CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104467 (4642)

Formula C₁₇H₂₃N₅O₃S

MW 377.46

InChIKey ALNJIRVGTQKZMG-CMJYGJQNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 4.8442

PSA 141.6

MR 100.194

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.72839

PM7_Total_Energy_ev -4392.44664

PM7_Electronic_Energy_ev -34158.20145

PM7_Dipole_Debye 5.65362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.039

PM7_LUMO_Energy_ev -0.751

PM7_COSMO_Area_square_ang 387.34

PM7_COSMO_Volue_cubic_ang 432.16

PM7_Electron_Affinity_ev 0.751

PM7_Ionization_Energy_ev 9.039

PM7_Energy_Gap_ev 8.288

PM7_Global_Hardness_ev 4.144

PM7_Global_Softness_ev 0.2413127413127413

PM7_Chemical_Potential_ev -4.895

PM7_Electronigativity_ev 4.895

PM7_Back_Donation_Energy_ev -1.036

PM7_Electrophilicity_ev 2.8910503137065637

OPENEYE_Name 4-[[4-amino-6-(cyclohexylmethoxy)pyrimidin-2-yl]amino]benzenesulfonamide

SMILES c1cc(ccc1Nc2nc(cc(n2)OCC3CCCCC3)N)S(=O)(=O)N

Canonical_SMILES Nc1cc(OCC2CCCCC2)nc(n1)Nc1ccc(cc1)S(=O)(=O)N

InChI 1/C17H23N5O3S/c18-15-10-16(25-11-12-4-2-1-3-5-12)22-17(21-15)20-13-6-8-14(9-7-13)26(19,23)24/h6-10,12H,1-5,11H2,(H2,19,23,24)(H3,18,20,21,22)/f/h20H,18-19H2

InChI_3D 1S/C17H23N5O3S/c18-15-10-16(25-11-12-4-2-1-3-5-12)22-17(21-15)20-13-6-8-14(9-7-13)26(19,23)24/h6-10,12H,1-5,11H2,(H2,19,23,24)(H3,18,20,21,22)

AuxInfo 1/1/N:11,12,13,14,15,1,2,3,4,5,17,16,6,7,8,9,10,20,21,22,18,19,23,24,25,26/E:(2,3)(4,5)(6,7)(8,9)(23,24)/F:m/E:m/CRV:26.6/rA:49nCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;;;s11;s11;s12;s13;s14s15;s16;s8d10;d9s10;s8;;s6s10;;;s9s17;s7s21d23d24;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s20;s20;s21;s21;s22;/rC:4.3329,1.5001,0;3.4611,.0001,0;5.202,.995,0;4.3301,-.505,0;;3.4668,1.0001,0;5.205,-.0101,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.9328,-4.7631,0;2.9478,-4.5904,0;4.5794,-4.0002,0;2.6059,-3.6451,0;4.2374,-3.0549,0;3.249,-2.8726,0;1.7334,-1.9976,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;6.9341,-1.0151,0;2.6023,1.5026,0;6.5721,.3519,0;5.5671,-1.3772,0;.8674,-1.4976,0;6.0696,-.5126,0;4.3336,2.0001,0;3.027,-.248,0;5.635,1.245,0;4.3272,-1.005,0;-.4327,-.2506,0;4.3651,-5.0144,0;3.7614,-5.2328,0;2.9478,-5.0904,0;2.4554,-4.6767,0;5.0131,-3.7515,0;4.8993,-4.3845,0;2.1729,-3.8951,0;2.2838,-3.2627,0;4.2404,-2.5549,0;4.7302,-2.97,0;3.4218,-2.4034,0;1.4834,-2.4306,0;1.9834,-1.5646,0;-.8689,2.0026,0;-1.2998,1.2513,0;7.3679,-.7664,0;6.9327,-1.5151,0;2.6037,2.0026,0;

Duplicates CHEMBL104467

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104467.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104467.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104467.sdf

Formula	C₁₇H₂₃N₅O₃S
MW	377.46
InChIKey	ALNJIRVGTQKZMG-CMJYGJQNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	4.8442
PSA	141.6
MR	100.194
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.72839
PM7_Total_Energy_ev	-4392.44664
PM7_Electronic_Energy_ev	-34158.20145
PM7_Dipole_Debye	5.65362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.039
PM7_LUMO_Energy_ev	-0.751
PM7_COSMO_Area_square_ang	387.34
PM7_COSMO_Volue_cubic_ang	432.16
PM7_Electron_Affinity_ev	0.751
PM7_Ionization_Energy_ev	9.039
PM7_Energy_Gap_ev	8.288
PM7_Global_Hardness_ev	4.144
PM7_Global_Softness_ev	0.2413127413127413
PM7_Chemical_Potential_ev	-4.895
PM7_Electronigativity_ev	4.895
PM7_Back_Donation_Energy_ev	-1.036
PM7_Electrophilicity_ev	2.8910503137065637
OPENEYE_Name	4-[[4-amino-6-(cyclohexylmethoxy)pyrimidin-2-yl]amino]benzenesulfonamide
SMILES	c1cc(ccc1Nc2nc(cc(n2)OCC3CCCCC3)N)S(=O)(=O)N
Canonical_SMILES	Nc1cc(OCC2CCCCC2)nc(n1)Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C17H23N5O3S/c18-15-10-16(25-11-12-4-2-1-3-5-12)22-17(21-15)20-13-6-8-14(9-7-13)26(19,23)24/h6-10,12H,1-5,11H2,(H2,19,23,24)(H3,18,20,21,22)/f/h20H,18-19H2
InChI_3D	1S/C17H23N5O3S/c18-15-10-16(25-11-12-4-2-1-3-5-12)22-17(21-15)20-13-6-8-14(9-7-13)26(19,23)24/h6-10,12H,1-5,11H2,(H2,19,23,24)(H3,18,20,21,22)
AuxInfo	1/1/N:11,12,13,14,15,1,2,3,4,5,17,16,6,7,8,9,10,20,21,22,18,19,23,24,25,26/E:(2,3)(4,5)(6,7)(8,9)(23,24)/F:m/E:m/CRV:26.6/rA:49nCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;;;s11;s11;s12;s13;s14s15;s16;s8d10;d9s10;s8;;s6s10;;;s9s17;s7s21d23d24;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s20;s20;s21;s21;s22;/rC:4.3329,1.5001,0;3.4611,.0001,0;5.202,.995,0;4.3301,-.505,0;;3.4668,1.0001,0;5.205,-.0101,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.9328,-4.7631,0;2.9478,-4.5904,0;4.5794,-4.0002,0;2.6059,-3.6451,0;4.2374,-3.0549,0;3.249,-2.8726,0;1.7334,-1.9976,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;6.9341,-1.0151,0;2.6023,1.5026,0;6.5721,.3519,0;5.5671,-1.3772,0;.8674,-1.4976,0;6.0696,-.5126,0;4.3336,2.0001,0;3.027,-.248,0;5.635,1.245,0;4.3272,-1.005,0;-.4327,-.2506,0;4.3651,-5.0144,0;3.7614,-5.2328,0;2.9478,-5.0904,0;2.4554,-4.6767,0;5.0131,-3.7515,0;4.8993,-4.3845,0;2.1729,-3.8951,0;2.2838,-3.2627,0;4.2404,-2.5549,0;4.7302,-2.97,0;3.4218,-2.4034,0;1.4834,-2.4306,0;1.9834,-1.5646,0;-.8689,2.0026,0;-1.2998,1.2513,0;7.3679,-.7664,0;6.9327,-1.5151,0;2.6037,2.0026,0;
Duplicates	CHEMBL104467
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104467.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104467.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104467.sdf