CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108168 (8734)

Formula C₂₅H₂₈N₄O₃S

MW 464.58

InChIKey LKJFVFWEWADOET-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.44

logP 7.084

PSA 101.59

MR 135.384

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.75392

PM7_Total_Energy_ev -5254.42879

PM7_Electronic_Energy_ev -47077.28536

PM7_Dipole_Debye 3.13039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.283

PM7_LUMO_Energy_ev -1.861

PM7_COSMO_Area_square_ang 479.76

PM7_COSMO_Volue_cubic_ang 552.9

PM7_Electron_Affinity_ev 1.861

PM7_Ionization_Energy_ev 8.283

PM7_Energy_Gap_ev 6.422

PM7_Global_Hardness_ev 3.211

PM7_Global_Softness_ev 0.3114294612270321

PM7_Chemical_Potential_ev -5.072

PM7_Electronigativity_ev 5.072

PM7_Back_Donation_Energy_ev -0.80275

PM7_Electrophilicity_ev 4.005790096543133

OPENEYE_Name ~{N}-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxy-phenyl]hexane-1-sulfonamide

SMILES c1ccc2c(c1)c(c3cccnc3n2)Nc4ccc(cc4OC)NS(=O)(=O)CCCCCC

Canonical_SMILES CCCCCCS(=O)(=O)Nc1ccc(c(c1)OC)Nc1c2ccccc2nc2c1cccn2

InChI 1/C25H28N4O3S/c1-3-4-5-8-16-33(30,31)29-18-13-14-22(23(17-18)32-2)27-24-19-10-6-7-12-21(19)28-25-20(24)11-9-15-26-25/h6-7,9-15,17,29H,3-5,8,16H2,1-2H3,(H,26,27,28)/f/h27H

InChI_3D 1S/C25H28N4O3S/c1-3-4-5-8-16-33(30,31)29-18-13-14-22(23(17-18)32-2)27-24-19-10-6-7-12-21(19)28-25-20(24)11-9-15-26-25/h6-7,9-15,17,29H,3-5,8,16H2,1-2H3,(H,26,27,28)

AuxInfo 1/1/N:19,20,21,22,23,1,2,24,3,4,5,6,7,8,10,25,9,14,11,12,13,15,17,16,18,26,28,27,29,30,31,32,33/E:(30,31)/F:m/E:m/CRV:33.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;d7;;s3;d4;s5;d6s11;s7d9;s8;s11d12;s9d15;s12;;;s19;s21;s22;s23;s24;d10s18;s13d18;s15s16;s14;;;s17s20;s25s29d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s29;/rC:;.0004,-1.0081,0;-5.2154,-.0028,0;-.8739,.5065,0;-4.3475,.505,0;-.8732,-1.5097,0;-5.8719,3.115,0;-5.0044,2.6174,0;-5.0127,4.6225,0;-5.2154,-1.0084,0;-1.7419,-.0006,0;-3.4796,-.0028,0;-1.7416,-1.0087,0;-5.8804,4.115,0;-4.1368,3.1248,0;-2.6142,.5039,0;-4.1365,4.13,0;-3.4783,-1.0084,0;-7.4516,11.9791,0;-2.4044,4.1397,0;-7.4445,10.9791,0;-7.4374,9.9791,0;-7.4304,8.9792,0;-7.4233,7.9792,0;-7.4162,6.9792,0;-4.3475,-1.5062,0;-2.6116,-1.5073,0;-2.6189,2.2539,0;-7.4021,4.9793,0;-8.4091,5.9722,0;-6.4092,5.9863,0;-3.2733,4.6348,0;-7.4091,5.9792,0;.4332,.2497,0;.4332,-1.2585,0;-5.6491,.2459,0;-.8748,1.0065,0;-4.3475,1.005,0;-.8737,-2.0097,0;-6.3035,2.8626,0;-5.0024,2.1174,0;-5.017,5.1225,0;-5.6481,-1.259,0;-6.9516,11.9826,0;-7.9516,11.9756,0;-7.4551,12.4791,0;-2.652,3.7053,0;-2.1569,4.5741,0;-1.97,3.8922,0;-7.9445,10.9756,0;-6.9445,10.9827,0;-7.9374,9.9756,0;-6.9374,9.9827,0;-7.9303,8.9756,0;-6.9304,8.9827,0;-7.9233,7.9757,0;-6.9233,7.9827,0;-7.9162,6.9757,0;-6.9162,6.9828,0;-2.1865,2.505,0;-7.8333,4.7262,0;

Duplicates CHEMBL108168;CHEMBL3251512_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108168.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108168.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108168.sdf

Formula	C₂₅H₂₈N₄O₃S
MW	464.58
InChIKey	LKJFVFWEWADOET-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.44
logP	7.084
PSA	101.59
MR	135.384
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.75392
PM7_Total_Energy_ev	-5254.42879
PM7_Electronic_Energy_ev	-47077.28536
PM7_Dipole_Debye	3.13039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.283
PM7_LUMO_Energy_ev	-1.861
PM7_COSMO_Area_square_ang	479.76
PM7_COSMO_Volue_cubic_ang	552.9
PM7_Electron_Affinity_ev	1.861
PM7_Ionization_Energy_ev	8.283
PM7_Energy_Gap_ev	6.422
PM7_Global_Hardness_ev	3.211
PM7_Global_Softness_ev	0.3114294612270321
PM7_Chemical_Potential_ev	-5.072
PM7_Electronigativity_ev	5.072
PM7_Back_Donation_Energy_ev	-0.80275
PM7_Electrophilicity_ev	4.005790096543133
OPENEYE_Name	~{N}-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxy-phenyl]hexane-1-sulfonamide
SMILES	c1ccc2c(c1)c(c3cccnc3n2)Nc4ccc(cc4OC)NS(=O)(=O)CCCCCC
Canonical_SMILES	CCCCCCS(=O)(=O)Nc1ccc(c(c1)OC)Nc1c2ccccc2nc2c1cccn2
InChI	1/C25H28N4O3S/c1-3-4-5-8-16-33(30,31)29-18-13-14-22(23(17-18)32-2)27-24-19-10-6-7-12-21(19)28-25-20(24)11-9-15-26-25/h6-7,9-15,17,29H,3-5,8,16H2,1-2H3,(H,26,27,28)/f/h27H
InChI_3D	1S/C25H28N4O3S/c1-3-4-5-8-16-33(30,31)29-18-13-14-22(23(17-18)32-2)27-24-19-10-6-7-12-21(19)28-25-20(24)11-9-15-26-25/h6-7,9-15,17,29H,3-5,8,16H2,1-2H3,(H,26,27,28)
AuxInfo	1/1/N:19,20,21,22,23,1,2,24,3,4,5,6,7,8,10,25,9,14,11,12,13,15,17,16,18,26,28,27,29,30,31,32,33/E:(30,31)/F:m/E:m/CRV:33.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;d7;;s3;d4;s5;d6s11;s7d9;s8;s11d12;s9d15;s12;;;s19;s21;s22;s23;s24;d10s18;s13d18;s15s16;s14;;;s17s20;s25s29d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s29;/rC:;.0004,-1.0081,0;-5.2154,-.0028,0;-.8739,.5065,0;-4.3475,.505,0;-.8732,-1.5097,0;-5.8719,3.115,0;-5.0044,2.6174,0;-5.0127,4.6225,0;-5.2154,-1.0084,0;-1.7419,-.0006,0;-3.4796,-.0028,0;-1.7416,-1.0087,0;-5.8804,4.115,0;-4.1368,3.1248,0;-2.6142,.5039,0;-4.1365,4.13,0;-3.4783,-1.0084,0;-7.4516,11.9791,0;-2.4044,4.1397,0;-7.4445,10.9791,0;-7.4374,9.9791,0;-7.4304,8.9792,0;-7.4233,7.9792,0;-7.4162,6.9792,0;-4.3475,-1.5062,0;-2.6116,-1.5073,0;-2.6189,2.2539,0;-7.4021,4.9793,0;-8.4091,5.9722,0;-6.4092,5.9863,0;-3.2733,4.6348,0;-7.4091,5.9792,0;.4332,.2497,0;.4332,-1.2585,0;-5.6491,.2459,0;-.8748,1.0065,0;-4.3475,1.005,0;-.8737,-2.0097,0;-6.3035,2.8626,0;-5.0024,2.1174,0;-5.017,5.1225,0;-5.6481,-1.259,0;-6.9516,11.9826,0;-7.9516,11.9756,0;-7.4551,12.4791,0;-2.652,3.7053,0;-2.1569,4.5741,0;-1.97,3.8922,0;-7.9445,10.9756,0;-6.9445,10.9827,0;-7.9374,9.9756,0;-6.9374,9.9827,0;-7.9303,8.9756,0;-6.9304,8.9827,0;-7.9233,7.9757,0;-6.9233,7.9827,0;-7.9162,6.9757,0;-6.9162,6.9828,0;-2.1865,2.505,0;-7.8333,4.7262,0;
Duplicates	CHEMBL108168;CHEMBL3251512_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108168.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108168.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108168.sdf