CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110911_s0_p7 (11813)

Formula C₁₈H₂₆N₅O₄S

MW 408.49

InChIKey ACFLRNBBUOQPOR-UHJCQKPANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.48

logP 1.7809

PSA 117.47

MR 114.313

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.05357

PM7_Total_Energy_ev -4843.0206

PM7_Electronic_Energy_ev -40751.24353

PM7_Dipole_Debye 15.84386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.478

PM7_LUMO_Energy_ev -3.869

PM7_COSMO_Area_square_ang 407.79

PM7_COSMO_Volue_cubic_ang 481.04

PM7_Electron_Affinity_ev 3.869

PM7_Ionization_Energy_ev 11.478

PM7_Energy_Gap_ev 7.609

PM7_Global_Hardness_ev 3.8045

PM7_Global_Softness_ev 0.2628466289919832

PM7_Chemical_Potential_ev -7.6735

PM7_Electronigativity_ev 7.6735

PM7_Back_Donation_Energy_ev -0.951125

PM7_Electrophilicity_ev 7.738546753844132

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

SMILES c1cc(ccc1NS(=O)(=O)C)OCC(C[NH+]2CCN(CC2)c3ncccn3)O

Canonical_SMILES O[C@H](C[NH+]1CCN(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/p+1/fC18H26N5O4S/h22H/q+1

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/p+1/t16-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:28.6/rA:54cCCCCCCCCCCCCCCCCCCNNNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:8.5999,6.5441,0;8.3003,8.2531,0;7.6098,6.3705,0;7.3102,8.0795,0;;0,1.0051,0;.8674,-.4976,0;8.9401,7.4845,0;6.9599,7.1373,0;1.7348,1.0051,0;2.6024,2.5026,0;3.4654,.9977,0;3.4743,3.0026,0;4.3373,1.4977,0;11.3497,9.6655,0;4.9462,4.1465,0;5.632,6.0253,0;5.2891,5.0859,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;4.346,2.5027,0;10.6638,7.7867,0;11.9461,8.3832,0;10.0674,9.069,0;4.3497,5.4288,0;5.9749,6.9646,0;11.0067,8.7261,0;8.9215,6.1613,0;8.4724,8.7225,0;7.4397,5.9004,0;6.9903,8.4638,0;-.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;10.88,9.8369,0;11.8194,9.494,0;11.5211,10.1352,0;5.4158,3.9751,0;4.4765,4.318,0;5.1623,6.1967,0;6.1017,5.8538,0;5.7588,4.9144,0;10.9848,7.4034,0;3.9664,5.1078,0;4.838,2.4135,0;

Duplicates CHEMBL110911_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110911_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110911_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110911_s0_p7.sdf

Formula	C₁₈H₂₆N₅O₄S
MW	408.49
InChIKey	ACFLRNBBUOQPOR-UHJCQKPANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.48
logP	1.7809
PSA	117.47
MR	114.313
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.05357
PM7_Total_Energy_ev	-4843.0206
PM7_Electronic_Energy_ev	-40751.24353
PM7_Dipole_Debye	15.84386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.478
PM7_LUMO_Energy_ev	-3.869
PM7_COSMO_Area_square_ang	407.79
PM7_COSMO_Volue_cubic_ang	481.04
PM7_Electron_Affinity_ev	3.869
PM7_Ionization_Energy_ev	11.478
PM7_Energy_Gap_ev	7.609
PM7_Global_Hardness_ev	3.8045
PM7_Global_Softness_ev	0.2628466289919832
PM7_Chemical_Potential_ev	-7.6735
PM7_Electronigativity_ev	7.6735
PM7_Back_Donation_Energy_ev	-0.951125
PM7_Electrophilicity_ev	7.738546753844132
OPENEYE_Name	~{N}-[4-[(2~{R})-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propoxy]phenyl]methanesulfonamide
SMILES	c1cc(ccc1NS(=O)(=O)C)OCC(C[NH+]2CCN(CC2)c3ncccn3)O
Canonical_SMILES	O[C@H](C[NH+]1CCN(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/p+1/fC18H26N5O4S/h22H/q+1
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/p+1/t16-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:28.6/rA:54cCCCCCCCCCCCCCCCCCCNNNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:8.5999,6.5441,0;8.3003,8.2531,0;7.6098,6.3705,0;7.3102,8.0795,0;;0,1.0051,0;.8674,-.4976,0;8.9401,7.4845,0;6.9599,7.1373,0;1.7348,1.0051,0;2.6024,2.5026,0;3.4654,.9977,0;3.4743,3.0026,0;4.3373,1.4977,0;11.3497,9.6655,0;4.9462,4.1465,0;5.632,6.0253,0;5.2891,5.0859,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;4.346,2.5027,0;10.6638,7.7867,0;11.9461,8.3832,0;10.0674,9.069,0;4.3497,5.4288,0;5.9749,6.9646,0;11.0067,8.7261,0;8.9215,6.1613,0;8.4724,8.7225,0;7.4397,5.9004,0;6.9903,8.4638,0;-.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;10.88,9.8369,0;11.8194,9.494,0;11.5211,10.1352,0;5.4158,3.9751,0;4.4765,4.318,0;5.1623,6.1967,0;6.1017,5.8538,0;5.7588,4.9144,0;10.9848,7.4034,0;3.9664,5.1078,0;4.838,2.4135,0;
Duplicates	CHEMBL110911_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110911_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110911_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110911_s0_p7.sdf