CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107532_s0_p0_t1 (8050)

Formula C₂₄H₂₅N₈O₅S

MW 537.57

InChIKey FKPUYYMTJGECAM-XVLMROJXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 10

Unbranched_Chain 3

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 0.78

logP 6.4511

PSA 218.46

MR 149.874

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.73758

PM7_Total_Energy_ev -6418.15989

PM7_Electronic_Energy_ev -57127.59515

PM7_Dipole_Debye 31.0868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.27

PM7_LUMO_Energy_ev -4.022

PM7_COSMO_Area_square_ang 515.55

PM7_COSMO_Volue_cubic_ang 593.84

PM7_Electron_Affinity_ev 4.022

PM7_Ionization_Energy_ev 10.27

PM7_Energy_Gap_ev 6.248

PM7_Global_Hardness_ev 3.124

PM7_Global_Softness_ev 0.3201024327784891

PM7_Chemical_Potential_ev -7.146

PM7_Electronigativity_ev 7.146

PM7_Back_Donation_Energy_ev -0.781

PM7_Electrophilicity_ev 8.173065941101152

OPENEYE_Name [[2-[[4-[(3-acetamido-6-nitro-acridin-9-yl)amino]phenyl]sulfamoyl]ethylamino]-amino-methylene]ammonium

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

Canonical_SMILES NC(=[NH2])NCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccc(cc2nc2c1ccc(c2)N(=O)=O)NC(=O)C

InChI 1/C24H24N8O5S/c1-14(33)28-17-6-8-19-21(12-17)30-22-13-18(32(34)35)7-9-20(22)23(19)29-15-2-4-16(5-3-15)31-38(36,37)11-10-27-24(25)26/h2-9,12-13,31H,10-11H2,1H3,(H,28,33)(H,29,30)(H4,25,26,27)/p+1/fC24H25N8O5S/h27-29H,25-26H2/q+1

InChI_3D 1S/C24H25N8O5S/c1-14(33)28-17-6-8-19-21(12-17)30-22-13-18(32(34)35)7-9-20(22)23(19)29-15-2-4-16(5-3-15)31-38(36,37)11-10-27-24(25)26/h2-9,12-13,27,31H,10-11,25-26H2,1H3,(H,28,33)(H,29,30)

AuxInfo 1/1/N:22,5,6,7,8,3,4,1,2,23,24,9,10,20,15,16,17,18,11,12,13,14,19,21,26,32,30,28,27,25,29,31,33,34,35,36,37,38/E:(2,3)(4,5)(25,26)(34,35)(36,37)/F:m/E:m/CRV:32.5,38.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;;s1;s2;s9d11;s10s12;s5d6;s7d8;s3d9;s4d10;s11d12;;;s20;;s23;s13d14;s21;s15s19;s17s20;s16;s21s23;s18;d21;d20;d31;d31;;;s24s29d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s24;s24;s26;s26;s27;s28;s29;s30;s32;s32;/rC:.8679,.5079,0;4.3415,.5094,0;;5.2154,.0028,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;.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;10.1849,1.6572,0;-1.729,-3.0083,0;9.3149,3.1548,0;8.4475,3.6525,0;2.6038,-1.5046,0;11.0522,1.1595,0;2.5965,2.2567,0;-.8653,-1.507,0;6.7128,4.6479,0;10.1822,2.6572,0;6.0813,-1.5062,0;9.3202,1.1549,0;.003,-3.0057,0;6.9479,-1.0071,0;6.0803,-2.5062,0;8.0778,5.0176,0;7.0825,3.2829,0;7.5801,4.1502,0;.8679,1.0079,0;4.3406,1.0094,0;-.4337,.2487,0;5.6486,.2525,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;.8677,-2.0033,0;4.3417,-2.0068,0;-1.4784,-3.4409,0;-1.9797,-2.5757,0;-2.1617,-3.259,0;9.066,2.7212,0;9.5637,3.5885,0;8.6963,4.0862,0;8.1987,3.2189,0;11.0536,.6595,0;11.4846,1.4106,0;2.1628,2.5055,0;-1.2987,-1.2577,0;6.7114,5.1479,0;10.6146,2.9083,0;8.8865,1.4037,0;9.3215,.6549,0;

Duplicates CHEMBL107532_s0_p0_t1;CHEMBL107532_s0_p7_t0;CHEMBL107532_s0_p7_t1;CHEMBL3273973_m2_s0_p0_t1;CHEMBL3273973_m2_s0_p7_t0;CHEMBL3273973_m2_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107532_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107532_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107532_s0_p0_t1.sdf

Formula	C₂₄H₂₅N₈O₅S
MW	537.57
InChIKey	FKPUYYMTJGECAM-XVLMROJXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	10
Unbranched_Chain	3
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	0.78
logP	6.4511
PSA	218.46
MR	149.874
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.73758
PM7_Total_Energy_ev	-6418.15989
PM7_Electronic_Energy_ev	-57127.59515
PM7_Dipole_Debye	31.0868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.27
PM7_LUMO_Energy_ev	-4.022
PM7_COSMO_Area_square_ang	515.55
PM7_COSMO_Volue_cubic_ang	593.84
PM7_Electron_Affinity_ev	4.022
PM7_Ionization_Energy_ev	10.27
PM7_Energy_Gap_ev	6.248
PM7_Global_Hardness_ev	3.124
PM7_Global_Softness_ev	0.3201024327784891
PM7_Chemical_Potential_ev	-7.146
PM7_Electronigativity_ev	7.146
PM7_Back_Donation_Energy_ev	-0.781
PM7_Electrophilicity_ev	8.173065941101152
OPENEYE_Name	[[2-[[4-[(3-acetamido-6-nitro-acridin-9-yl)amino]phenyl]sulfamoyl]ethylamino]-amino-methylene]ammonium
SMILES	c1cc(cc2c1c(c3ccc(cc3n2)N(=O)=O)Nc4ccc(cc4)NS(=O)(=O)CCNC(=[NH2+])N)NC(=O)C
Canonical_SMILES	NC(=[NH2])NCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccc(cc2nc2c1ccc(c2)N(=O)=O)NC(=O)C
InChI	1/C24H24N8O5S/c1-14(33)28-17-6-8-19-21(12-17)30-22-13-18(32(34)35)7-9-20(22)23(19)29-15-2-4-16(5-3-15)31-38(36,37)11-10-27-24(25)26/h2-9,12-13,31H,10-11H2,1H3,(H,28,33)(H,29,30)(H4,25,26,27)/p+1/fC24H25N8O5S/h27-29H,25-26H2/q+1
InChI_3D	1S/C24H25N8O5S/c1-14(33)28-17-6-8-19-21(12-17)30-22-13-18(32(34)35)7-9-20(22)23(19)29-15-2-4-16(5-3-15)31-38(36,37)11-10-27-24(25)26/h2-9,12-13,27,31H,10-11,25-26H2,1H3,(H,28,33)(H,29,30)
AuxInfo	1/1/N:22,5,6,7,8,3,4,1,2,23,24,9,10,20,15,16,17,18,11,12,13,14,19,21,26,32,30,28,27,25,29,31,33,34,35,36,37,38/E:(2,3)(4,5)(25,26)(34,35)(36,37)/F:m/E:m/CRV:32.5,38.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;;s1;s2;s9d11;s10s12;s5d6;s7d8;s3d9;s4d10;s11d12;;;s20;;s23;s13d14;s21;s15s19;s17s20;s16;s21s23;s18;d21;d20;d31;d31;;;s24s29d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s24;s24;s26;s26;s27;s28;s29;s30;s32;s32;/rC:.8679,.5079,0;4.3415,.5094,0;;5.2154,.0028,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;.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;10.1849,1.6572,0;-1.729,-3.0083,0;9.3149,3.1548,0;8.4475,3.6525,0;2.6038,-1.5046,0;11.0522,1.1595,0;2.5965,2.2567,0;-.8653,-1.507,0;6.7128,4.6479,0;10.1822,2.6572,0;6.0813,-1.5062,0;9.3202,1.1549,0;.003,-3.0057,0;6.9479,-1.0071,0;6.0803,-2.5062,0;8.0778,5.0176,0;7.0825,3.2829,0;7.5801,4.1502,0;.8679,1.0079,0;4.3406,1.0094,0;-.4337,.2487,0;5.6486,.2525,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;.8677,-2.0033,0;4.3417,-2.0068,0;-1.4784,-3.4409,0;-1.9797,-2.5757,0;-2.1617,-3.259,0;9.066,2.7212,0;9.5637,3.5885,0;8.6963,4.0862,0;8.1987,3.2189,0;11.0536,.6595,0;11.4846,1.4106,0;2.1628,2.5055,0;-1.2987,-1.2577,0;6.7114,5.1479,0;10.6146,2.9083,0;8.8865,1.4037,0;9.3215,.6549,0;
Duplicates	CHEMBL107532_s0_p0_t1;CHEMBL107532_s0_p7_t0;CHEMBL107532_s0_p7_t1;CHEMBL3273973_m2_s0_p0_t1;CHEMBL3273973_m2_s0_p7_t0;CHEMBL3273973_m2_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107532_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107532_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107532_s0_p0_t1.sdf