-3.7577,0;-.0103,9.0205,0;7.8055,-2.2604,0;-.0238,12.0204,0;1.7391,3.0049,0;3.4739,-3.7559,0;-1.7423,9.0127,0;-.4337,.2487,0;-5.6394,5.7446,0;-.4326,-1.2564,0;-5.6435,7.2496,0;.8679,1.0079,0;-4.3352,4.9899,0;5.6486,-1.2557,0;.4376,7.2701,0;.8677,-2.0033,0;-4.3457,8.0011,0;5.6486,.2525,0;.4429,5.7618,0;2.5999,1.0067,0;-2.6032,4.9971,0;7.8714,-3.3765,0;8.7379,-2.8774,0;8.5542,-3.5602,0;8.9216,-2.1945,0;8.4225,-1.328,0;9.1053,-1.5117,0;.9785,11.5249,0;.974,12.5249,0;1.4762,12.0272,0;.4717,13.0227,0;-.5283,13.0182,0;-.0305,13.5204,0;1.8042,4.121,0;2.671,3.6225,0;2.4869,4.3052,0;3.7221,2.4413,0;3.2236,1.5745,0;-.2439,3.5685,0;.2546,4.4353,0;6.322,-3.6919,0;5.8229,-2.8253,0;-.5148,10.0182,0;.4852,10.0227,0;7.1885,-3.1927,0;6.6894,-2.3262,0;.4807,11.0227,0;-.5193,11.0182,0;2.3567,2.073,0;2.8552,2.9398,0;1.1215,3.9368,0;.623,3.07,0;4.7723,1.7601,0;-1.2941,4.2497,0;5.2054,-4.2577,0;.4238,8.7724,0;7.556,-1.8271,0;-.5238,12.0182,0;1.4899,2.5715,0;
Duplicates	CHEMBL104033_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104033_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104033_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104033_p7.sdf