CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111671 (12738)

Formula C₂₄H₄₂N₆O₉

MW 558.63

InChIKey OZRRKJSRJUUYDA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 39

Number_Rings 1

Number_Bonds 81

Rotat_Bonds 24

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 15

HB_Donor 3

HB_Acceptor 9

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 0.08

logP 0.3957

PSA 187.62

MR 141.011

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -344.09561

PM7_Total_Energy_ev -7289.22214

PM7_Electronic_Energy_ev -77855.07953

PM7_Dipole_Debye 0.56995

PM7_Point_Group C3

PM7_HOMO_Energy_ev -9.18

PM7_LUMO_Energy_ev -0.148

PM7_COSMO_Area_square_ang 493.22

PM7_COSMO_Volue_cubic_ang 707.69

PM7_Electron_Affinity_ev 0.148

PM7_Ionization_Energy_ev 9.18

PM7_Energy_Gap_ev 9.032

PM7_Global_Hardness_ev 4.516

PM7_Global_Softness_ev 0.22143489813994685

PM7_Chemical_Potential_ev -4.664

PM7_Electronigativity_ev 4.664

PM7_Back_Donation_Energy_ev -1.129

PM7_Electrophilicity_ev 2.4084251550044287

OPENEYE_Name ~{N}-[5-[3,5-bis[5-[acetyl(hydroxy)amino]pentyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]pentyl]-~{N}-hydroxy-acetamide

SMILES c1(=O)n(c(=O)n(c(=O)n1CCCCCN(C(=O)C)O)CCCCCN(C(=O)C)O)CCCCCN(C(=O)C)O

Canonical_SMILES ON(C(=O)C)CCCCCn1c(=O)n(CCCCCN(C(=O)C)O)c(=O)n(c1=O)CCCCCN(C(=O)C)O

InChI 1/C24H42N6O9/c1-19(31)28(37)16-10-4-7-13-25-22(34)26(14-8-5-11-17-29(38)20(2)32)24(36)27(23(25)35)15-9-6-12-18-30(39)21(3)33/h37-39H,4-18H2,1-3H3

InChI_3D 1S/C24H42N6O9/c1-19(31)28(37)16-10-4-7-13-25-22(34)26(14-8-5-11-17-29(38)20(2)32)24(36)27(23(25)35)15-9-6-12-18-30(39)21(3)33/h37-39H,4-18H2,1-3H3

AuxInfo 1/0/N:7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,4,5,6,1,2,3,25,26,27,28,29,30,34,35,36,31,32,33,37,38,39/E:(1,2,3)(4,5,6)(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)/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5;s6;;;;s10;s11;s12;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1s2s19;s1s3s20;s2s3s21;s4s22;s5s23;s6s24;d1;d2;d3;d4;d5;d6;s28;s29;s30;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s37;s38;s39;/rC:;.8675,-1.5027,0;1.735,0,0;-6.0585,-3.514,0;1.7335,7.0077,0;6.9253,-5.0127,0;-6.06,-2.514,0;1.7335,8.0077,0;7.7906,-5.514,0;-2.5959,-2.509,0;.8675,3.5077,0;4.3309,-2.509,0;-1.7306,-2.0077,0;.8675,2.5077,0;3.4656,-2.0077,0;-3.4612,-3.0102,0;.8675,4.5077,0;5.1962,-3.0102,0;-.8653,-1.5065,0;.8675,1.5077,0;2.6003,-1.5065,0;-4.3265,-3.5115,0;.8675,5.5077,0;6.0615,-3.5115,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-5.1918,-4.0127,0;.8675,6.5077,0;6.9268,-4.0127,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-6.9238,-4.0153,0;2.5996,6.5077,0;6.0586,-5.5115,0;-5.1903,-5.0127,0;.0015,7.0077,0;7.7935,-3.514,0;-6.56,-2.5147,0;-5.56,-2.5133,0;-6.0607,-2.014,0;2.2335,8.0077,0;1.2335,8.0077,0;1.7335,8.5077,0;7.54,-5.9466,0;8.0413,-5.0813,0;8.2233,-5.7646,0;-2.3453,-2.9416,0;-2.8465,-2.0763,0;.3675,3.5077,0;1.3675,3.5077,0;4.5815,-2.0763,0;4.0803,-2.9416,0;-1.9812,-1.5751,0;-1.48,-2.4404,0;1.3675,2.5077,0;.3675,2.5077,0;3.215,-2.4404,0;3.7162,-1.5751,0;-3.2106,-3.4429,0;-3.7118,-2.5776,0;.3675,4.5077,0;1.3675,4.5077,0;5.4468,-2.5776,0;4.9456,-3.4429,0;-1.1159,-1.0738,0;-.6147,-1.9391,0;1.3675,1.5077,0;.3675,1.5077,0;2.3497,-1.9391,0;2.8509,-1.0738,0;-4.0759,-3.9441,0;-4.5771,-3.0788,0;1.3675,5.5077,0;.3675,5.5077,0;6.3121,-3.0788,0;5.8109,-3.9441,0;-4.757,-5.2621,0;-.4315,6.7577,0;7.7943,-3.014,0;

Duplicates CHEMBL111671

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111671.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111671.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111671.sdf

Formula	C₂₄H₄₂N₆O₉
MW	558.63
InChIKey	OZRRKJSRJUUYDA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	39
Number_Rings	1
Number_Bonds	81
Rotat_Bonds	24
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	15
HB_Donor	3
HB_Acceptor	9
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	0.08
logP	0.3957
PSA	187.62
MR	141.011
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-344.09561
PM7_Total_Energy_ev	-7289.22214
PM7_Electronic_Energy_ev	-77855.07953
PM7_Dipole_Debye	0.56995
PM7_Point_Group	C3
PM7_HOMO_Energy_ev	-9.18
PM7_LUMO_Energy_ev	-0.148
PM7_COSMO_Area_square_ang	493.22
PM7_COSMO_Volue_cubic_ang	707.69
PM7_Electron_Affinity_ev	0.148
PM7_Ionization_Energy_ev	9.18
PM7_Energy_Gap_ev	9.032
PM7_Global_Hardness_ev	4.516
PM7_Global_Softness_ev	0.22143489813994685
PM7_Chemical_Potential_ev	-4.664
PM7_Electronigativity_ev	4.664
PM7_Back_Donation_Energy_ev	-1.129
PM7_Electrophilicity_ev	2.4084251550044287
OPENEYE_Name	~{N}-[5-[3,5-bis[5-[acetyl(hydroxy)amino]pentyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]pentyl]-~{N}-hydroxy-acetamide
SMILES	c1(=O)n(c(=O)n(c(=O)n1CCCCCN(C(=O)C)O)CCCCCN(C(=O)C)O)CCCCCN(C(=O)C)O
Canonical_SMILES	ON(C(=O)C)CCCCCn1c(=O)n(CCCCCN(C(=O)C)O)c(=O)n(c1=O)CCCCCN(C(=O)C)O
InChI	1/C24H42N6O9/c1-19(31)28(37)16-10-4-7-13-25-22(34)26(14-8-5-11-17-29(38)20(2)32)24(36)27(23(25)35)15-9-6-12-18-30(39)21(3)33/h37-39H,4-18H2,1-3H3
InChI_3D	1S/C24H42N6O9/c1-19(31)28(37)16-10-4-7-13-25-22(34)26(14-8-5-11-17-29(38)20(2)32)24(36)27(23(25)35)15-9-6-12-18-30(39)21(3)33/h37-39H,4-18H2,1-3H3
AuxInfo	1/0/N:7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,4,5,6,1,2,3,25,26,27,28,29,30,34,35,36,31,32,33,37,38,39/E:(1,2,3)(4,5,6)(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)/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5;s6;;;;s10;s11;s12;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1s2s19;s1s3s20;s2s3s21;s4s22;s5s23;s6s24;d1;d2;d3;d4;d5;d6;s28;s29;s30;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s37;s38;s39;/rC:;.8675,-1.5027,0;1.735,0,0;-6.0585,-3.514,0;1.7335,7.0077,0;6.9253,-5.0127,0;-6.06,-2.514,0;1.7335,8.0077,0;7.7906,-5.514,0;-2.5959,-2.509,0;.8675,3.5077,0;4.3309,-2.509,0;-1.7306,-2.0077,0;.8675,2.5077,0;3.4656,-2.0077,0;-3.4612,-3.0102,0;.8675,4.5077,0;5.1962,-3.0102,0;-.8653,-1.5065,0;.8675,1.5077,0;2.6003,-1.5065,0;-4.3265,-3.5115,0;.8675,5.5077,0;6.0615,-3.5115,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-5.1918,-4.0127,0;.8675,6.5077,0;6.9268,-4.0127,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-6.9238,-4.0153,0;2.5996,6.5077,0;6.0586,-5.5115,0;-5.1903,-5.0127,0;.0015,7.0077,0;7.7935,-3.514,0;-6.56,-2.5147,0;-5.56,-2.5133,0;-6.0607,-2.014,0;2.2335,8.0077,0;1.2335,8.0077,0;1.7335,8.5077,0;7.54,-5.9466,0;8.0413,-5.0813,0;8.2233,-5.7646,0;-2.3453,-2.9416,0;-2.8465,-2.0763,0;.3675,3.5077,0;1.3675,3.5077,0;4.5815,-2.0763,0;4.0803,-2.9416,0;-1.9812,-1.5751,0;-1.48,-2.4404,0;1.3675,2.5077,0;.3675,2.5077,0;3.215,-2.4404,0;3.7162,-1.5751,0;-3.2106,-3.4429,0;-3.7118,-2.5776,0;.3675,4.5077,0;1.3675,4.5077,0;5.4468,-2.5776,0;4.9456,-3.4429,0;-1.1159,-1.0738,0;-.6147,-1.9391,0;1.3675,1.5077,0;.3675,1.5077,0;2.3497,-1.9391,0;2.8509,-1.0738,0;-4.0759,-3.9441,0;-4.5771,-3.0788,0;1.3675,5.5077,0;.3675,5.5077,0;6.3121,-3.0788,0;5.8109,-3.9441,0;-4.757,-5.2621,0;-.4315,6.7577,0;7.7943,-3.014,0;
Duplicates	CHEMBL111671
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111671.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111671.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111671.sdf