CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106422 (6765)

Formula C₂₁H₂₀N₄O₃S

MW 408.47

InChIKey MUCUELHXSLCCLY-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

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 2.47

logP 5.5236

PSA 101.59

MR 116.156

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.15795

PM7_Total_Energy_ev -4654.56072

PM7_Electronic_Energy_ev -38658.37229

PM7_Dipole_Debye 2.40075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.299

PM7_LUMO_Energy_ev -1.909

PM7_COSMO_Area_square_ang 397.68

PM7_COSMO_Volue_cubic_ang 459.96

PM7_Electron_Affinity_ev 1.909

PM7_Ionization_Energy_ev 8.299

PM7_Energy_Gap_ev 6.39

PM7_Global_Hardness_ev 3.195

PM7_Global_Softness_ev 0.3129890453834116

PM7_Chemical_Potential_ev -5.104

PM7_Electronigativity_ev 5.104

PM7_Back_Donation_Energy_ev -0.79875

PM7_Electrophilicity_ev 4.0768100156494524

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

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

Canonical_SMILES COc1cc(ccc1Nc1c2ccccc2nc2c1cccn2)NS(=O)(=O)CC

InChI 1/C21H20N4O3S/c1-3-29(26,27)25-14-10-11-18(19(13-14)28-2)23-20-15-7-4-5-9-17(15)24-21-16(20)8-6-12-22-21/h4-13,25H,3H2,1-2H3,(H,22,23,24)/f/h23H

InChI_3D 1S/C21H20N4O3S/c1-3-29(26,27)25-14-10-11-18(19(13-14)28-2)23-20-15-7-4-5-9-17(15)24-21-16(20)8-6-12-22-21/h4-13,25H,3H2,1-2H3,(H,22,23,24)

AuxInfo 1/1/N:19,20,21,1,2,3,4,5,6,7,8,10,9,14,11,12,13,15,17,16,18,22,24,23,25,26,27,28,29/E:(26,27)/F:m/E:m/CRV:29.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;d7;;s3;d4;s5;d6s11;s7d9;s8;s11d12;s9d15;s12;;;s19;d10s18;s13d18;s15s16;s14;;;s17s20;s21s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s24;s25;/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;-7.4233,7.9792,0;-2.4044,4.1397,0;-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;-6.9233,7.9827,0;-7.9233,7.9757,0;-7.4268,8.4792,0;-2.652,3.7053,0;-2.1569,4.5741,0;-1.97,3.8922,0;-7.9162,6.9757,0;-6.9162,6.9828,0;-2.1865,2.505,0;-7.8333,4.7262,0;

Duplicates CHEMBL106422;CHEMBL3251508_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106422.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106422.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106422.sdf

Formula	C₂₁H₂₀N₄O₃S
MW	408.47
InChIKey	MUCUELHXSLCCLY-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
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	2.47
logP	5.5236
PSA	101.59
MR	116.156
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.15795
PM7_Total_Energy_ev	-4654.56072
PM7_Electronic_Energy_ev	-38658.37229
PM7_Dipole_Debye	2.40075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.299
PM7_LUMO_Energy_ev	-1.909
PM7_COSMO_Area_square_ang	397.68
PM7_COSMO_Volue_cubic_ang	459.96
PM7_Electron_Affinity_ev	1.909
PM7_Ionization_Energy_ev	8.299
PM7_Energy_Gap_ev	6.39
PM7_Global_Hardness_ev	3.195
PM7_Global_Softness_ev	0.3129890453834116
PM7_Chemical_Potential_ev	-5.104
PM7_Electronigativity_ev	5.104
PM7_Back_Donation_Energy_ev	-0.79875
PM7_Electrophilicity_ev	4.0768100156494524
OPENEYE_Name	~{N}-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxy-phenyl]ethanesulfonamide
SMILES	c1ccc2c(c1)c(c3cccnc3n2)Nc4ccc(cc4OC)NS(=O)(=O)CC
Canonical_SMILES	COc1cc(ccc1Nc1c2ccccc2nc2c1cccn2)NS(=O)(=O)CC
InChI	1/C21H20N4O3S/c1-3-29(26,27)25-14-10-11-18(19(13-14)28-2)23-20-15-7-4-5-9-17(15)24-21-16(20)8-6-12-22-21/h4-13,25H,3H2,1-2H3,(H,22,23,24)/f/h23H
InChI_3D	1S/C21H20N4O3S/c1-3-29(26,27)25-14-10-11-18(19(13-14)28-2)23-20-15-7-4-5-9-17(15)24-21-16(20)8-6-12-22-21/h4-13,25H,3H2,1-2H3,(H,22,23,24)
AuxInfo	1/1/N:19,20,21,1,2,3,4,5,6,7,8,10,9,14,11,12,13,15,17,16,18,22,24,23,25,26,27,28,29/E:(26,27)/F:m/E:m/CRV:29.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;d7;;s3;d4;s5;d6s11;s7d9;s8;s11d12;s9d15;s12;;;s19;d10s18;s13d18;s15s16;s14;;;s17s20;s21s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s24;s25;/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;-7.4233,7.9792,0;-2.4044,4.1397,0;-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;-6.9233,7.9827,0;-7.9233,7.9757,0;-7.4268,8.4792,0;-2.652,3.7053,0;-2.1569,4.5741,0;-1.97,3.8922,0;-7.9162,6.9757,0;-6.9162,6.9828,0;-2.1865,2.505,0;-7.8333,4.7262,0;
Duplicates	CHEMBL106422;CHEMBL3251508_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106422.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106422.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106422.sdf