CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106508_s0_p0_t0 (6868)

Formula C₂₆H₂₁N₇O₄S

MW 527.56

InChIKey IEZARPDGJUMXIH-BDFBVGOUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.21

logP 7.6604

PSA 191.03

MR 148.752

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.13674

PM7_Total_Energy_ev -6132.9888

PM7_Electronic_Energy_ev -58456.07212

PM7_Dipole_Debye 5.09036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.618

PM7_LUMO_Energy_ev -2.336

PM7_COSMO_Area_square_ang 451.09

PM7_COSMO_Volue_cubic_ang 592.81

PM7_Electron_Affinity_ev 2.336

PM7_Ionization_Energy_ev 8.618

PM7_Energy_Gap_ev 6.282

PM7_Global_Hardness_ev 3.141

PM7_Global_Softness_ev 0.3183699458771092

PM7_Chemical_Potential_ev -5.477

PM7_Electronigativity_ev 5.477

PM7_Back_Donation_Energy_ev -0.78525

PM7_Electrophilicity_ev 4.775155842088507

OPENEYE_Name 1-[3-[[4-[(3-nitroacridin-9-yl)amino]phenyl]sulfamoyl]phenyl]guanidine

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)NS(=O)(=O)c5cccc(c5)NC(=N)N

Canonical_SMILES NC(=N)Nc1cccc(c1)S(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O

InChI 1/C26H21N7O4S/c27-26(28)30-18-4-3-5-20(14-18)38(36,37)32-17-10-8-16(9-11-17)29-25-21-6-1-2-7-23(21)31-24-15-19(33(34)35)12-13-22(24)25/h1-15,32H,(H,29,31)(H4,27,28,30)/f/h27,29-30H,28H2

InChI_3D 1S/C26H22N7O4S/c27-26(28)30-18-4-3-5-20(14-18)38(36,37)32-17-10-8-16(9-11-17)29-25-21-6-1-2-7-23(21)31-24-15-19(33(34)35)12-13-22(24)25/h1-15,32H,(H,29,31)(H,34,35)(H4,27,28,30)

AuxInfo 1/1/N:1,2,3,7,13,4,6,8,9,10,11,12,5,15,14,20,21,22,24,25,16,17,18,19,23,26,28,29,30,31,27,32,33,34,35,36,37,38/E:(8,9)(10,11)(27,28)(34,35)(36,37)/F:m/E:(8,9)(10,11)(34,35)(36,37)/CRV:33.5,38.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s2;d3;;;d8;s9;d5;s3;;;d4;s5;d6s16;s14s17;s8d9;s10d11;s7d15;s16d17;s12d14;d13s15;;s18d19;w26;s26;s20s23;s22s26;s21;s24;s33;d33;;;s25s32d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s28;s29;s29;s30;s31;s32;/rC:;0,-1.0057,0;8.2194,8.5398,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;7.3506,9.035,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;5.2154,.0028,0;8.2221,7.5346,0;4.3422,-1.5068,0;6.4871,7.53,0;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;6.4844,8.5352,0;2.6012,.5067,0;5.2158,-1.0053,0;7.3559,7.0246,0;5.6166,10.0341,0;2.6038,-1.5046,0;6.482,10.5352,0;4.7499,10.5331,0;2.5965,2.2567,0;5.6178,9.0341,0;7.3613,5.0246,0;6.0813,-1.5062,0;6.9478,-1.0071,0;6.0803,-2.5062,0;8.3586,6.0273,0;6.3586,6.022,0;7.3586,6.0246,0;-.4337,.2487,0;-.4326,-1.2564,0;8.6514,8.7916,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;7.3492,9.535,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;5.6486,.2525,0;8.6565,7.2871,0;4.3417,-2.0068,0;6.054,7.2801,0;6.4814,11.0352,0;4.7493,11.0331,0;4.3172,10.2826,0;2.1628,2.5055,0;5.1851,8.7836,0;7.795,4.7758,0;

Duplicates CHEMBL106508_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106508_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106508_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106508_s0_p0_t0.sdf

Formula	C₂₆H₂₁N₇O₄S
MW	527.56
InChIKey	IEZARPDGJUMXIH-BDFBVGOUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.21
logP	7.6604
PSA	191.03
MR	148.752
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.13674
PM7_Total_Energy_ev	-6132.9888
PM7_Electronic_Energy_ev	-58456.07212
PM7_Dipole_Debye	5.09036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.618
PM7_LUMO_Energy_ev	-2.336
PM7_COSMO_Area_square_ang	451.09
PM7_COSMO_Volue_cubic_ang	592.81
PM7_Electron_Affinity_ev	2.336
PM7_Ionization_Energy_ev	8.618
PM7_Energy_Gap_ev	6.282
PM7_Global_Hardness_ev	3.141
PM7_Global_Softness_ev	0.3183699458771092
PM7_Chemical_Potential_ev	-5.477
PM7_Electronigativity_ev	5.477
PM7_Back_Donation_Energy_ev	-0.78525
PM7_Electrophilicity_ev	4.775155842088507
OPENEYE_Name	1-[3-[[4-[(3-nitroacridin-9-yl)amino]phenyl]sulfamoyl]phenyl]guanidine
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)NS(=O)(=O)c5cccc(c5)NC(=N)N
Canonical_SMILES	NC(=N)Nc1cccc(c1)S(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O
InChI	1/C26H21N7O4S/c27-26(28)30-18-4-3-5-20(14-18)38(36,37)32-17-10-8-16(9-11-17)29-25-21-6-1-2-7-23(21)31-24-15-19(33(34)35)12-13-22(24)25/h1-15,32H,(H,29,31)(H4,27,28,30)/f/h27,29-30H,28H2
InChI_3D	1S/C26H22N7O4S/c27-26(28)30-18-4-3-5-20(14-18)38(36,37)32-17-10-8-16(9-11-17)29-25-21-6-1-2-7-23(21)31-24-15-19(33(34)35)12-13-22(24)25/h1-15,32H,(H,29,31)(H,34,35)(H4,27,28,30)
AuxInfo	1/1/N:1,2,3,7,13,4,6,8,9,10,11,12,5,15,14,20,21,22,24,25,16,17,18,19,23,26,28,29,30,31,27,32,33,34,35,36,37,38/E:(8,9)(10,11)(27,28)(34,35)(36,37)/F:m/E:(8,9)(10,11)(34,35)(36,37)/CRV:33.5,38.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s2;d3;;;d8;s9;d5;s3;;;d4;s5;d6s16;s14s17;s8d9;s10d11;s7d15;s16d17;s12d14;d13s15;;s18d19;w26;s26;s20s23;s22s26;s21;s24;s33;d33;;;s25s32d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s28;s29;s29;s30;s31;s32;/rC:;0,-1.0057,0;8.2194,8.5398,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;7.3506,9.035,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;5.2154,.0028,0;8.2221,7.5346,0;4.3422,-1.5068,0;6.4871,7.53,0;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;6.4844,8.5352,0;2.6012,.5067,0;5.2158,-1.0053,0;7.3559,7.0246,0;5.6166,10.0341,0;2.6038,-1.5046,0;6.482,10.5352,0;4.7499,10.5331,0;2.5965,2.2567,0;5.6178,9.0341,0;7.3613,5.0246,0;6.0813,-1.5062,0;6.9478,-1.0071,0;6.0803,-2.5062,0;8.3586,6.0273,0;6.3586,6.022,0;7.3586,6.0246,0;-.4337,.2487,0;-.4326,-1.2564,0;8.6514,8.7916,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;7.3492,9.535,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;5.6486,.2525,0;8.6565,7.2871,0;4.3417,-2.0068,0;6.054,7.2801,0;6.4814,11.0352,0;4.7493,11.0331,0;4.3172,10.2826,0;2.1628,2.5055,0;5.1851,8.7836,0;7.795,4.7758,0;
Duplicates	CHEMBL106508_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106508_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106508_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106508_s0_p0_t0.sdf