CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101478_p0_t0 (1561)

Formula C₂₆H₃₃N₅O₆

MW 511.58

InChIKey KBGYNIMZFLTVQC-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.36

logP 4.08

PSA 133.66

MR 143.539

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.84686

PM7_Total_Energy_ev -6337.57226

PM7_Electronic_Energy_ev -62472.98161

PM7_Dipole_Debye 4.00261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.384

PM7_LUMO_Energy_ev -1.937

PM7_COSMO_Area_square_ang 497.15

PM7_COSMO_Volue_cubic_ang 632.52

PM7_Electron_Affinity_ev 1.937

PM7_Ionization_Energy_ev 8.384

PM7_Energy_Gap_ev 6.447

PM7_Global_Hardness_ev 3.2235

PM7_Global_Softness_ev 0.3102218085931441

PM7_Chemical_Potential_ev -5.1605

PM7_Electronigativity_ev 5.1605

PM7_Back_Donation_Energy_ev -0.805875

PM7_Electrophilicity_ev 4.130721304482705

OPENEYE_Name 2-[2-acetoxyethyl-[9-[3-(dimethylamino)propylamino]-1-nitro-acridin-4-yl]amino]ethyl acetate

SMILES c1ccc2c(c1)c(c3c(n2)c(ccc3[N+](=O)[O-])N(CCOC(=O)C)CCOC(=O)C)NCCCN(C)C

Canonical_SMILES CN(CCCNc1c2c(ccc(c2nc2c1cccc2)N(CCOC(=O)C)CCOC(=O)C)[N](=O)O)C

InChI 1/C26H33N5O6/c1-18(32)36-16-14-30(15-17-37-19(2)33)23-11-10-22(31(34)35)24-25(27-12-7-13-29(3)4)20-8-5-6-9-21(20)28-26(23)24/h5-6,8-11H,7,12-17H2,1-4H3,(H,27,28)/f/h27H

InChI_3D 1S/C26H34N5O6/c1-18(32)36-16-14-30(15-17-37-19(2)33)23-11-10-22(31(34)35)24-25(27-12-7-13-29(3)4)20-8-5-6-9-21(20)28-26(23)24/h5-6,8-11H,7,12-17H2,1-4H3,(H,27,28)(H,34,35)

AuxInfo 1/1/N:16,17,18,19,1,2,20,3,4,6,5,21,22,23,24,25,26,14,15,7,9,13,11,8,12,10,28,27,30,29,31,33,34,32,35,36,37/E:(1,2)(3,4)(14,15)(16,17)(18,19)(32,33)(34,35)(36,37)/F:m/E:m/CRV:31.5/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;;d4s7;s8;d5s10;s7d8;d6s8;;;s14;s15;;;;s20;s20;;;s23;s24;s9d10;s12s21;s11s23s24;s18s19s22;s13;s31;d14;d15;d31;s14s25;s15s26;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;5.2158,-1.0053,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.3422,-1.5068,0;2.6012,.5067,0;4.3415,.5094,0;6.9367,-5.0095,0;1.7405,-5.0041,0;6.0701,-5.5086,0;.874,-5.5032,0;-.8736,4.4974,0;-1.7356,2.9951,0;.8638,2.5021,0;1.7312,2.0044,0;-.0035,2.9997,0;5.2067,-3.0077,0;3.4746,-3.0059,0;6.0722,-3.5086,0;2.6081,-3.505,0;2.6038,-1.5046,0;2.5985,1.5067,0;4.3412,-2.5068,0;-.8709,3.4974,0;4.3385,2.2594,0;3.4716,2.7579,0;7.8022,-5.5104,0;2.606,-5.505,0;5.2036,2.7609,0;6.9377,-4.0095,0;1.7415,-4.0041,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;5.6486,-1.2557,0;5.6486,.2525,0;6.3197,-5.9419,0;5.8206,-5.0753,0;5.6369,-5.7581,0;1.1235,-5.9365,0;.6244,-5.07,0;.4407,-5.7528,0;-.3736,4.4988,0;-.8749,4.9974,0;-1.3736,4.4961,0;-1.9867,3.4275,0;-1.4844,2.5628,0;-2.1679,2.744,0;.615,2.0684,0;1.1127,2.9357,0;1.98,2.4381,0;1.4823,1.5707,0;-.2524,2.5661,0;.2453,3.4334,0;4.9562,-3.4404,0;5.4571,-2.5749,0;3.2251,-2.5726,0;3.7242,-3.4392,0;5.8217,-3.9413,0;6.3226,-3.0758,0;2.8576,-3.9383,0;2.3585,-3.0717,0;3.0309,1.7579,0;

Duplicates CHEMBL101478_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101478_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101478_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101478_p0_t0.sdf

Formula	C₂₆H₃₃N₅O₆
MW	511.58
InChIKey	KBGYNIMZFLTVQC-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.36
logP	4.08
PSA	133.66
MR	143.539
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.84686
PM7_Total_Energy_ev	-6337.57226
PM7_Electronic_Energy_ev	-62472.98161
PM7_Dipole_Debye	4.00261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.384
PM7_LUMO_Energy_ev	-1.937
PM7_COSMO_Area_square_ang	497.15
PM7_COSMO_Volue_cubic_ang	632.52
PM7_Electron_Affinity_ev	1.937
PM7_Ionization_Energy_ev	8.384
PM7_Energy_Gap_ev	6.447
PM7_Global_Hardness_ev	3.2235
PM7_Global_Softness_ev	0.3102218085931441
PM7_Chemical_Potential_ev	-5.1605
PM7_Electronigativity_ev	5.1605
PM7_Back_Donation_Energy_ev	-0.805875
PM7_Electrophilicity_ev	4.130721304482705
OPENEYE_Name	2-[2-acetoxyethyl-[9-[3-(dimethylamino)propylamino]-1-nitro-acridin-4-yl]amino]ethyl acetate
SMILES	c1ccc2c(c1)c(c3c(n2)c(ccc3[N+](=O)[O-])N(CCOC(=O)C)CCOC(=O)C)NCCCN(C)C
Canonical_SMILES	CN(CCCNc1c2c(ccc(c2nc2c1cccc2)N(CCOC(=O)C)CCOC(=O)C)[N](=O)O)C
InChI	1/C26H33N5O6/c1-18(32)36-16-14-30(15-17-37-19(2)33)23-11-10-22(31(34)35)24-25(27-12-7-13-29(3)4)20-8-5-6-9-21(20)28-26(23)24/h5-6,8-11H,7,12-17H2,1-4H3,(H,27,28)/f/h27H
InChI_3D	1S/C26H34N5O6/c1-18(32)36-16-14-30(15-17-37-19(2)33)23-11-10-22(31(34)35)24-25(27-12-7-13-29(3)4)20-8-5-6-9-21(20)28-26(23)24/h5-6,8-11H,7,12-17H2,1-4H3,(H,27,28)(H,34,35)
AuxInfo	1/1/N:16,17,18,19,1,2,20,3,4,6,5,21,22,23,24,25,26,14,15,7,9,13,11,8,12,10,28,27,30,29,31,33,34,32,35,36,37/E:(1,2)(3,4)(14,15)(16,17)(18,19)(32,33)(34,35)(36,37)/F:m/E:m/CRV:31.5/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;;d4s7;s8;d5s10;s7d8;d6s8;;;s14;s15;;;;s20;s20;;;s23;s24;s9d10;s12s21;s11s23s24;s18s19s22;s13;s31;d14;d15;d31;s14s25;s15s26;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;5.2158,-1.0053,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.3422,-1.5068,0;2.6012,.5067,0;4.3415,.5094,0;6.9367,-5.0095,0;1.7405,-5.0041,0;6.0701,-5.5086,0;.874,-5.5032,0;-.8736,4.4974,0;-1.7356,2.9951,0;.8638,2.5021,0;1.7312,2.0044,0;-.0035,2.9997,0;5.2067,-3.0077,0;3.4746,-3.0059,0;6.0722,-3.5086,0;2.6081,-3.505,0;2.6038,-1.5046,0;2.5985,1.5067,0;4.3412,-2.5068,0;-.8709,3.4974,0;4.3385,2.2594,0;3.4716,2.7579,0;7.8022,-5.5104,0;2.606,-5.505,0;5.2036,2.7609,0;6.9377,-4.0095,0;1.7415,-4.0041,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;5.6486,-1.2557,0;5.6486,.2525,0;6.3197,-5.9419,0;5.8206,-5.0753,0;5.6369,-5.7581,0;1.1235,-5.9365,0;.6244,-5.07,0;.4407,-5.7528,0;-.3736,4.4988,0;-.8749,4.9974,0;-1.3736,4.4961,0;-1.9867,3.4275,0;-1.4844,2.5628,0;-2.1679,2.744,0;.615,2.0684,0;1.1127,2.9357,0;1.98,2.4381,0;1.4823,1.5707,0;-.2524,2.5661,0;.2453,3.4334,0;4.9562,-3.4404,0;5.4571,-2.5749,0;3.2251,-2.5726,0;3.7242,-3.4392,0;5.8217,-3.9413,0;6.3226,-3.0758,0;2.8576,-3.9383,0;2.3585,-3.0717,0;3.0309,1.7579,0;
Duplicates	CHEMBL101478_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101478_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101478_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101478_p0_t0.sdf