CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105869_s0_p0_t1 (6120)

Formula C₂₆H₃₀N₇O₄S

MW 536.63

InChIKey WXQJKEOBFGSFNV-KYEUCLJINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 12

Unbranched_Chain 7

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 3.06

logP 7.9801

PSA 189.36

MR 154.789

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 156.00672

PM7_Total_Energy_ev -6249.93557

PM7_Electronic_Energy_ev -60434.46287

PM7_Dipole_Debye 14.34614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.543

PM7_LUMO_Energy_ev -4.424

PM7_COSMO_Area_square_ang 518.28

PM7_COSMO_Volue_cubic_ang 629.74

PM7_Electron_Affinity_ev 4.424

PM7_Ionization_Energy_ev 10.543

PM7_Energy_Gap_ev 6.119

PM7_Global_Hardness_ev 3.0595

PM7_Global_Softness_ev 0.32685079261317207

PM7_Chemical_Potential_ev -7.4835

PM7_Electronigativity_ev 7.4835

PM7_Back_Donation_Energy_ev -0.764875

PM7_Electrophilicity_ev 9.15227524922373

OPENEYE_Name [amino-[6-[[4-[(3-nitroacridin-9-yl)amino]phenyl]sulfamoyl]hexylamino]methylene]ammonium

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

Canonical_SMILES NC(=[NH2])NCCCCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)N(=O)=O

InChI 1/C26H29N7O4S/c27-26(28)29-15-5-1-2-6-16-38(36,37)32-19-11-9-18(10-12-19)30-25-21-7-3-4-8-23(21)31-24-17-20(33(34)35)13-14-22(24)25/h3-4,7-14,17,32H,1-2,5-6,15-16H2,(H,30,31)(H4,27,28,29)/p+1/fC26H30N7O4S/h29-30H,27-28H2/q+1

InChI_3D 1S/C26H30N7O4S/c27-26(28)29-15-5-1-2-6-16-38(36,37)32-19-11-9-18(10-12-19)30-25-21-7-3-4-8-23(21)31-24-17-20(33(34)35)13-14-22(24)25/h3-4,7-14,17,29,32H,1-2,5-6,15-16,27-28H2,(H,30,31)

AuxInfo 1/1/N:21,22,1,2,23,24,3,5,7,8,9,10,6,4,25,26,11,16,17,18,12,13,14,15,19,20,28,33,31,29,27,30,32,34,35,36,37,38/E:(9,10)(11,12)(27,28)(34,35)(36,37)/F:m/E:m/CRV:33.5,38.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;;s21;s21;s22;s23;s24;s14d15;s20;s16s19;s17;s20s25;s18;d20;d32;d32;;;s26s30d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s28;s29;s30;s31;s33;s33;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;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;5.2158,-1.0053,0;2.6012,.5067,0;14.3028,.0432,0;11.6981,2.5362,0;10.8307,3.0339,0;12.5654,2.0385,0;9.9634,3.5316,0;13.4328,1.5408,0;9.096,4.0293,0;2.6038,-1.5046,0;15.1702,-.4545,0;2.5965,2.2567,0;7.3613,5.0246,0;14.3002,1.0432,0;6.0813,-1.5062,0;13.4381,-.4591,0;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;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;4.3417,-2.0068,0;11.4492,2.1025,0;11.9469,2.9699,0;11.0796,3.4676,0;10.5819,2.6002,0;12.3166,1.6049,0;12.8143,2.4722,0;10.2122,3.9653,0;9.7145,3.0979,0;13.184,1.1072,0;13.6816,1.9745,0;9.3449,4.4629,0;8.8472,3.5956,0;15.1715,-.9545,0;15.6025,-.2034,0;2.1628,2.5055,0;7.36,5.5246,0;14.7325,1.2943,0;13.0045,-.2103,0;13.4395,-.9591,0;

Duplicates CHEMBL105869_s0_p0_t1;CHEMBL105869_s0_p7_t0;CHEMBL105869_s0_p7_t1;CHEMBL3273966_m2_s0_p0_t1;CHEMBL3273966_m2_s0_p7_t0;CHEMBL3273966_m2_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105869_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105869_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105869_s0_p0_t1.sdf

Formula	C₂₆H₃₀N₇O₄S
MW	536.63
InChIKey	WXQJKEOBFGSFNV-KYEUCLJINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	12
Unbranched_Chain	7
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	3.06
logP	7.9801
PSA	189.36
MR	154.789
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	156.00672
PM7_Total_Energy_ev	-6249.93557
PM7_Electronic_Energy_ev	-60434.46287
PM7_Dipole_Debye	14.34614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.543
PM7_LUMO_Energy_ev	-4.424
PM7_COSMO_Area_square_ang	518.28
PM7_COSMO_Volue_cubic_ang	629.74
PM7_Electron_Affinity_ev	4.424
PM7_Ionization_Energy_ev	10.543
PM7_Energy_Gap_ev	6.119
PM7_Global_Hardness_ev	3.0595
PM7_Global_Softness_ev	0.32685079261317207
PM7_Chemical_Potential_ev	-7.4835
PM7_Electronigativity_ev	7.4835
PM7_Back_Donation_Energy_ev	-0.764875
PM7_Electrophilicity_ev	9.15227524922373
OPENEYE_Name	[amino-[6-[[4-[(3-nitroacridin-9-yl)amino]phenyl]sulfamoyl]hexylamino]methylene]ammonium
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)N(=O)=O)Nc4ccc(cc4)NS(=O)(=O)CCCCCCNC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])NCCCCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)N(=O)=O
InChI	1/C26H29N7O4S/c27-26(28)29-15-5-1-2-6-16-38(36,37)32-19-11-9-18(10-12-19)30-25-21-7-3-4-8-23(21)31-24-17-20(33(34)35)13-14-22(24)25/h3-4,7-14,17,32H,1-2,5-6,15-16H2,(H,30,31)(H4,27,28,29)/p+1/fC26H30N7O4S/h29-30H,27-28H2/q+1
InChI_3D	1S/C26H30N7O4S/c27-26(28)29-15-5-1-2-6-16-38(36,37)32-19-11-9-18(10-12-19)30-25-21-7-3-4-8-23(21)31-24-17-20(33(34)35)13-14-22(24)25/h3-4,7-14,17,29,32H,1-2,5-6,15-16,27-28H2,(H,30,31)
AuxInfo	1/1/N:21,22,1,2,23,24,3,5,7,8,9,10,6,4,25,26,11,16,17,18,12,13,14,15,19,20,28,33,31,29,27,30,32,34,35,36,37,38/E:(9,10)(11,12)(27,28)(34,35)(36,37)/F:m/E:m/CRV:33.5,38.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;;s21;s21;s22;s23;s24;s14d15;s20;s16s19;s17;s20s25;s18;d20;d32;d32;;;s26s30d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s28;s29;s30;s31;s33;s33;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;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;5.2158,-1.0053,0;2.6012,.5067,0;14.3028,.0432,0;11.6981,2.5362,0;10.8307,3.0339,0;12.5654,2.0385,0;9.9634,3.5316,0;13.4328,1.5408,0;9.096,4.0293,0;2.6038,-1.5046,0;15.1702,-.4545,0;2.5965,2.2567,0;7.3613,5.0246,0;14.3002,1.0432,0;6.0813,-1.5062,0;13.4381,-.4591,0;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;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;4.3417,-2.0068,0;11.4492,2.1025,0;11.9469,2.9699,0;11.0796,3.4676,0;10.5819,2.6002,0;12.3166,1.6049,0;12.8143,2.4722,0;10.2122,3.9653,0;9.7145,3.0979,0;13.184,1.1072,0;13.6816,1.9745,0;9.3449,4.4629,0;8.8472,3.5956,0;15.1715,-.9545,0;15.6025,-.2034,0;2.1628,2.5055,0;7.36,5.5246,0;14.7325,1.2943,0;13.0045,-.2103,0;13.4395,-.9591,0;
Duplicates	CHEMBL105869_s0_p0_t1;CHEMBL105869_s0_p7_t0;CHEMBL105869_s0_p7_t1;CHEMBL3273966_m2_s0_p0_t1;CHEMBL3273966_m2_s0_p7_t0;CHEMBL3273966_m2_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105869_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105869_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105869_s0_p0_t1.sdf