CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106709_m2_s0_p0 (7103)

Formula C₂₅H₂₈N₄O₃S

MW 464.58

InChIKey ORMSCHYATCFWCN-OOYJWNGGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 5.8944

PSA 138.72

MR 132.259

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.30839

PM7_Total_Energy_ev -5255.04655

PM7_Electronic_Energy_ev -49708.57977

PM7_Dipole_Debye 5.38704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.386

PM7_LUMO_Energy_ev -0.364

PM7_COSMO_Area_square_ang 436.55

PM7_COSMO_Volue_cubic_ang 559.82

PM7_Electron_Affinity_ev 0.364

PM7_Ionization_Energy_ev 8.386

PM7_Energy_Gap_ev 8.022

PM7_Global_Hardness_ev 4.011

PM7_Global_Softness_ev 0.2493143854400399

PM7_Chemical_Potential_ev -4.375

PM7_Electronigativity_ev 4.375

PM7_Back_Donation_Energy_ev -1.00275

PM7_Electrophilicity_ev 2.3860165794066317

OPENEYE_Name 3-[acetonyl-[3-[4-(2-sulfamoylphenyl)phenyl]propyl]amino]benzamidine

SMILES c1ccc(c(c1)c2ccc(cc2)CCCN(c3cccc(c3)C(=N)N)CC(=O)C)S(=O)(=O)N

Canonical_SMILES CC(=O)CN(c1cccc(c1)C(=N)N)CCCc1ccc(cc1)c1ccccc1S(=O)(=O)N

InChI 1/C25H28N4O3S/c1-18(30)17-29(22-8-4-7-21(16-22)25(26)27)15-5-6-19-11-13-20(14-12-19)23-9-2-3-10-24(23)33(28,31)32/h2-4,7-14,16H,5-6,15,17H2,1H3,(H3,26,27)(H2,28,31,32)/f/h26H,27-28H2

InChI_3D 1S/C25H28N4O3S/c1-18(30)17-29(22-8-4-7-21(16-22)25(26)27)15-5-6-19-11-13-20(14-12-19)23-9-2-3-10-24(23)33(28,31)32/h2-4,7-14,16H,5-6,15,17H2,1H3,(H3,26,27)(H2,28,31,32)

AuxInfo 1/1/N:21,1,2,3,24,22,7,10,4,11,8,9,5,6,25,12,23,20,16,13,15,17,14,18,19,26,27,28,29,30,31,32,33/E:(11,12)(13,14)(26,27)(31,32)/F:m/E:(11,12)(13,14)(31,32)/CRV:33.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3;d5;s6;s3;s2;;s5d6;d4s13;s7d12;s8d9;d10s12;d11s14;s15;;s20;s16;s20;s22;s24;w19;s19;;s17s23s25;d20;;;s18s28d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s28;s28;/rC:;-.8675,.4975,0;8.4745,7.8734,0;.8675,.4975,0;2.3857,3.3733,0;3.2487,1.8681,0;7.6085,8.3734,0;3.2577,3.8733,0;4.1207,2.3682,0;8.4716,6.8682,0;-.8675,1.5027,0;6.7366,6.8733,0;2.3856,2.3732,0;.8675,1.5027,0;6.7395,7.8785,0;4.1296,3.3733,0;7.6026,6.3631,0;0,2.0104,0;5.8757,8.3823,0;9.3287,4.3579,0;9.3258,3.358,0;4.9971,3.8707,0;8.4642,4.8605,0;5.8646,4.3682,0;6.7321,4.8656,0;5.8801,9.3823,0;5.0075,7.8861,0;0,4.0104,0;7.5996,5.3631,0;10.1962,4.8554,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;8.9079,8.1227,0;1.3001,.2469,0;1.953,3.6239,0;3.2465,1.3682,0;7.61,8.8734,0;3.2577,4.3733,0;4.5523,2.1156,0;8.9046,6.6182,0;-1.3012,1.7514,0;6.3021,6.6259,0;9.8258,3.3565,0;8.8258,3.3594,0;9.3243,2.858,0;5.2459,3.437,0;4.7484,4.3045,0;8.2129,4.4282,0;8.7154,5.2928,0;5.6159,4.8019,0;6.1134,3.9344,0;6.4834,5.2994,0;6.9808,4.4319,0;5.4482,9.6342,0;5.0053,7.3861,0;4.5756,8.138,0;-.433,4.2604,0;.433,4.2604,0;

Duplicates CHEMBL106709_m2_s0_p0;CHEMBL1179966_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106709_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106709_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106709_m2_s0_p0.sdf

Formula	C₂₅H₂₈N₄O₃S
MW	464.58
InChIKey	ORMSCHYATCFWCN-OOYJWNGGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	5.8944
PSA	138.72
MR	132.259
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.30839
PM7_Total_Energy_ev	-5255.04655
PM7_Electronic_Energy_ev	-49708.57977
PM7_Dipole_Debye	5.38704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.386
PM7_LUMO_Energy_ev	-0.364
PM7_COSMO_Area_square_ang	436.55
PM7_COSMO_Volue_cubic_ang	559.82
PM7_Electron_Affinity_ev	0.364
PM7_Ionization_Energy_ev	8.386
PM7_Energy_Gap_ev	8.022
PM7_Global_Hardness_ev	4.011
PM7_Global_Softness_ev	0.2493143854400399
PM7_Chemical_Potential_ev	-4.375
PM7_Electronigativity_ev	4.375
PM7_Back_Donation_Energy_ev	-1.00275
PM7_Electrophilicity_ev	2.3860165794066317
OPENEYE_Name	3-[acetonyl-[3-[4-(2-sulfamoylphenyl)phenyl]propyl]amino]benzamidine
SMILES	c1ccc(c(c1)c2ccc(cc2)CCCN(c3cccc(c3)C(=N)N)CC(=O)C)S(=O)(=O)N
Canonical_SMILES	CC(=O)CN(c1cccc(c1)C(=N)N)CCCc1ccc(cc1)c1ccccc1S(=O)(=O)N
InChI	1/C25H28N4O3S/c1-18(30)17-29(22-8-4-7-21(16-22)25(26)27)15-5-6-19-11-13-20(14-12-19)23-9-2-3-10-24(23)33(28,31)32/h2-4,7-14,16H,5-6,15,17H2,1H3,(H3,26,27)(H2,28,31,32)/f/h26H,27-28H2
InChI_3D	1S/C25H28N4O3S/c1-18(30)17-29(22-8-4-7-21(16-22)25(26)27)15-5-6-19-11-13-20(14-12-19)23-9-2-3-10-24(23)33(28,31)32/h2-4,7-14,16H,5-6,15,17H2,1H3,(H3,26,27)(H2,28,31,32)
AuxInfo	1/1/N:21,1,2,3,24,22,7,10,4,11,8,9,5,6,25,12,23,20,16,13,15,17,14,18,19,26,27,28,29,30,31,32,33/E:(11,12)(13,14)(26,27)(31,32)/F:m/E:(11,12)(13,14)(31,32)/CRV:33.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3;d5;s6;s3;s2;;s5d6;d4s13;s7d12;s8d9;d10s12;d11s14;s15;;s20;s16;s20;s22;s24;w19;s19;;s17s23s25;d20;;;s18s28d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s28;s28;/rC:;-.8675,.4975,0;8.4745,7.8734,0;.8675,.4975,0;2.3857,3.3733,0;3.2487,1.8681,0;7.6085,8.3734,0;3.2577,3.8733,0;4.1207,2.3682,0;8.4716,6.8682,0;-.8675,1.5027,0;6.7366,6.8733,0;2.3856,2.3732,0;.8675,1.5027,0;6.7395,7.8785,0;4.1296,3.3733,0;7.6026,6.3631,0;0,2.0104,0;5.8757,8.3823,0;9.3287,4.3579,0;9.3258,3.358,0;4.9971,3.8707,0;8.4642,4.8605,0;5.8646,4.3682,0;6.7321,4.8656,0;5.8801,9.3823,0;5.0075,7.8861,0;0,4.0104,0;7.5996,5.3631,0;10.1962,4.8554,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;8.9079,8.1227,0;1.3001,.2469,0;1.953,3.6239,0;3.2465,1.3682,0;7.61,8.8734,0;3.2577,4.3733,0;4.5523,2.1156,0;8.9046,6.6182,0;-1.3012,1.7514,0;6.3021,6.6259,0;9.8258,3.3565,0;8.8258,3.3594,0;9.3243,2.858,0;5.2459,3.437,0;4.7484,4.3045,0;8.2129,4.4282,0;8.7154,5.2928,0;5.6159,4.8019,0;6.1134,3.9344,0;6.4834,5.2994,0;6.9808,4.4319,0;5.4482,9.6342,0;5.0053,7.3861,0;4.5756,8.138,0;-.433,4.2604,0;.433,4.2604,0;
Duplicates	CHEMBL106709_m2_s0_p0;CHEMBL1179966_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106709_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106709_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106709_m2_s0_p0.sdf