CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106029 (6320)

Formula C₂₀H₁₈N₄O₃S

MW 394.45

InChIKey ZBTMMMPMDJLYNC-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

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 2.07

logP 5.1335

PSA 101.59

MR 111.349

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.38211

PM7_Total_Energy_ev -4504.64586

PM7_Electronic_Energy_ev -36391.74031

PM7_Dipole_Debye 2.10524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.319

PM7_LUMO_Energy_ev -1.921

PM7_COSMO_Area_square_ang 381.01

PM7_COSMO_Volue_cubic_ang 440.24

PM7_Electron_Affinity_ev 1.921

PM7_Ionization_Energy_ev 8.319

PM7_Energy_Gap_ev 6.398

PM7_Global_Hardness_ev 3.199

PM7_Global_Softness_ev 0.31259768677711786

PM7_Chemical_Potential_ev -5.12

PM7_Electronigativity_ev 5.12

PM7_Back_Donation_Energy_ev -0.79975

PM7_Electrophilicity_ev 4.097280400125039

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

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

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

InChI 1/C20H18N4O3S/c1-27-18-12-13(24-28(2,25)26)9-10-17(18)22-19-14-6-3-4-8-16(14)23-20-15(19)7-5-11-21-20/h3-12,24H,1-2H3,(H,21,22,23)/f/h22H

InChI_3D 1S/C20H18N4O3S/c1-27-18-12-13(24-28(2,25)26)9-10-17(18)22-19-14-6-3-4-8-16(14)23-20-15(19)7-5-11-21-20/h3-12,24H,1-2H3,(H,21,22,23)

AuxInfo 1/1/N:19,20,1,2,3,4,5,6,7,8,10,9,14,11,12,13,15,17,16,18,21,23,22,24,25,26,27,28/E:(25,26)/F:m/E:m/CRV:28.6/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;d7;;s3;d4;s5;d6s11;s7d9;s8;s11d12;s9d15;s12;;;d10s18;s13d18;s15s16;s14;;;s17s19;s20s24d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s23;s24;/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;-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;-2.652,3.7053,0;-2.1569,4.5741,0;-1.97,3.8922,0;-6.9162,6.9828,0;-7.9162,6.9757,0;-7.4198,7.4792,0;-2.1865,2.505,0;-7.8333,4.7262,0;

Duplicates CHEMBL106029;CHEMBL3251507_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106029.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106029.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106029.sdf

Formula	C₂₀H₁₈N₄O₃S
MW	394.45
InChIKey	ZBTMMMPMDJLYNC-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
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	2.07
logP	5.1335
PSA	101.59
MR	111.349
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.38211
PM7_Total_Energy_ev	-4504.64586
PM7_Electronic_Energy_ev	-36391.74031
PM7_Dipole_Debye	2.10524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.319
PM7_LUMO_Energy_ev	-1.921
PM7_COSMO_Area_square_ang	381.01
PM7_COSMO_Volue_cubic_ang	440.24
PM7_Electron_Affinity_ev	1.921
PM7_Ionization_Energy_ev	8.319
PM7_Energy_Gap_ev	6.398
PM7_Global_Hardness_ev	3.199
PM7_Global_Softness_ev	0.31259768677711786
PM7_Chemical_Potential_ev	-5.12
PM7_Electronigativity_ev	5.12
PM7_Back_Donation_Energy_ev	-0.79975
PM7_Electrophilicity_ev	4.097280400125039
OPENEYE_Name	~{N}-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxy-phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3cccnc3n2)Nc4ccc(cc4OC)NS(=O)(=O)C
Canonical_SMILES	COc1cc(ccc1Nc1c2ccccc2nc2c1cccn2)NS(=O)(=O)C
InChI	1/C20H18N4O3S/c1-27-18-12-13(24-28(2,25)26)9-10-17(18)22-19-14-6-3-4-8-16(14)23-20-15(19)7-5-11-21-20/h3-12,24H,1-2H3,(H,21,22,23)/f/h22H
InChI_3D	1S/C20H18N4O3S/c1-27-18-12-13(24-28(2,25)26)9-10-17(18)22-19-14-6-3-4-8-16(14)23-20-15(19)7-5-11-21-20/h3-12,24H,1-2H3,(H,21,22,23)
AuxInfo	1/1/N:19,20,1,2,3,4,5,6,7,8,10,9,14,11,12,13,15,17,16,18,21,23,22,24,25,26,27,28/E:(25,26)/F:m/E:m/CRV:28.6/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;d7;;s3;d4;s5;d6s11;s7d9;s8;s11d12;s9d15;s12;;;d10s18;s13d18;s15s16;s14;;;s17s19;s20s24d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s23;s24;/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;-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;-2.652,3.7053,0;-2.1569,4.5741,0;-1.97,3.8922,0;-6.9162,6.9828,0;-7.9162,6.9757,0;-7.4198,7.4792,0;-2.1865,2.505,0;-7.8333,4.7262,0;
Duplicates	CHEMBL106029;CHEMBL3251507_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106029.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106029.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106029.sdf