CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107733_s0_p0_t0 (8272)

Formula C₂₅H₂₆N₈O₅S

MW 550.59

InChIKey CHRKENPSDQRGKY-TZIFBJJYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 13

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.68

logP 6.5184

PSA 220.13

MR 152.137

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.46846

PM7_Total_Energy_ev -6560.09001

PM7_Electronic_Energy_ev -60315.17516

PM7_Dipole_Debye 6.38062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.654

PM7_LUMO_Energy_ev -2.274

PM7_COSMO_Area_square_ang 532.27

PM7_COSMO_Volue_cubic_ang 619.78

PM7_Electron_Affinity_ev 2.274

PM7_Ionization_Energy_ev 8.654

PM7_Energy_Gap_ev 6.38

PM7_Global_Hardness_ev 3.19

PM7_Global_Softness_ev 0.31347962382445144

PM7_Chemical_Potential_ev -5.464

PM7_Electronigativity_ev 5.464

PM7_Back_Donation_Energy_ev -0.7975

PM7_Electrophilicity_ev 4.679513479623824

OPENEYE_Name ~{N}-[9-[4-(3-guanidinopropylsulfonylamino)anilino]-6-nitro-acridin-3-yl]acetamide

SMILES c1cc(cc2c1c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)NS(=O)(=O)CCCNC(=N)N)NC(=O)C

Canonical_SMILES NC(=N)NCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccc(cc2nc2c1ccc(c2)[N](=O)O)NC(=O)C

InChI 1/C25H26N8O5S/c1-15(34)29-18-7-9-20-22(13-18)31-23-14-19(33(35)36)8-10-21(23)24(20)30-16-3-5-17(6-4-16)32-39(37,38)12-2-11-28-25(26)27/h3-10,13-14,32H,2,11-12H2,1H3,(H,29,34)(H,30,31)(H4,26,27,28)/f/h26,28-30H,27H2

InChI_3D 1S/C25H27N8O5S/c1-15(34)29-18-7-9-20-22(13-18)31-23-14-19(33(35)36)8-10-21(23)24(20)30-16-3-5-17(6-4-16)32-39(37,38)12-2-11-28-25(26)27/h3-10,13-14,32H,2,11-12H2,1H3,(H,29,34)(H,30,31)(H,35,36)(H4,26,27,28)

AuxInfo 1/1/N:22,23,4,5,6,7,3,8,1,2,24,25,9,10,20,15,16,17,19,11,12,13,14,18,21,27,28,32,30,29,26,31,33,35,34,36,37,38,39/E:(3,4)(5,6)(26,27)(35,36)(37,38)/F:m/E:(3,4)(5,6)(35,36)(37,38)/CRV:33.5,39.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;d2;;;s1;s2;s9d11;s10s12;s4d5;s6d7;s3d9;s11d12;s8d10;;;s20;;s23;s23;s13d14;w21;s21;s15s18;s17s20;s16;s21s24;s19;s33;d20;d33;;;s25s31d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s24;s24;s25;s25;s27;s28;s28;s29;s30;s31;s32;/rC:.8679,.5079,0;4.3415,.5094,0;;1.0789,4.1277,0;.2154,2.6228,0;.207,4.6279,0;-.6565,3.1231,0;5.2154,.0028,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0786,3.1276,0;-.6651,4.1282,0;0,-1.0057,0;2.6012,.5067,0;5.2158,-1.0053,0;-.8638,-2.507,0;-1.3316,10.5014,0;-1.729,-3.0083,0;-2.191,7.9991,0;-2.1937,8.9991,0;-2.1883,6.9991,0;2.6038,-1.5046,0;-.4643,10.0037,0;-1.3343,11.5014,0;2.5965,2.2567,0;-.8653,-1.507,0;-2.183,4.9991,0;-2.1963,9.9991,0;6.0813,-1.5062,0;6.9479,-1.0071,0;.003,-3.0057,0;6.0803,-2.5062,0;-3.1856,5.9965,0;-1.1856,6.0018,0;-2.1856,5.9991,0;.8679,1.0079,0;4.3406,1.0094,0;-.4337,.2487,0;1.5116,4.3782,0;.2175,2.1228,0;.2071,5.1279,0;-1.0881,2.8706,0;5.6486,.2525,0;.8677,-2.0033,0;4.3417,-2.0068,0;-1.4784,-3.4409,0;-1.9797,-2.5757,0;-2.1617,-3.259,0;-2.691,7.9978,0;-1.691,8.0005,0;-1.6937,9.0005,0;-2.6937,8.9978,0;-2.6883,6.9978,0;-1.6883,7.0005,0;-.4629,9.5037,0;-.902,11.7526,0;-1.768,11.7503,0;3.0289,2.5078,0;-1.2987,-1.2577,0;-2.6153,4.748,0;-2.63,10.248,0;

Duplicates CHEMBL107733_s0_p0_t0;CHEMBL3273974_m2_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107733_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107733_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107733_s0_p0_t0.sdf

Formula	C₂₅H₂₆N₈O₅S
MW	550.59
InChIKey	CHRKENPSDQRGKY-TZIFBJJYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	13
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.68
logP	6.5184
PSA	220.13
MR	152.137
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.46846
PM7_Total_Energy_ev	-6560.09001
PM7_Electronic_Energy_ev	-60315.17516
PM7_Dipole_Debye	6.38062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.654
PM7_LUMO_Energy_ev	-2.274
PM7_COSMO_Area_square_ang	532.27
PM7_COSMO_Volue_cubic_ang	619.78
PM7_Electron_Affinity_ev	2.274
PM7_Ionization_Energy_ev	8.654
PM7_Energy_Gap_ev	6.38
PM7_Global_Hardness_ev	3.19
PM7_Global_Softness_ev	0.31347962382445144
PM7_Chemical_Potential_ev	-5.464
PM7_Electronigativity_ev	5.464
PM7_Back_Donation_Energy_ev	-0.7975
PM7_Electrophilicity_ev	4.679513479623824
OPENEYE_Name	~{N}-[9-[4-(3-guanidinopropylsulfonylamino)anilino]-6-nitro-acridin-3-yl]acetamide
SMILES	c1cc(cc2c1c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)NS(=O)(=O)CCCNC(=N)N)NC(=O)C
Canonical_SMILES	NC(=N)NCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccc(cc2nc2c1ccc(c2)[N](=O)O)NC(=O)C
InChI	1/C25H26N8O5S/c1-15(34)29-18-7-9-20-22(13-18)31-23-14-19(33(35)36)8-10-21(23)24(20)30-16-3-5-17(6-4-16)32-39(37,38)12-2-11-28-25(26)27/h3-10,13-14,32H,2,11-12H2,1H3,(H,29,34)(H,30,31)(H4,26,27,28)/f/h26,28-30H,27H2
InChI_3D	1S/C25H27N8O5S/c1-15(34)29-18-7-9-20-22(13-18)31-23-14-19(33(35)36)8-10-21(23)24(20)30-16-3-5-17(6-4-16)32-39(37,38)12-2-11-28-25(26)27/h3-10,13-14,32H,2,11-12H2,1H3,(H,29,34)(H,30,31)(H,35,36)(H4,26,27,28)
AuxInfo	1/1/N:22,23,4,5,6,7,3,8,1,2,24,25,9,10,20,15,16,17,19,11,12,13,14,18,21,27,28,32,30,29,26,31,33,35,34,36,37,38,39/E:(3,4)(5,6)(26,27)(35,36)(37,38)/F:m/E:(3,4)(5,6)(35,36)(37,38)/CRV:33.5,39.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;d2;;;s1;s2;s9d11;s10s12;s4d5;s6d7;s3d9;s11d12;s8d10;;;s20;;s23;s23;s13d14;w21;s21;s15s18;s17s20;s16;s21s24;s19;s33;d20;d33;;;s25s31d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s24;s24;s25;s25;s27;s28;s28;s29;s30;s31;s32;/rC:.8679,.5079,0;4.3415,.5094,0;;1.0789,4.1277,0;.2154,2.6228,0;.207,4.6279,0;-.6565,3.1231,0;5.2154,.0028,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0786,3.1276,0;-.6651,4.1282,0;0,-1.0057,0;2.6012,.5067,0;5.2158,-1.0053,0;-.8638,-2.507,0;-1.3316,10.5014,0;-1.729,-3.0083,0;-2.191,7.9991,0;-2.1937,8.9991,0;-2.1883,6.9991,0;2.6038,-1.5046,0;-.4643,10.0037,0;-1.3343,11.5014,0;2.5965,2.2567,0;-.8653,-1.507,0;-2.183,4.9991,0;-2.1963,9.9991,0;6.0813,-1.5062,0;6.9479,-1.0071,0;.003,-3.0057,0;6.0803,-2.5062,0;-3.1856,5.9965,0;-1.1856,6.0018,0;-2.1856,5.9991,0;.8679,1.0079,0;4.3406,1.0094,0;-.4337,.2487,0;1.5116,4.3782,0;.2175,2.1228,0;.2071,5.1279,0;-1.0881,2.8706,0;5.6486,.2525,0;.8677,-2.0033,0;4.3417,-2.0068,0;-1.4784,-3.4409,0;-1.9797,-2.5757,0;-2.1617,-3.259,0;-2.691,7.9978,0;-1.691,8.0005,0;-1.6937,9.0005,0;-2.6937,8.9978,0;-2.6883,6.9978,0;-1.6883,7.0005,0;-.4629,9.5037,0;-.902,11.7526,0;-1.768,11.7503,0;3.0289,2.5078,0;-1.2987,-1.2577,0;-2.6153,4.748,0;-2.63,10.248,0;
Duplicates	CHEMBL107733_s0_p0_t0;CHEMBL3273974_m2_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107733_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107733_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107733_s0_p0_t0.sdf