CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108669 (9286)

Formula C₂₄H₂₅N₅O₃S

MW 463.55

InChIKey APPGZRLZMJUSSA-QXSWTRGNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 6.4764

PSA 134.59

MR 132.707

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.47826

PM7_Total_Energy_ev -5278.49222

PM7_Electronic_Energy_ev -47716.60287

PM7_Dipole_Debye 5.21197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.032

PM7_LUMO_Energy_ev -1.464

PM7_COSMO_Area_square_ang 447.91

PM7_COSMO_Volue_cubic_ang 547.57

PM7_Electron_Affinity_ev 1.464

PM7_Ionization_Energy_ev 8.032

PM7_Energy_Gap_ev 6.568

PM7_Global_Hardness_ev 3.284

PM7_Global_Softness_ev 0.30450669914738127

PM7_Chemical_Potential_ev -4.748

PM7_Electronigativity_ev 4.748

PM7_Back_Donation_Energy_ev -0.821

PM7_Electrophilicity_ev 3.4323239951278928

OPENEYE_Name 2-[[4-[(3,5-dimethylacridin-9-yl)amino]phenyl]sulfamoyl]ethylurea

SMILES c1cc2c(c(c1)C)nc3cc(ccc3c2Nc4ccc(cc4)NS(=O)(=O)CCNC(=O)N)C

Canonical_SMILES NC(=O)NCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccc(cc2nc2c1cccc2C)C

InChI 1/C24H25N5O3S/c1-15-6-11-19-21(14-15)28-22-16(2)4-3-5-20(22)23(19)27-17-7-9-18(10-8-17)29-33(31,32)13-12-26-24(25)30/h3-11,14,29H,12-13H2,1-2H3,(H,27,28)(H3,25,26,30)/f/h26-27H,25H2

InChI_3D 1S/C24H25N5O3S/c1-15-6-11-19-21(14-15)28-22-16(2)4-3-5-20(22)23(19)27-17-7-9-18(10-8-17)29-33(31,32)13-12-26-24(25)30/h3-11,14,29H,12-13H2,1-2H3,(H,27,28)(H3,25,26,30)

AuxInfo 1/1/N:21,22,1,4,2,5,6,7,8,9,3,23,24,10,13,14,17,18,12,11,15,16,19,20,26,29,27,25,28,30,31,32,33/E:(7,8)(9,10)(31,32)/F:m/E:m/CRV:33.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;d6;s7;;s2;s3;s5d10;d4;s10s12;d11s14;s6d7;s8d9;s11d12;;s13;s14;;s23;d15s16;s20;s17s19;s18;s20s23;d20;;;s24s28d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;s26;s27;s28;s29;/rC:;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;5.2154,.0028,0;1.0789,4.1277,0;.2154,2.6228,0;.207,4.6279,0;-.6565,3.1231,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;5.2158,-1.0053,0;.8679,-1.5033,0;3.4738,-1.0059,0;1.7371,-1.0057,0;1.0786,3.1276,0;-.6651,4.1282,0;2.6012,.5067,0;-1.329,9.5014,0;6.0813,-1.5062,0;.8676,-2.5033,0;-2.191,7.9991,0;-2.1883,6.9991,0;2.6038,-1.5046,0;-1.3316,10.5014,0;2.5965,2.2567,0;-2.183,4.9991,0;-2.1937,8.9991,0;-.4616,9.0037,0;-3.1856,5.9965,0;-1.1856,6.0018,0;-2.1856,5.9991,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;5.6486,.2525,0;1.5116,4.3782,0;.2175,2.1228,0;.2071,5.1279,0;-1.0881,2.8706,0;4.3417,-2.0068,0;6.3318,-1.0734,0;5.8309,-1.939,0;6.5141,-1.7566,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;-1.691,8.0005,0;-2.691,7.9978,0;-2.6883,6.9978,0;-1.6883,7.0005,0;-.8993,10.7526,0;-1.7653,10.7503,0;3.0289,2.5078,0;-2.6153,4.748,0;-2.6273,9.248,0;

Duplicates CHEMBL108669

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108669.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108669.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108669.sdf

Formula	C₂₄H₂₅N₅O₃S
MW	463.55
InChIKey	APPGZRLZMJUSSA-QXSWTRGNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	6.4764
PSA	134.59
MR	132.707
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.47826
PM7_Total_Energy_ev	-5278.49222
PM7_Electronic_Energy_ev	-47716.60287
PM7_Dipole_Debye	5.21197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.032
PM7_LUMO_Energy_ev	-1.464
PM7_COSMO_Area_square_ang	447.91
PM7_COSMO_Volue_cubic_ang	547.57
PM7_Electron_Affinity_ev	1.464
PM7_Ionization_Energy_ev	8.032
PM7_Energy_Gap_ev	6.568
PM7_Global_Hardness_ev	3.284
PM7_Global_Softness_ev	0.30450669914738127
PM7_Chemical_Potential_ev	-4.748
PM7_Electronigativity_ev	4.748
PM7_Back_Donation_Energy_ev	-0.821
PM7_Electrophilicity_ev	3.4323239951278928
OPENEYE_Name	2-[[4-[(3,5-dimethylacridin-9-yl)amino]phenyl]sulfamoyl]ethylurea
SMILES	c1cc2c(c(c1)C)nc3cc(ccc3c2Nc4ccc(cc4)NS(=O)(=O)CCNC(=O)N)C
Canonical_SMILES	NC(=O)NCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccc(cc2nc2c1cccc2C)C
InChI	1/C24H25N5O3S/c1-15-6-11-19-21(14-15)28-22-16(2)4-3-5-20(22)23(19)27-17-7-9-18(10-8-17)29-33(31,32)13-12-26-24(25)30/h3-11,14,29H,12-13H2,1-2H3,(H,27,28)(H3,25,26,30)/f/h26-27H,25H2
InChI_3D	1S/C24H25N5O3S/c1-15-6-11-19-21(14-15)28-22-16(2)4-3-5-20(22)23(19)27-17-7-9-18(10-8-17)29-33(31,32)13-12-26-24(25)30/h3-11,14,29H,12-13H2,1-2H3,(H,27,28)(H3,25,26,30)
AuxInfo	1/1/N:21,22,1,4,2,5,6,7,8,9,3,23,24,10,13,14,17,18,12,11,15,16,19,20,26,29,27,25,28,30,31,32,33/E:(7,8)(9,10)(31,32)/F:m/E:m/CRV:33.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;d6;s7;;s2;s3;s5d10;d4;s10s12;d11s14;s6d7;s8d9;s11d12;;s13;s14;;s23;d15s16;s20;s17s19;s18;s20s23;d20;;;s24s28d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;s26;s27;s28;s29;/rC:;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;5.2154,.0028,0;1.0789,4.1277,0;.2154,2.6228,0;.207,4.6279,0;-.6565,3.1231,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;5.2158,-1.0053,0;.8679,-1.5033,0;3.4738,-1.0059,0;1.7371,-1.0057,0;1.0786,3.1276,0;-.6651,4.1282,0;2.6012,.5067,0;-1.329,9.5014,0;6.0813,-1.5062,0;.8676,-2.5033,0;-2.191,7.9991,0;-2.1883,6.9991,0;2.6038,-1.5046,0;-1.3316,10.5014,0;2.5965,2.2567,0;-2.183,4.9991,0;-2.1937,8.9991,0;-.4616,9.0037,0;-3.1856,5.9965,0;-1.1856,6.0018,0;-2.1856,5.9991,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;5.6486,.2525,0;1.5116,4.3782,0;.2175,2.1228,0;.2071,5.1279,0;-1.0881,2.8706,0;4.3417,-2.0068,0;6.3318,-1.0734,0;5.8309,-1.939,0;6.5141,-1.7566,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;-1.691,8.0005,0;-2.691,7.9978,0;-2.6883,6.9978,0;-1.6883,7.0005,0;-.8993,10.7526,0;-1.7653,10.7503,0;3.0289,2.5078,0;-2.6153,4.748,0;-2.6273,9.248,0;
Duplicates	CHEMBL108669
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108669.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108669.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108669.sdf