CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110911_s0_p0 (11812)

Formula C₁₈H₂₅N₅O₄S

MW 407.49

InChIKey ACFLRNBBUOQPOR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.48

logP 1.5667

PSA 116.27

MR 113.35

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.56729

PM7_Total_Energy_ev -4835.8362

PM7_Electronic_Energy_ev -38626.33743

PM7_Dipole_Debye 8.28998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.715

PM7_LUMO_Energy_ev -0.318

PM7_COSMO_Area_square_ang 415.68

PM7_COSMO_Volue_cubic_ang 475.54

PM7_Electron_Affinity_ev 0.318

PM7_Ionization_Energy_ev 8.715

PM7_Energy_Gap_ev 8.397

PM7_Global_Hardness_ev 4.1985

PM7_Global_Softness_ev 0.23818030248898417

PM7_Chemical_Potential_ev -4.5165

PM7_Electronigativity_ev 4.5165

PM7_Back_Donation_Energy_ev -1.049625

PM7_Electrophilicity_ev 2.429292872454448

OPENEYE_Name ~{N}-[4-[(2~{R})-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]methanesulfonamide

SMILES c1cc(ccc1NS(=O)(=O)C)OCC(CN2CCN(CC2)c3ncccn3)O

Canonical_SMILES O[C@H](CN1CCN(CC1)c1ncccn1)COc1ccc(cc1)NS(=O)(=O)C

InChI 1/C18H25N5O4S/c1-28(25,26)21-15-3-5-17(6-4-15)27-14-16(24)13-22-9-11-23(12-10-22)18-19-7-2-8-20-18/h2-8,16,21,24H,9-14H2,1H3

InChI_3D 1S/C18H25N5O4S/c1-28(25,26)21-15-3-5-17(6-4-15)27-14-16(24)13-22-9-11-23(12-10-22)18-19-7-2-8-20-18/h2-8,16,21,24H,9-14H2,1H3/t16-/m1/s1

AuxInfo 1/0/N:15,5,1,2,3,4,6,7,13,14,11,12,16,17,8,18,9,10,19,20,23,22,21,26,24,25,27,28/E:(3,4)(5,6)(7,8)(9,10)(11,12)(19,20)(25,26)/CRV:28.6/rA:53cCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;;;;s11;s12;;;;s16s17;s6d10;d7s10;s10s11s12;s13s14s16;s8;;;s18;s9s17;s15s23d24d25;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s23;s26;/rC:6.9557,7.008,0;8.6907,7.003,0;6.9528,6.0028,0;8.6878,5.9978,0;;0,1.0051,0;.8674,-.4976,0;7.8246,7.503,0;7.8188,5.4926,0;1.7348,1.0051,0;2.6024,2.5026,0;3.4654,.9977,0;3.4743,3.0026,0;4.3373,1.4977,0;9.5624,9.498,0;5.2135,3.0002,0;6.9484,3.9951,0;6.081,3.4976,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;4.346,2.5027,0;7.8275,8.503,0;8.1975,9.868,0;9.1925,8.1331,0;6.5785,2.6302,0;7.8159,4.4926,0;8.695,9.0005,0;6.5238,7.2599,0;9.124,7.2524,0;6.5183,5.7554,0;9.1208,5.7479,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;2.1099,2.4163,0;2.4323,2.9728,0;3.7854,.6135,0;3.1422,.6162,0;3.1533,3.386,0;3.7953,3.386,0;4.8303,1.5812,0;4.5061,1.0271,0;9.8112,9.0643,0;9.3137,9.9317,0;9.9962,9.7468,0;4.9648,3.4339,0;5.4623,2.5664,0;7.1972,3.5614,0;6.6997,4.4289,0;5.8322,3.9314,0;7.3952,8.7543,0;6.3272,2.1979,0;

Duplicates CHEMBL110911_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110911_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110911_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110911_s0_p0.sdf

Formula	C₁₈H₂₅N₅O₄S
MW	407.49
InChIKey	ACFLRNBBUOQPOR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.48
logP	1.5667
PSA	116.27
MR	113.35
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.56729
PM7_Total_Energy_ev	-4835.8362
PM7_Electronic_Energy_ev	-38626.33743
PM7_Dipole_Debye	8.28998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.715
PM7_LUMO_Energy_ev	-0.318
PM7_COSMO_Area_square_ang	415.68
PM7_COSMO_Volue_cubic_ang	475.54
PM7_Electron_Affinity_ev	0.318
PM7_Ionization_Energy_ev	8.715
PM7_Energy_Gap_ev	8.397
PM7_Global_Hardness_ev	4.1985
PM7_Global_Softness_ev	0.23818030248898417
PM7_Chemical_Potential_ev	-4.5165
PM7_Electronigativity_ev	4.5165
PM7_Back_Donation_Energy_ev	-1.049625
PM7_Electrophilicity_ev	2.429292872454448
OPENEYE_Name	~{N}-[4-[(2~{R})-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]methanesulfonamide
SMILES	c1cc(ccc1NS(=O)(=O)C)OCC(CN2CCN(CC2)c3ncccn3)O
Canonical_SMILES	O[C@H](CN1CCN(CC1)c1ncccn1)COc1ccc(cc1)NS(=O)(=O)C
InChI	1/C18H25N5O4S/c1-28(25,26)21-15-3-5-17(6-4-15)27-14-16(24)13-22-9-11-23(12-10-22)18-19-7-2-8-20-18/h2-8,16,21,24H,9-14H2,1H3
InChI_3D	1S/C18H25N5O4S/c1-28(25,26)21-15-3-5-17(6-4-15)27-14-16(24)13-22-9-11-23(12-10-22)18-19-7-2-8-20-18/h2-8,16,21,24H,9-14H2,1H3/t16-/m1/s1
AuxInfo	1/0/N:15,5,1,2,3,4,6,7,13,14,11,12,16,17,8,18,9,10,19,20,23,22,21,26,24,25,27,28/E:(3,4)(5,6)(7,8)(9,10)(11,12)(19,20)(25,26)/CRV:28.6/rA:53cCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;;;;s11;s12;;;;s16s17;s6d10;d7s10;s10s11s12;s13s14s16;s8;;;s18;s9s17;s15s23d24d25;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s23;s26;/rC:6.9557,7.008,0;8.6907,7.003,0;6.9528,6.0028,0;8.6878,5.9978,0;;0,1.0051,0;.8674,-.4976,0;7.8246,7.503,0;7.8188,5.4926,0;1.7348,1.0051,0;2.6024,2.5026,0;3.4654,.9977,0;3.4743,3.0026,0;4.3373,1.4977,0;9.5624,9.498,0;5.2135,3.0002,0;6.9484,3.9951,0;6.081,3.4976,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;4.346,2.5027,0;7.8275,8.503,0;8.1975,9.868,0;9.1925,8.1331,0;6.5785,2.6302,0;7.8159,4.4926,0;8.695,9.0005,0;6.5238,7.2599,0;9.124,7.2524,0;6.5183,5.7554,0;9.1208,5.7479,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;2.1099,2.4163,0;2.4323,2.9728,0;3.7854,.6135,0;3.1422,.6162,0;3.1533,3.386,0;3.7953,3.386,0;4.8303,1.5812,0;4.5061,1.0271,0;9.8112,9.0643,0;9.3137,9.9317,0;9.9962,9.7468,0;4.9648,3.4339,0;5.4623,2.5664,0;7.1972,3.5614,0;6.6997,4.4289,0;5.8322,3.9314,0;7.3952,8.7543,0;6.3272,2.1979,0;
Duplicates	CHEMBL110911_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110911_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110911_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110911_s0_p0.sdf