CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106431 (6778)

Formula C₁₉H₁₆N₄O₂S

MW 364.42

InChIKey HAIUNJIJWSPHIP-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 5.1249

PSA 92.36

MR 104.857

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.38987

PM7_Total_Energy_ev -4059.84476

PM7_Electronic_Energy_ev -31347.78764

PM7_Dipole_Debye 7.94601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.521

PM7_LUMO_Energy_ev -1.965

PM7_COSMO_Area_square_ang 354.27

PM7_COSMO_Volue_cubic_ang 406

PM7_Electron_Affinity_ev 1.965

PM7_Ionization_Energy_ev 8.521

PM7_Energy_Gap_ev 6.556

PM7_Global_Hardness_ev 3.278

PM7_Global_Softness_ev 0.3050640634533252

PM7_Chemical_Potential_ev -5.243

PM7_Electronigativity_ev 5.243

PM7_Back_Donation_Energy_ev -0.8195

PM7_Electrophilicity_ev 4.192960494203783

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

SMILES c1ccc2c(c1)c(c3cccnc3n2)Nc4ccc(cc4)NS(=O)(=O)C

Canonical_SMILES CS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccn2

InChI 1/C19H16N4O2S/c1-26(24,25)23-14-10-8-13(9-11-14)21-18-15-5-2-3-7-17(15)22-19-16(18)6-4-12-20-19/h2-12,23H,1H3,(H,20,21,22)/f/h21H

InChI_3D 1S/C19H16N4O2S/c1-26(24,25)23-14-10-8-13(9-11-14)21-18-15-5-2-3-7-17(15)22-19-16(18)6-4-12-20-19/h2-12,23H,1H3,(H,20,21,22)

AuxInfo 1/1/N:19,1,2,3,4,5,6,7,8,9,10,11,15,16,12,13,14,17,18,20,22,21,23,24,25,26/E:(8,9)(10,11)(24,25)/F:m/E:m/CRV:26.6/rA:42nCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;d7;s8;s3;d4;s5;d6s12;s7d8;s9d10;s12d13;s13;;d11s18;s14d18;s15s17;s16;;;s19s23d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s22;s23;/rC:;.0004,-1.0081,0;-5.2154,-.0028,0;-.8739,.5065,0;-4.3475,.505,0;-.8732,-1.5097,0;-5,2.62,0;-4.1365,4.1249,0;-5.8719,3.1203,0;-5.0084,4.6251,0;-5.2154,-1.0084,0;-1.7419,-.0006,0;-3.4796,-.0028,0;-1.7416,-1.0087,0;-4.1368,3.1248,0;-5.8805,4.1254,0;-2.6142,.5039,0;-3.4783,-1.0084,0;-9.1277,3.9917,0;-4.3475,-1.5062,0;-2.6116,-1.5073,0;-2.6189,2.2539,0;-7.3984,4.9963,0;-8.7654,5.3587,0;-7.7607,3.6293,0;-8.2631,4.494,0;.4332,.2497,0;.4332,-1.2585,0;-5.6491,.2459,0;-.8748,1.0065,0;-4.3475,1.005,0;-.8737,-2.0097,0;-4.9979,2.12,0;-3.7038,4.3754,0;-6.3035,2.8679,0;-5.0082,5.1251,0;-5.6481,-1.259,0;-8.8766,3.5594,0;-9.3789,4.4241,0;-9.5601,3.7406,0;-2.1865,2.505,0;-7.3997,5.4963,0;

Duplicates CHEMBL106431

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106431.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106431.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106431.sdf

Formula	C₁₉H₁₆N₄O₂S
MW	364.42
InChIKey	HAIUNJIJWSPHIP-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	5.1249
PSA	92.36
MR	104.857
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.38987
PM7_Total_Energy_ev	-4059.84476
PM7_Electronic_Energy_ev	-31347.78764
PM7_Dipole_Debye	7.94601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.521
PM7_LUMO_Energy_ev	-1.965
PM7_COSMO_Area_square_ang	354.27
PM7_COSMO_Volue_cubic_ang	406
PM7_Electron_Affinity_ev	1.965
PM7_Ionization_Energy_ev	8.521
PM7_Energy_Gap_ev	6.556
PM7_Global_Hardness_ev	3.278
PM7_Global_Softness_ev	0.3050640634533252
PM7_Chemical_Potential_ev	-5.243
PM7_Electronigativity_ev	5.243
PM7_Back_Donation_Energy_ev	-0.8195
PM7_Electrophilicity_ev	4.192960494203783
OPENEYE_Name	~{N}-[4-(benzo[b][1,8]naphthyridin-5-ylamino)phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3cccnc3n2)Nc4ccc(cc4)NS(=O)(=O)C
Canonical_SMILES	CS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccn2
InChI	1/C19H16N4O2S/c1-26(24,25)23-14-10-8-13(9-11-14)21-18-15-5-2-3-7-17(15)22-19-16(18)6-4-12-20-19/h2-12,23H,1H3,(H,20,21,22)/f/h21H
InChI_3D	1S/C19H16N4O2S/c1-26(24,25)23-14-10-8-13(9-11-14)21-18-15-5-2-3-7-17(15)22-19-16(18)6-4-12-20-19/h2-12,23H,1H3,(H,20,21,22)
AuxInfo	1/1/N:19,1,2,3,4,5,6,7,8,9,10,11,15,16,12,13,14,17,18,20,22,21,23,24,25,26/E:(8,9)(10,11)(24,25)/F:m/E:m/CRV:26.6/rA:42nCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;d7;s8;s3;d4;s5;d6s12;s7d8;s9d10;s12d13;s13;;d11s18;s14d18;s15s17;s16;;;s19s23d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s22;s23;/rC:;.0004,-1.0081,0;-5.2154,-.0028,0;-.8739,.5065,0;-4.3475,.505,0;-.8732,-1.5097,0;-5,2.62,0;-4.1365,4.1249,0;-5.8719,3.1203,0;-5.0084,4.6251,0;-5.2154,-1.0084,0;-1.7419,-.0006,0;-3.4796,-.0028,0;-1.7416,-1.0087,0;-4.1368,3.1248,0;-5.8805,4.1254,0;-2.6142,.5039,0;-3.4783,-1.0084,0;-9.1277,3.9917,0;-4.3475,-1.5062,0;-2.6116,-1.5073,0;-2.6189,2.2539,0;-7.3984,4.9963,0;-8.7654,5.3587,0;-7.7607,3.6293,0;-8.2631,4.494,0;.4332,.2497,0;.4332,-1.2585,0;-5.6491,.2459,0;-.8748,1.0065,0;-4.3475,1.005,0;-.8737,-2.0097,0;-4.9979,2.12,0;-3.7038,4.3754,0;-6.3035,2.8679,0;-5.0082,5.1251,0;-5.6481,-1.259,0;-8.8766,3.5594,0;-9.3789,4.4241,0;-9.5601,3.7406,0;-2.1865,2.505,0;-7.3997,5.4963,0;
Duplicates	CHEMBL106431
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106431.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106431.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106431.sdf