CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104258_s0_p0 (4415)

Formula C₂₆H₃₀N₆O₂S

MW 490.62

InChIKey JCZWMYNMUYQNIV-BDFBVGOUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 7.1711

PSA 141.37

MR 145.322

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.53416

PM7_Total_Energy_ev -5481.60912

PM7_Electronic_Energy_ev -50038.48203

PM7_Dipole_Debye 5.85852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.372

PM7_LUMO_Energy_ev -1.725

PM7_COSMO_Area_square_ang 505.54

PM7_COSMO_Volue_cubic_ang 587.15

PM7_Electron_Affinity_ev 1.725

PM7_Ionization_Energy_ev 8.372

PM7_Energy_Gap_ev 6.647

PM7_Global_Hardness_ev 3.3235

PM7_Global_Softness_ev 0.3008876184744998

PM7_Chemical_Potential_ev -5.0485

PM7_Electronigativity_ev 5.0485

PM7_Back_Donation_Energy_ev -0.830875

PM7_Electrophilicity_ev 3.834414359861592

OPENEYE_Name 1-[4-[[4-[(4,5-dimethylacridin-9-yl)amino]phenyl]sulfamoyl]butyl]guanidine

SMILES c1cc2c(c(c1)C)nc3c(c2Nc4ccc(cc4)NS(=O)(=O)CCCCNC(=N)N)cccc3C

Canonical_SMILES NC(=N)NCCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2cccc(c2nc2c1cccc2C)C

InChI 1/C26H30N6O2S/c1-17-7-5-9-21-23(17)31-24-18(2)8-6-10-22(24)25(21)30-19-11-13-20(14-12-19)32-35(33,34)16-4-3-15-29-26(27)28/h5-14,32H,3-4,15-16H2,1-2H3,(H,30,31)(H4,27,28,29)/f/h27,29-30H,28H2

InChI_3D 1S/C26H30N6O2S/c1-17-7-5-9-21-23(17)31-24-18(2)8-6-10-22(24)25(21)30-19-11-13-20(14-12-19)32-35(33,34)16-4-3-15-29-26(27)28/h5-14,32H,3-4,15-16H2,1-2H3,(H,30,31)(H4,27,28,29)

AuxInfo 1/1/N:21,22,23,24,1,2,5,6,3,4,7,8,9,10,25,26,13,14,17,18,11,12,15,16,19,20,28,29,32,30,27,31,33,34,35/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(21,22)(23,24)(27,28)(33,34)/F:m/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(21,22)(23,24)(33,34)/CRV:35.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;d7;s8;s3;s4;d5;d6;d11s13;s12s14;s7d8;s9d10;s11d12;;s13;s14;;s23;s23;s24;s15d16;w20;s20;s17s19;s18;s20s25;;;s26s31d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;s29;s30;s31;s32;/rC:;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;5.2158,-1.0053,0;1.0789,4.1277,0;.2154,2.6228,0;.207,4.6279,0;-.6565,3.1231,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0786,3.1276,0;-.6651,4.1282,0;2.6012,.5067,0;-1.3343,11.5014,0;.8676,-2.5033,0;4.3412,-2.5068,0;-2.1937,8.9991,0;-2.191,7.9991,0;-2.1963,9.9991,0;-2.1883,6.9991,0;2.6038,-1.5046,0;-.4669,11.0037,0;-1.337,12.5014,0;2.5965,2.2567,0;-2.183,4.9991,0;-2.199,10.9991,0;-3.1856,5.9965,0;-1.1856,6.0018,0;-2.1856,5.9991,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;5.6486,-1.2558,0;1.5116,4.3782,0;.2175,2.1228,0;.2072,5.1279,0;-1.0881,2.8706,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;-1.6937,9.0005,0;-2.6936,8.9978,0;-2.691,7.9978,0;-1.691,8.0005,0;-1.6963,10.0005,0;-2.6963,9.9978,0;-2.6883,6.9978,0;-1.6883,7.0005,0;-.4656,10.5037,0;-.9046,12.7526,0;-1.7707,12.7503,0;3.0289,2.5078,0;-2.6153,4.748,0;-2.6327,11.248,0;

Duplicates CHEMBL104258_s0_p0;CHEMBL3273972_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104258_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104258_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104258_s0_p0.sdf

Formula	C₂₆H₃₀N₆O₂S
MW	490.62
InChIKey	JCZWMYNMUYQNIV-BDFBVGOUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	7.1711
PSA	141.37
MR	145.322
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.53416
PM7_Total_Energy_ev	-5481.60912
PM7_Electronic_Energy_ev	-50038.48203
PM7_Dipole_Debye	5.85852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.372
PM7_LUMO_Energy_ev	-1.725
PM7_COSMO_Area_square_ang	505.54
PM7_COSMO_Volue_cubic_ang	587.15
PM7_Electron_Affinity_ev	1.725
PM7_Ionization_Energy_ev	8.372
PM7_Energy_Gap_ev	6.647
PM7_Global_Hardness_ev	3.3235
PM7_Global_Softness_ev	0.3008876184744998
PM7_Chemical_Potential_ev	-5.0485
PM7_Electronigativity_ev	5.0485
PM7_Back_Donation_Energy_ev	-0.830875
PM7_Electrophilicity_ev	3.834414359861592
OPENEYE_Name	1-[4-[[4-[(4,5-dimethylacridin-9-yl)amino]phenyl]sulfamoyl]butyl]guanidine
SMILES	c1cc2c(c(c1)C)nc3c(c2Nc4ccc(cc4)NS(=O)(=O)CCCCNC(=N)N)cccc3C
Canonical_SMILES	NC(=N)NCCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2cccc(c2nc2c1cccc2C)C
InChI	1/C26H30N6O2S/c1-17-7-5-9-21-23(17)31-24-18(2)8-6-10-22(24)25(21)30-19-11-13-20(14-12-19)32-35(33,34)16-4-3-15-29-26(27)28/h5-14,32H,3-4,15-16H2,1-2H3,(H,30,31)(H4,27,28,29)/f/h27,29-30H,28H2
InChI_3D	1S/C26H30N6O2S/c1-17-7-5-9-21-23(17)31-24-18(2)8-6-10-22(24)25(21)30-19-11-13-20(14-12-19)32-35(33,34)16-4-3-15-29-26(27)28/h5-14,32H,3-4,15-16H2,1-2H3,(H,30,31)(H4,27,28,29)
AuxInfo	1/1/N:21,22,23,24,1,2,5,6,3,4,7,8,9,10,25,26,13,14,17,18,11,12,15,16,19,20,28,29,32,30,27,31,33,34,35/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(21,22)(23,24)(27,28)(33,34)/F:m/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(21,22)(23,24)(33,34)/CRV:35.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;d7;s8;s3;s4;d5;d6;d11s13;s12s14;s7d8;s9d10;s11d12;;s13;s14;;s23;s23;s24;s15d16;w20;s20;s17s19;s18;s20s25;;;s26s31d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;s29;s30;s31;s32;/rC:;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;5.2158,-1.0053,0;1.0789,4.1277,0;.2154,2.6228,0;.207,4.6279,0;-.6565,3.1231,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0786,3.1276,0;-.6651,4.1282,0;2.6012,.5067,0;-1.3343,11.5014,0;.8676,-2.5033,0;4.3412,-2.5068,0;-2.1937,8.9991,0;-2.191,7.9991,0;-2.1963,9.9991,0;-2.1883,6.9991,0;2.6038,-1.5046,0;-.4669,11.0037,0;-1.337,12.5014,0;2.5965,2.2567,0;-2.183,4.9991,0;-2.199,10.9991,0;-3.1856,5.9965,0;-1.1856,6.0018,0;-2.1856,5.9991,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;5.6486,-1.2558,0;1.5116,4.3782,0;.2175,2.1228,0;.2072,5.1279,0;-1.0881,2.8706,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;-1.6937,9.0005,0;-2.6936,8.9978,0;-2.691,7.9978,0;-1.691,8.0005,0;-1.6963,10.0005,0;-2.6963,9.9978,0;-2.6883,6.9978,0;-1.6883,7.0005,0;-.4656,10.5037,0;-.9046,12.7526,0;-1.7707,12.7503,0;3.0289,2.5078,0;-2.6153,4.748,0;-2.6327,11.248,0;
Duplicates	CHEMBL104258_s0_p0;CHEMBL3273972_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104258_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104258_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104258_s0_p0.sdf