CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106508_s0_p0_t1 (6869)

Formula C₂₆H₂₂N₇O₄S

MW 528.56

InChIKey IEZARPDGJUMXIH-MQARBOKRNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.83

logP 7.9832

PSA 189.36

MR 151.295

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 210.24039

PM7_Total_Energy_ev -6140.87997

PM7_Electronic_Energy_ev -58931.44762

PM7_Dipole_Debye 8.4479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.679

PM7_LUMO_Energy_ev -4.487

PM7_COSMO_Area_square_ang 459.42

PM7_COSMO_Volue_cubic_ang 589.95

PM7_Electron_Affinity_ev 4.487

PM7_Ionization_Energy_ev 10.679

PM7_Energy_Gap_ev 6.192

PM7_Global_Hardness_ev 3.096

PM7_Global_Softness_ev 0.32299741602067183

PM7_Chemical_Potential_ev -7.583

PM7_Electronigativity_ev 7.583

PM7_Back_Donation_Energy_ev -0.774

PM7_Electrophilicity_ev 9.286480781653747

OPENEYE_Name [amino-[3-[[4-[(3-nitroacridin-9-yl)amino]phenyl]sulfamoyl]anilino]methylene]ammonium

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)N(=O)=O)Nc4ccc(cc4)NS(=O)(=O)c5cccc(c5)NC(=[NH2+])N

Canonical_SMILES NC(=[NH2])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)/p+1/fC26H22N7O4S/h29-30H,27-28H2/q+1

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/h1-15,30,32H,27-28H2,(H,29,31)

AuxInfo 1/1/N:1,2,3,7,13,4,6,9,10,11,12,8,5,15,14,20,21,23,22,25,16,17,18,19,24,26,28,33,29,30,27,31,32,34,35,36,37,38/E:(8,9)(10,11)(27,28)(34,35)(36,37)/F:m/E:m/CRV:33.5,38.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s2;d3;d5;;;d9;s10;s3;;;d4;s5;d6s16;s14s17;s9d10;s11d12;s8d14;s7d15;s16d17;d13s15;;s18d19;s26;s20s24;s23s26;s21;s22;d26;d32;d32;;;s25s31d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s28;s28;s29;s30;s31;s33;s33;/rC:;0,-1.0057,0;10.84,4.0288,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;10.8397,3.0287,0;5.2154,.0028,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;9.9681,4.529,0;4.3422,-1.5068,0;9.1046,3.0242,0;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;5.2158,-1.0053,0;9.9765,2.5239,0;2.6012,.5067,0;9.096,4.0293,0;10.8518,.2775,0;2.6038,-1.5046,0;10.8559,-.7225,0;2.5965,2.2567,0;9.9837,.7739,0;7.3613,5.0246,0;6.0813,-1.5062,0;11.7157,.781,0;6.9478,-1.0071,0;6.0803,-2.5062,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;-.4337,.2487,0;-.4326,-1.2564,0;11.2727,4.2793,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;11.2734,2.7799,0;5.6486,.2525,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;9.9682,5.029,0;4.3417,-2.0068,0;8.673,2.7717,0;11.29,-.9707,0;10.4239,-.9743,0;2.1628,2.5055,0;9.5517,.5221,0;7.36,5.5246,0;11.7137,1.281,0;12.1498,.5328,0;

Duplicates CHEMBL106508_s0_p0_t1;CHEMBL106508_s0_p7_t0;CHEMBL106508_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106508_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106508_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106508_s0_p0_t1.sdf

Formula	C₂₆H₂₂N₇O₄S
MW	528.56
InChIKey	IEZARPDGJUMXIH-MQARBOKRNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.83
logP	7.9832
PSA	189.36
MR	151.295
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	210.24039
PM7_Total_Energy_ev	-6140.87997
PM7_Electronic_Energy_ev	-58931.44762
PM7_Dipole_Debye	8.4479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.679
PM7_LUMO_Energy_ev	-4.487
PM7_COSMO_Area_square_ang	459.42
PM7_COSMO_Volue_cubic_ang	589.95
PM7_Electron_Affinity_ev	4.487
PM7_Ionization_Energy_ev	10.679
PM7_Energy_Gap_ev	6.192
PM7_Global_Hardness_ev	3.096
PM7_Global_Softness_ev	0.32299741602067183
PM7_Chemical_Potential_ev	-7.583
PM7_Electronigativity_ev	7.583
PM7_Back_Donation_Energy_ev	-0.774
PM7_Electrophilicity_ev	9.286480781653747
OPENEYE_Name	[amino-[3-[[4-[(3-nitroacridin-9-yl)amino]phenyl]sulfamoyl]anilino]methylene]ammonium
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)N(=O)=O)Nc4ccc(cc4)NS(=O)(=O)c5cccc(c5)NC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])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)/p+1/fC26H22N7O4S/h29-30H,27-28H2/q+1
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/h1-15,30,32H,27-28H2,(H,29,31)
AuxInfo	1/1/N:1,2,3,7,13,4,6,9,10,11,12,8,5,15,14,20,21,23,22,25,16,17,18,19,24,26,28,33,29,30,27,31,32,34,35,36,37,38/E:(8,9)(10,11)(27,28)(34,35)(36,37)/F:m/E:m/CRV:33.5,38.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s2;d3;d5;;;d9;s10;s3;;;d4;s5;d6s16;s14s17;s9d10;s11d12;s8d14;s7d15;s16d17;d13s15;;s18d19;s26;s20s24;s23s26;s21;s22;d26;d32;d32;;;s25s31d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s28;s28;s29;s30;s31;s33;s33;/rC:;0,-1.0057,0;10.84,4.0288,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;10.8397,3.0287,0;5.2154,.0028,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;9.9681,4.529,0;4.3422,-1.5068,0;9.1046,3.0242,0;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;5.2158,-1.0053,0;9.9765,2.5239,0;2.6012,.5067,0;9.096,4.0293,0;10.8518,.2775,0;2.6038,-1.5046,0;10.8559,-.7225,0;2.5965,2.2567,0;9.9837,.7739,0;7.3613,5.0246,0;6.0813,-1.5062,0;11.7157,.781,0;6.9478,-1.0071,0;6.0803,-2.5062,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;-.4337,.2487,0;-.4326,-1.2564,0;11.2727,4.2793,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;11.2734,2.7799,0;5.6486,.2525,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;9.9682,5.029,0;4.3417,-2.0068,0;8.673,2.7717,0;11.29,-.9707,0;10.4239,-.9743,0;2.1628,2.5055,0;9.5517,.5221,0;7.36,5.5246,0;11.7137,1.281,0;12.1498,.5328,0;
Duplicates	CHEMBL106508_s0_p0_t1;CHEMBL106508_s0_p7_t0;CHEMBL106508_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106508_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106508_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106508_s0_p0_t1.sdf