CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107733_s0_p0_t1 (8273)

Formula C₂₅H₂₇N₈O₅S

MW 551.6

InChIKey CHRKENPSDQRGKY-CXUWVANONA-O

Entry_Date 2023-09-01

Net_Charge 1

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 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 0.93

logP 6.8412

PSA 218.46

MR 154.681

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.00406

PM7_Total_Energy_ev -6568.3392

PM7_Electronic_Energy_ev -62929.35099

PM7_Dipole_Debye 21.13904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.787

PM7_LUMO_Energy_ev -4.393

PM7_COSMO_Area_square_ang 502.82

PM7_COSMO_Volue_cubic_ang 618.95

PM7_Electron_Affinity_ev 4.393

PM7_Ionization_Energy_ev 10.787

PM7_Energy_Gap_ev 6.394

PM7_Global_Hardness_ev 3.197

PM7_Global_Softness_ev 0.3127932436659368

PM7_Chemical_Potential_ev -7.59

PM7_Electronigativity_ev 7.59

PM7_Back_Donation_Energy_ev -0.79925

PM7_Electrophilicity_ev 9.009712230215827

OPENEYE_Name [[3-[[4-[(3-acetamido-6-nitro-acridin-9-yl)amino]phenyl]sulfamoyl]propylamino]-amino-methylene]ammonium

SMILES c1cc(cc2c1c(c3ccc(cc3n2)N(=O)=O)Nc4ccc(cc4)NS(=O)(=O)CCCNC(=[NH2+])N)NC(=O)C

Canonical_SMILES NC(=[NH2])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)/p+1/fC25H27N8O5S/h28-30H,26-27H2/q+1

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/h3-10,13-14,28,32H,2,11-12,26-27H2,1H3,(H,29,34)(H,30,31)

AuxInfo 1/1/N:22,23,5,6,7,8,3,4,1,2,24,25,9,10,20,15,16,17,18,11,12,13,14,19,21,27,33,31,29,28,26,30,32,34,35,36,37,38,39/E:(3,4)(5,6)(26,27)(35,36)(37,38)/F:m/E:m/CRV:33.5,39.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;;s1;s2;s9d11;s10s12;s5d6;s7d8;s3d9;s4d10;s11d12;;;s20;;s23;s23;s13d14;s21;s15s19;s17s20;s16;s21s24;s18;d21;d20;d32;d32;;;s25s30d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s28;s29;s30;s31;s33;s33;/rC:.8679,.5079,0;4.3415,.5094,0;;5.2154,.0028,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;.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;4.1097,3.1357,0;5.8481,4.1456,0;0,-1.0057,0;5.2158,-1.0053,0;2.6012,.5067,0;-.8638,-2.507,0;8.2126,10.5269,0;-1.729,-3.0083,0;7.3533,8.0246,0;7.3506,9.0246,0;7.3559,7.0246,0;2.6038,-1.5046,0;8.2099,11.5269,0;2.5965,2.2567,0;-.8653,-1.507,0;7.3613,5.0246,0;7.3479,10.0246,0;6.0813,-1.5062,0;9.08,10.0292,0;.003,-3.0057,0;6.9479,-1.0071,0;6.0803,-2.5062,0;8.3586,6.0273,0;6.3586,6.022,0;7.3586,6.0246,0;.8679,1.0079,0;4.3406,1.0094,0;-.4337,.2487,0;5.6486,.2525,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;.8677,-2.0033,0;4.3417,-2.0068,0;-1.4784,-3.4409,0;-1.9797,-2.5757,0;-2.1617,-3.259,0;6.8533,8.0233,0;7.8533,8.026,0;7.8506,9.026,0;6.8506,9.0233,0;6.856,7.0233,0;7.8559,7.026,0;8.6423,11.7781,0;7.7763,11.7758,0;2.1628,2.5055,0;-1.2987,-1.2577,0;7.795,4.7758,0;6.9143,10.2735,0;9.0813,9.5292,0;9.5123,10.2804,0;

Duplicates CHEMBL107733_s0_p0_t1;CHEMBL107733_s0_p7_t0;CHEMBL107733_s0_p7_t1;CHEMBL3273974_m2_s0_p0_t1;CHEMBL3273974_m2_s0_p7_t0;CHEMBL3273974_m2_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107733_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107733_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107733_s0_p0_t1.sdf

Formula	C₂₅H₂₇N₈O₅S
MW	551.6
InChIKey	CHRKENPSDQRGKY-CXUWVANONA-O
Entry_Date	2023-09-01
Net_Charge	1
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	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	0.93
logP	6.8412
PSA	218.46
MR	154.681
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.00406
PM7_Total_Energy_ev	-6568.3392
PM7_Electronic_Energy_ev	-62929.35099
PM7_Dipole_Debye	21.13904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.787
PM7_LUMO_Energy_ev	-4.393
PM7_COSMO_Area_square_ang	502.82
PM7_COSMO_Volue_cubic_ang	618.95
PM7_Electron_Affinity_ev	4.393
PM7_Ionization_Energy_ev	10.787
PM7_Energy_Gap_ev	6.394
PM7_Global_Hardness_ev	3.197
PM7_Global_Softness_ev	0.3127932436659368
PM7_Chemical_Potential_ev	-7.59
PM7_Electronigativity_ev	7.59
PM7_Back_Donation_Energy_ev	-0.79925
PM7_Electrophilicity_ev	9.009712230215827
OPENEYE_Name	[[3-[[4-[(3-acetamido-6-nitro-acridin-9-yl)amino]phenyl]sulfamoyl]propylamino]-amino-methylene]ammonium
SMILES	c1cc(cc2c1c(c3ccc(cc3n2)N(=O)=O)Nc4ccc(cc4)NS(=O)(=O)CCCNC(=[NH2+])N)NC(=O)C
Canonical_SMILES	NC(=[NH2])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)/p+1/fC25H27N8O5S/h28-30H,26-27H2/q+1
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/h3-10,13-14,28,32H,2,11-12,26-27H2,1H3,(H,29,34)(H,30,31)
AuxInfo	1/1/N:22,23,5,6,7,8,3,4,1,2,24,25,9,10,20,15,16,17,18,11,12,13,14,19,21,27,33,31,29,28,26,30,32,34,35,36,37,38,39/E:(3,4)(5,6)(26,27)(35,36)(37,38)/F:m/E:m/CRV:33.5,39.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;;s1;s2;s9d11;s10s12;s5d6;s7d8;s3d9;s4d10;s11d12;;;s20;;s23;s23;s13d14;s21;s15s19;s17s20;s16;s21s24;s18;d21;d20;d32;d32;;;s25s30d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s28;s29;s30;s31;s33;s33;/rC:.8679,.5079,0;4.3415,.5094,0;;5.2154,.0028,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;.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;4.1097,3.1357,0;5.8481,4.1456,0;0,-1.0057,0;5.2158,-1.0053,0;2.6012,.5067,0;-.8638,-2.507,0;8.2126,10.5269,0;-1.729,-3.0083,0;7.3533,8.0246,0;7.3506,9.0246,0;7.3559,7.0246,0;2.6038,-1.5046,0;8.2099,11.5269,0;2.5965,2.2567,0;-.8653,-1.507,0;7.3613,5.0246,0;7.3479,10.0246,0;6.0813,-1.5062,0;9.08,10.0292,0;.003,-3.0057,0;6.9479,-1.0071,0;6.0803,-2.5062,0;8.3586,6.0273,0;6.3586,6.022,0;7.3586,6.0246,0;.8679,1.0079,0;4.3406,1.0094,0;-.4337,.2487,0;5.6486,.2525,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;.8677,-2.0033,0;4.3417,-2.0068,0;-1.4784,-3.4409,0;-1.9797,-2.5757,0;-2.1617,-3.259,0;6.8533,8.0233,0;7.8533,8.026,0;7.8506,9.026,0;6.8506,9.0233,0;6.856,7.0233,0;7.8559,7.026,0;8.6423,11.7781,0;7.7763,11.7758,0;2.1628,2.5055,0;-1.2987,-1.2577,0;7.795,4.7758,0;6.9143,10.2735,0;9.0813,9.5292,0;9.5123,10.2804,0;
Duplicates	CHEMBL107733_s0_p0_t1;CHEMBL107733_s0_p7_t0;CHEMBL107733_s0_p7_t1;CHEMBL3273974_m2_s0_p0_t1;CHEMBL3273974_m2_s0_p7_t0;CHEMBL3273974_m2_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107733_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107733_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107733_s0_p0_t1.sdf