CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106686 (7078)

Formula C₂₀H₁₈N₄O₃S

MW 394.45

InChIKey FZBHSGGJUMGFSU-MPIMZMORNA-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 2.16

logP 5.1335

PSA 101.59

MR 111.349

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.71347

PM7_Total_Energy_ev -4505.02411

PM7_Electronic_Energy_ev -36331.70441

PM7_Dipole_Debye 4.78322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.327

PM7_LUMO_Energy_ev -1.887

PM7_COSMO_Area_square_ang 381.53

PM7_COSMO_Volue_cubic_ang 443.72

PM7_Electron_Affinity_ev 1.887

PM7_Ionization_Energy_ev 8.327

PM7_Energy_Gap_ev 6.44

PM7_Global_Hardness_ev 3.22

PM7_Global_Softness_ev 0.3105590062111801

PM7_Chemical_Potential_ev -5.107

PM7_Electronigativity_ev 5.107

PM7_Back_Donation_Energy_ev -0.805

PM7_Electrophilicity_ev 4.049914440993788

OPENEYE_Name ~{N}-[4-(benzo[b][1,6]naphthyridin-10-ylamino)-3-methoxy-phenyl]methanesulfonamide

SMILES c1ccc2c(c1)c(c3cnccc3n2)Nc4ccc(cc4OC)NS(=O)(=O)C

Canonical_SMILES COc1cc(ccc1Nc1c2ccccc2nc2c1cncc2)NS(=O)(=O)C

InChI 1/C20H18N4O3S/c1-27-19-11-13(24-28(2,25)26)7-8-18(19)23-20-14-5-3-4-6-16(14)22-17-9-10-21-12-15(17)20/h3-12,24H,1-2H3,(H,22,23)/f/h23H

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

AuxInfo 1/1/N:19,20,1,2,3,4,5,6,7,9,8,10,15,11,12,13,14,16,18,17,21,22,23,24,25,26,27,28/E:(25,26)/F:m/E:m/CRV:28.6/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;;d3;s10;d4s11;s7s12;s5d8;s6;s11d12;s8d16;;;s9d10;s13d14;s16s17;s15;;;s18s19;s20s24d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s23;s24;/rC:-.0004,1.0081,0;;-.8743,1.5146,0;-.8736,-.5016,0;.6291,4.1405,0;-.2357,3.6382,0;-4.3479,-.4981,0;-.2382,5.6434,0;-5.2158,-.0003,0;-4.3479,1.5131,0;-1.7423,1.0075,0;-3.48,1.0053,0;-1.742,-.0006,0;-3.4787,-.0003,0;.6322,5.1405,0;-1.1061,4.141,0;-2.6146,1.512,0;-1.1117,5.1462,0;-2.6267,7.0216,0;3.8796,5.0099,0;-5.2158,1.0053,0;-2.612,-.4992,0;-2.6193,3.262,0;2.1493,6.0129,0;2.513,4.6462,0;3.5159,6.3765,0;-2.627,6.0216,0;3.0144,5.5114,0;.4328,1.2578,0;.4328,-.2504,0;-.8752,2.0146,0;-.8741,-1.0016,0;1.062,3.8904,0;-.2351,3.1382,0;-4.3481,-.9981,0;-.2365,6.1433,0;-5.6485,-.2509,0;-4.3479,2.0131,0;-2.1267,7.0215,0;-3.1267,7.0217,0;-2.6266,7.5216,0;3.6289,4.5773,0;4.1304,5.4425,0;4.3122,4.7591,0;-3.053,3.5108,0;2.1502,6.5129,0;

Duplicates CHEMBL106686

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106686.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106686.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106686.sdf

Formula	C₂₀H₁₈N₄O₃S
MW	394.45
InChIKey	FZBHSGGJUMGFSU-MPIMZMORNA-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	2.16
logP	5.1335
PSA	101.59
MR	111.349
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.71347
PM7_Total_Energy_ev	-4505.02411
PM7_Electronic_Energy_ev	-36331.70441
PM7_Dipole_Debye	4.78322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.327
PM7_LUMO_Energy_ev	-1.887
PM7_COSMO_Area_square_ang	381.53
PM7_COSMO_Volue_cubic_ang	443.72
PM7_Electron_Affinity_ev	1.887
PM7_Ionization_Energy_ev	8.327
PM7_Energy_Gap_ev	6.44
PM7_Global_Hardness_ev	3.22
PM7_Global_Softness_ev	0.3105590062111801
PM7_Chemical_Potential_ev	-5.107
PM7_Electronigativity_ev	5.107
PM7_Back_Donation_Energy_ev	-0.805
PM7_Electrophilicity_ev	4.049914440993788
OPENEYE_Name	~{N}-[4-(benzo[b][1,6]naphthyridin-10-ylamino)-3-methoxy-phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3cnccc3n2)Nc4ccc(cc4OC)NS(=O)(=O)C
Canonical_SMILES	COc1cc(ccc1Nc1c2ccccc2nc2c1cncc2)NS(=O)(=O)C
InChI	1/C20H18N4O3S/c1-27-19-11-13(24-28(2,25)26)7-8-18(19)23-20-14-5-3-4-6-16(14)22-17-9-10-21-12-15(17)20/h3-12,24H,1-2H3,(H,22,23)/f/h23H
InChI_3D	1S/C20H18N4O3S/c1-27-19-11-13(24-28(2,25)26)7-8-18(19)23-20-14-5-3-4-6-16(14)22-17-9-10-21-12-15(17)20/h3-12,24H,1-2H3,(H,22,23)
AuxInfo	1/1/N:19,20,1,2,3,4,5,6,7,9,8,10,15,11,12,13,14,16,18,17,21,22,23,24,25,26,27,28/E:(25,26)/F:m/E:m/CRV:28.6/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;;d3;s10;d4s11;s7s12;s5d8;s6;s11d12;s8d16;;;s9d10;s13d14;s16s17;s15;;;s18s19;s20s24d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s23;s24;/rC:-.0004,1.0081,0;;-.8743,1.5146,0;-.8736,-.5016,0;.6291,4.1405,0;-.2357,3.6382,0;-4.3479,-.4981,0;-.2382,5.6434,0;-5.2158,-.0003,0;-4.3479,1.5131,0;-1.7423,1.0075,0;-3.48,1.0053,0;-1.742,-.0006,0;-3.4787,-.0003,0;.6322,5.1405,0;-1.1061,4.141,0;-2.6146,1.512,0;-1.1117,5.1462,0;-2.6267,7.0216,0;3.8796,5.0099,0;-5.2158,1.0053,0;-2.612,-.4992,0;-2.6193,3.262,0;2.1493,6.0129,0;2.513,4.6462,0;3.5159,6.3765,0;-2.627,6.0216,0;3.0144,5.5114,0;.4328,1.2578,0;.4328,-.2504,0;-.8752,2.0146,0;-.8741,-1.0016,0;1.062,3.8904,0;-.2351,3.1382,0;-4.3481,-.9981,0;-.2365,6.1433,0;-5.6485,-.2509,0;-4.3479,2.0131,0;-2.1267,7.0215,0;-3.1267,7.0217,0;-2.6266,7.5216,0;3.6289,4.5773,0;4.1304,5.4425,0;4.3122,4.7591,0;-3.053,3.5108,0;2.1502,6.5129,0;
Duplicates	CHEMBL106686
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106686.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106686.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106686.sdf