CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104033_p0 (4154)

Formula C₄₁H₄₉N₉O₂

MW 699.9

InChIKey MKKRFWJUNMWXNX-XRZOXXFINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 101

Number_Heavy_Atoms 52

Number_Rings 6

Number_Bonds 106

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.92

logP 6.0558

PSA 117.76

MR 212.939

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.32148

PM7_Total_Energy_ev -7961.5945

PM7_Electronic_Energy_ev -85522.64393

PM7_Dipole_Debye 9.9812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.36

PM7_LUMO_Energy_ev -1.871

PM7_COSMO_Area_square_ang 750.65

PM7_COSMO_Volue_cubic_ang 858.8

PM7_Electron_Affinity_ev 1.871

PM7_Ionization_Energy_ev 8.36

PM7_Energy_Gap_ev 6.489

PM7_Global_Hardness_ev 3.2445

PM7_Global_Softness_ev 0.30821390044691016

PM7_Chemical_Potential_ev -5.1155

PM7_Electronigativity_ev 5.1155

PM7_Back_Donation_Energy_ev -0.811125

PM7_Electrophilicity_ev 4.032723108337186

OPENEYE_Name ~{N}-[2-(dimethylamino)ethyl]-1-[2-[2-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-1-yl]amino]ethyl-methyl-amino]ethylamino]acridine-4-carboxamide

SMILES c1ccc2c(c1)cc3c(n2)c(ccc3NCCN(C)CCNc4ccc(c5c4cc6ccccc6n5)C(=O)NCCN(C)C)C(=O)NCCN(C)C

Canonical_SMILES CN(CCNc1ccc(c2c1cc1ccccc1n2)C(=O)NCCN(C)C)CCNc1ccc(c2c1cc1ccccc1n2)C(=O)NCCN(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)/f/h44-45H

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)

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:101nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;6.0517,10.5239,0;0,-1.0057,0;6.921,11.0298,0;.8679,.5079,0;6.0493,9.5183,0;5.2158,-1.0053,0;9.5441,6.5216,0;.8679,-1.5033,0;7.7876,10.53,0;5.2154,.0028,0;8.6726,6.0149,0;2.6012,.5067,0;6.9222,8.0209,0;1.7358,0,0;6.9248,9.0237,0;3.4735,.0022,0;7.797,7.5207,0;4.3422,-1.5068,0;9.5382,7.5289,0;1.7371,-1.0057,0;7.7947,9.5284,0;3.4738,-1.0059,0;8.6684,8.0275,0;4.3415,.5094,0;7.7952,6.5154,0;4.3412,-2.5068,0;10.4019,8.0328,0;4.337,-6.5068,0;6.0691,-6.5086,0;14.7298,8.5522,0;13.857,10.0483,0;7.8021,2.5154,0;5.2049,2.0109,0;6.9318,5.0139,0;5.2056,-4.0077,0;12.134,8.0406,0;5.2046,-5.0077,0;12.9977,8.5445,0;6.0701,2.5124,0;6.9335,4.0139,0;2.6038,-1.5046,0;8.6618,9.0303,0;4.3398,1.5094,0;6.9301,6.0139,0;5.2067,-3.0077,0;11.2702,7.5367,0;5.2036,-6.0077,0;13.8615,9.0483,0;6.9352,3.0139,0;3.4746,-3.0059,0;10.3974,9.0328,0;-.4337,.2487,0;5.6186,10.7737,0;-.4326,-1.2564,0;6.92,11.5298,0;.8679,1.0079,0;5.6172,9.2668,0;5.6486,-1.2557,0;9.9783,6.2736,0;.8677,-2.0033,0;8.2196,10.7816,0;5.6486,.2525,0;8.6747,5.5149,0;2.5999,1.0067,0;6.4894,7.7705,0;4.0875,-6.0735,0;4.5866,-6.9401,0;3.9038,-6.7564,0;5.8186,-6.9413,0;6.3195,-6.0758,0;6.5018,-6.759,0;14.4817,8.1181,0;14.9778,8.9864,0;15.1639,8.3042,0;14.357,10.0506,0;13.357,10.0461,0;13.8548,10.5483,0;8.0514,2.9488,0;7.5529,2.0819,0;8.2356,2.2661,0;5.4557,1.5783,0;4.9542,2.4435,0;6.4318,5.013,0;7.4318,5.0148,0;5.7056,-4.0082,0;4.7056,-4.0072,0;11.882,8.4725,0;12.3859,7.6087,0;5.7046,-5.0082,0;4.7046,-5.0072,0;13.2497,8.1126,0;12.7458,8.9763,0;5.8193,2.945,0;6.3208,2.0798,0;7.4335,4.0148,0;6.4335,4.013,0;3.9063,1.7586,0;6.4966,6.2631,0;5.6399,-2.7581,0;11.2724,7.0367,0;

Duplicates CHEMBL104033_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104033_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104033_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104033_p0.sdf

Formula	C₄₁H₄₉N₉O₂
MW	699.9
InChIKey	MKKRFWJUNMWXNX-XRZOXXFINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	101
Number_Heavy_Atoms	52
Number_Rings	6
Number_Bonds	106
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.92
logP	6.0558
PSA	117.76
MR	212.939
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.32148
PM7_Total_Energy_ev	-7961.5945
PM7_Electronic_Energy_ev	-85522.64393
PM7_Dipole_Debye	9.9812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.36
PM7_LUMO_Energy_ev	-1.871
PM7_COSMO_Area_square_ang	750.65
PM7_COSMO_Volue_cubic_ang	858.8
PM7_Electron_Affinity_ev	1.871
PM7_Ionization_Energy_ev	8.36
PM7_Energy_Gap_ev	6.489
PM7_Global_Hardness_ev	3.2445
PM7_Global_Softness_ev	0.30821390044691016
PM7_Chemical_Potential_ev	-5.1155
PM7_Electronigativity_ev	5.1155
PM7_Back_Donation_Energy_ev	-0.811125
PM7_Electrophilicity_ev	4.032723108337186
OPENEYE_Name	~{N}-[2-(dimethylamino)ethyl]-1-[2-[2-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-1-yl]amino]ethyl-methyl-amino]ethylamino]acridine-4-carboxamide
SMILES	c1ccc2c(c1)cc3c(n2)c(ccc3NCCN(C)CCNc4ccc(c5c4cc6ccccc6n5)C(=O)NCCN(C)C)C(=O)NCCN(C)C
Canonical_SMILES	CN(CCNc1ccc(c2c1cc1ccccc1n2)C(=O)NCCN(C)C)CCNc1ccc(c2c1cc1ccccc1n2)C(=O)NCCN(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)/f/h44-45H
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)
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:101nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;6.0517,10.5239,0;0,-1.0057,0;6.921,11.0298,0;.8679,.5079,0;6.0493,9.5183,0;5.2158,-1.0053,0;9.5441,6.5216,0;.8679,-1.5033,0;7.7876,10.53,0;5.2154,.0028,0;8.6726,6.0149,0;2.6012,.5067,0;6.9222,8.0209,0;1.7358,0,0;6.9248,9.0237,0;3.4735,.0022,0;7.797,7.5207,0;4.3422,-1.5068,0;9.5382,7.5289,0;1.7371,-1.0057,0;7.7947,9.5284,0;3.4738,-1.0059,0;8.6684,8.0275,0;4.3415,.5094,0;7.7952,6.5154,0;4.3412,-2.5068,0;10.4019,8.0328,0;4.337,-6.5068,0;6.0691,-6.5086,0;14.7298,8.5522,0;13.857,10.0483,0;7.8021,2.5154,0;5.2049,2.0109,0;6.9318,5.0139,0;5.2056,-4.0077,0;12.134,8.0406,0;5.2046,-5.0077,0;12.9977,8.5445,0;6.0701,2.5124,0;6.9335,4.0139,0;2.6038,-1.5046,0;8.6618,9.0303,0;4.3398,1.5094,0;6.9301,6.0139,0;5.2067,-3.0077,0;11.2702,7.5367,0;5.2036,-6.0077,0;13.8615,9.0483,0;6.9352,3.0139,0;3.4746,-3.0059,0;10.3974,9.0328,0;-.4337,.2487,0;5.6186,10.7737,0;-.4326,-1.2564,0;6.92,11.5298,0;.8679,1.0079,0;5.6172,9.2668,0;5.6486,-1.2557,0;9.9783,6.2736,0;.8677,-2.0033,0;8.2196,10.7816,0;5.6486,.2525,0;8.6747,5.5149,0;2.5999,1.0067,0;6.4894,7.7705,0;4.0875,-6.0735,0;4.5866,-6.9401,0;3.9038,-6.7564,0;5.8186,-6.9413,0;6.3195,-6.0758,0;6.5018,-6.759,0;14.4817,8.1181,0;14.9778,8.9864,0;15.1639,8.3042,0;14.357,10.0506,0;13.357,10.0461,0;13.8548,10.5483,0;8.0514,2.9488,0;7.5529,2.0819,0;8.2356,2.2661,0;5.4557,1.5783,0;4.9542,2.4435,0;6.4318,5.013,0;7.4318,5.0148,0;5.7056,-4.0082,0;4.7056,-4.0072,0;11.882,8.4725,0;12.3859,7.6087,0;5.7046,-5.0082,0;4.7046,-5.0072,0;13.2497,8.1126,0;12.7458,8.9763,0;5.8193,2.945,0;6.3208,2.0798,0;7.4335,4.0148,0;6.4335,4.013,0;3.9063,1.7586,0;6.4966,6.2631,0;5.6399,-2.7581,0;11.2724,7.0367,0;
Duplicates	CHEMBL104033_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104033_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104033_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104033_p0.sdf