CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109019 (9666)

Formula C₁₉H₁₆N₄O₂S

MW 364.42

InChIKey DDDULILOQWIBCV-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 2.4

logP 5.1249

PSA 92.36

MR 104.857

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.18042

PM7_Total_Energy_ev -4060.15182

PM7_Electronic_Energy_ev -31184.63478

PM7_Dipole_Debye 4.63747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.281

PM7_LUMO_Energy_ev -1.888

PM7_COSMO_Area_square_ang 355.95

PM7_COSMO_Volue_cubic_ang 403.81

PM7_Electron_Affinity_ev 1.888

PM7_Ionization_Energy_ev 8.281

PM7_Energy_Gap_ev 6.393

PM7_Global_Hardness_ev 3.1965

PM7_Global_Softness_ev 0.3128421711246676

PM7_Chemical_Potential_ev -5.0845

PM7_Electronigativity_ev 5.0845

PM7_Back_Donation_Energy_ev -0.799125

PM7_Electrophilicity_ev 4.043819842014703

OPENEYE_Name ~{N}-[4-(benzo[b][1,5]naphthyridin-10-ylamino)phenyl]methanesulfonamide

SMILES c1ccc2c(c1)c(c3c(n2)cccn3)Nc4ccc(cc4)NS(=O)(=O)C

Canonical_SMILES CS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1nccc2

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

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

AuxInfo 1/1/N:19,1,2,3,4,5,6,7,8,9,10,11,16,17,12,13,14,18,15,20,22,21,23,24,25,26/E:(8,9)(10,11)(24,25)/F:m/E:m/CRV:26.6/rA:42nCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;d7;s8;s3;d4;d5s12;s6;s14;s7d8;s9d10;s12d15;;d11s15;s13d14;s16s18;s17;;;s19s23d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s22;s23;/rC:-.0004,1.0081,0;;-5.2158,-.0003,0;-.8743,1.5146,0;-.8736,-.5016,0;-4.3479,-.4981,0;-4.9984,2.8781,0;-4.1349,4.383,0;-5.8703,3.3784,0;-5.0068,4.8832,0;-5.2158,1.0053,0;-1.7423,1.0075,0;-1.742,-.0006,0;-3.4787,-.0003,0;-3.48,1.0053,0;-4.1351,3.3829,0;-5.8789,4.3835,0;-2.6146,1.512,0;-9.1261,4.2498,0;-4.3479,1.5131,0;-2.612,-.4992,0;-2.6173,2.512,0;-7.3968,5.2544,0;-7.7591,3.8874,0;-8.7638,5.6168,0;-8.2614,4.7521,0;.4328,1.2578,0;.4328,-.2504,0;-5.6485,-.2509,0;-.8752,2.0146,0;-.8741,-1.0016,0;-4.3481,-.9981,0;-4.9963,2.3781,0;-3.7022,4.6335,0;-6.3019,3.126,0;-5.0066,5.3832,0;-5.6495,1.254,0;-9.3773,4.6822,0;-8.875,3.8175,0;-9.5585,3.9987,0;-2.1849,2.7632,0;-7.3981,5.7544,0;

Duplicates CHEMBL109019

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109019.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109019.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109019.sdf

Formula	C₁₉H₁₆N₄O₂S
MW	364.42
InChIKey	DDDULILOQWIBCV-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	2.4
logP	5.1249
PSA	92.36
MR	104.857
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.18042
PM7_Total_Energy_ev	-4060.15182
PM7_Electronic_Energy_ev	-31184.63478
PM7_Dipole_Debye	4.63747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.281
PM7_LUMO_Energy_ev	-1.888
PM7_COSMO_Area_square_ang	355.95
PM7_COSMO_Volue_cubic_ang	403.81
PM7_Electron_Affinity_ev	1.888
PM7_Ionization_Energy_ev	8.281
PM7_Energy_Gap_ev	6.393
PM7_Global_Hardness_ev	3.1965
PM7_Global_Softness_ev	0.3128421711246676
PM7_Chemical_Potential_ev	-5.0845
PM7_Electronigativity_ev	5.0845
PM7_Back_Donation_Energy_ev	-0.799125
PM7_Electrophilicity_ev	4.043819842014703
OPENEYE_Name	~{N}-[4-(benzo[b][1,5]naphthyridin-10-ylamino)phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3c(n2)cccn3)Nc4ccc(cc4)NS(=O)(=O)C
Canonical_SMILES	CS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1nccc2
InChI	1/C19H16N4O2S/c1-26(24,25)23-14-10-8-13(9-11-14)21-18-15-5-2-3-6-16(15)22-17-7-4-12-20-19(17)18/h2-12,23H,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C19H16N4O2S/c1-26(24,25)23-14-10-8-13(9-11-14)21-18-15-5-2-3-6-16(15)22-17-7-4-12-20-19(17)18/h2-12,23H,1H3,(H,21,22)
AuxInfo	1/1/N:19,1,2,3,4,5,6,7,8,9,10,11,16,17,12,13,14,18,15,20,22,21,23,24,25,26/E:(8,9)(10,11)(24,25)/F:m/E:m/CRV:26.6/rA:42nCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;d7;s8;s3;d4;d5s12;s6;s14;s7d8;s9d10;s12d15;;d11s15;s13d14;s16s18;s17;;;s19s23d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s22;s23;/rC:-.0004,1.0081,0;;-5.2158,-.0003,0;-.8743,1.5146,0;-.8736,-.5016,0;-4.3479,-.4981,0;-4.9984,2.8781,0;-4.1349,4.383,0;-5.8703,3.3784,0;-5.0068,4.8832,0;-5.2158,1.0053,0;-1.7423,1.0075,0;-1.742,-.0006,0;-3.4787,-.0003,0;-3.48,1.0053,0;-4.1351,3.3829,0;-5.8789,4.3835,0;-2.6146,1.512,0;-9.1261,4.2498,0;-4.3479,1.5131,0;-2.612,-.4992,0;-2.6173,2.512,0;-7.3968,5.2544,0;-7.7591,3.8874,0;-8.7638,5.6168,0;-8.2614,4.7521,0;.4328,1.2578,0;.4328,-.2504,0;-5.6485,-.2509,0;-.8752,2.0146,0;-.8741,-1.0016,0;-4.3481,-.9981,0;-4.9963,2.3781,0;-3.7022,4.6335,0;-6.3019,3.126,0;-5.0066,5.3832,0;-5.6495,1.254,0;-9.3773,4.6822,0;-8.875,3.8175,0;-9.5585,3.9987,0;-2.1849,2.7632,0;-7.3981,5.7544,0;
Duplicates	CHEMBL109019
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109019.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109019.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109019.sdf