CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108966 (9597)

Formula C₂₂H₂₂N₄O₃S

MW 422.5

InChIKey RDWKCNLSNDYNMR-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 3

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 2.96

logP 5.9137

PSA 101.59

MR 120.963

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.23996

PM7_Total_Energy_ev -4804.50571

PM7_Electronic_Energy_ev -40930.23782

PM7_Dipole_Debye 2.36904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.297

PM7_LUMO_Energy_ev -1.902

PM7_COSMO_Area_square_ang 417.29

PM7_COSMO_Volue_cubic_ang 479.28

PM7_Electron_Affinity_ev 1.902

PM7_Ionization_Energy_ev 8.297

PM7_Energy_Gap_ev 6.395

PM7_Global_Hardness_ev 3.1975

PM7_Global_Softness_ev 0.3127443315089914

PM7_Chemical_Potential_ev -5.0995

PM7_Electronigativity_ev 5.0995

PM7_Back_Donation_Energy_ev -0.799375

PM7_Electrophilicity_ev 4.066442572322127

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

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

Canonical_SMILES CCCS(=O)(=O)Nc1ccc(c(c1)OC)Nc1c2ccccc2nc2c1cccn2

InChI 1/C22H22N4O3S/c1-3-13-30(27,28)26-15-10-11-19(20(14-15)29-2)24-21-16-7-4-5-9-18(16)25-22-17(21)8-6-12-23-22/h4-12,14,26H,3,13H2,1-2H3,(H,23,24,25)/f/h24H

InChI_3D 1S/C22H22N4O3S/c1-3-13-30(27,28)26-15-10-11-19(20(14-15)29-2)24-21-16-7-4-5-9-18(16)25-22-17(21)8-6-12-23-22/h4-12,14,26H,3,13H2,1-2H3,(H,23,24,25)

AuxInfo 1/1/N:19,20,21,1,2,3,4,5,6,7,8,10,22,9,14,11,12,13,15,17,16,18,23,25,24,26,27,28,29,30/E:(27,28)/F:m/E:m/CRV:30.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;d7;;s3;d4;s5;d6s11;s7d9;s8;s11d12;s9d15;s12;;;s19;s21;d10s18;s13d18;s15s16;s14;;;s17s20;s22s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s25;s26;/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;-7.4304,8.9792,0;-2.4044,4.1397,0;-7.4233,7.9792,0;-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;-6.9304,8.9827,0;-7.9303,8.9756,0;-7.4339,9.4792,0;-2.652,3.7053,0;-2.1569,4.5741,0;-1.97,3.8922,0;-7.9233,7.9757,0;-6.9233,7.9827,0;-7.9162,6.9757,0;-6.9162,6.9828,0;-2.1865,2.505,0;-7.8333,4.7262,0;

Duplicates CHEMBL108966;CHEMBL3251509_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108966.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108966.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108966.sdf

Formula	C₂₂H₂₂N₄O₃S
MW	422.5
InChIKey	RDWKCNLSNDYNMR-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	3
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	2.96
logP	5.9137
PSA	101.59
MR	120.963
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.23996
PM7_Total_Energy_ev	-4804.50571
PM7_Electronic_Energy_ev	-40930.23782
PM7_Dipole_Debye	2.36904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.297
PM7_LUMO_Energy_ev	-1.902
PM7_COSMO_Area_square_ang	417.29
PM7_COSMO_Volue_cubic_ang	479.28
PM7_Electron_Affinity_ev	1.902
PM7_Ionization_Energy_ev	8.297
PM7_Energy_Gap_ev	6.395
PM7_Global_Hardness_ev	3.1975
PM7_Global_Softness_ev	0.3127443315089914
PM7_Chemical_Potential_ev	-5.0995
PM7_Electronigativity_ev	5.0995
PM7_Back_Donation_Energy_ev	-0.799375
PM7_Electrophilicity_ev	4.066442572322127
OPENEYE_Name	~{N}-[4-(benzo[b][1,8]naphthyridin-5-ylamino)-3-methoxy-phenyl]propane-1-sulfonamide
SMILES	c1ccc2c(c1)c(c3cccnc3n2)Nc4ccc(cc4OC)NS(=O)(=O)CCC
Canonical_SMILES	CCCS(=O)(=O)Nc1ccc(c(c1)OC)Nc1c2ccccc2nc2c1cccn2
InChI	1/C22H22N4O3S/c1-3-13-30(27,28)26-15-10-11-19(20(14-15)29-2)24-21-16-7-4-5-9-18(16)25-22-17(21)8-6-12-23-22/h4-12,14,26H,3,13H2,1-2H3,(H,23,24,25)/f/h24H
InChI_3D	1S/C22H22N4O3S/c1-3-13-30(27,28)26-15-10-11-19(20(14-15)29-2)24-21-16-7-4-5-9-18(16)25-22-17(21)8-6-12-23-22/h4-12,14,26H,3,13H2,1-2H3,(H,23,24,25)
AuxInfo	1/1/N:19,20,21,1,2,3,4,5,6,7,8,10,22,9,14,11,12,13,15,17,16,18,23,25,24,26,27,28,29,30/E:(27,28)/F:m/E:m/CRV:30.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;d7;;s3;d4;s5;d6s11;s7d9;s8;s11d12;s9d15;s12;;;s19;s21;d10s18;s13d18;s15s16;s14;;;s17s20;s22s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s25;s26;/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;-7.4304,8.9792,0;-2.4044,4.1397,0;-7.4233,7.9792,0;-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;-6.9304,8.9827,0;-7.9303,8.9756,0;-7.4339,9.4792,0;-2.652,3.7053,0;-2.1569,4.5741,0;-1.97,3.8922,0;-7.9233,7.9757,0;-6.9233,7.9827,0;-7.9162,6.9757,0;-6.9162,6.9828,0;-2.1865,2.505,0;-7.8333,4.7262,0;
Duplicates	CHEMBL108966;CHEMBL3251509_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108966.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108966.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108966.sdf