CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107947 (8507)

Formula C₂₅H₂₀N₄O₂S

MW 440.52

InChIKey XYADFDBJIZKXBS-CATZCVBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 6

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 4.03

logP 6.6953

PSA 92.36

MR 129.344

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.60722

PM7_Total_Energy_ev -4850.8511

PM7_Electronic_Energy_ev -41171.90734

PM7_Dipole_Debye 4.05386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.236

PM7_LUMO_Energy_ev -1.617

PM7_COSMO_Area_square_ang 431.89

PM7_COSMO_Volue_cubic_ang 500.81

PM7_Electron_Affinity_ev 1.617

PM7_Ionization_Energy_ev 8.236

PM7_Energy_Gap_ev 6.619

PM7_Global_Hardness_ev 3.3095

PM7_Global_Softness_ev 0.3021604471974619

PM7_Chemical_Potential_ev -4.9265

PM7_Electronigativity_ev 4.9265

PM7_Back_Donation_Energy_ev -0.827375

PM7_Electrophilicity_ev 3.6667777987611423

OPENEYE_Name 1-[4-(acridin-9-ylamino)phenyl]-~{N}-(2-pyridyl)methanesulfonamide

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)CS(=O)(=O)Nc5ccccn5

Canonical_SMILES O=S(=O)(Nc1ccccn1)Cc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C25H20N4O2S/c30-32(31,29-24-11-5-6-16-26-24)17-18-12-14-19(15-13-18)27-25-20-7-1-3-9-22(20)28-23-10-4-2-8-21(23)25/h1-16H,17H2,(H,26,29)(H,27,28)/f/h27,29H

InChI_3D 1S/C25H20N4O2S/c30-32(31,29-24-11-5-6-16-26-24)17-18-12-14-19(15-13-18)27-25-20-7-1-3-9-22(20)28-23-10-4-2-8-21(23)25/h1-16H,17H2,(H,26,29)(H,27,28)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,11,12,15,9,10,13,14,16,25,19,22,17,18,20,21,24,23,26,28,27,29,30,31,32/E:(1,2)(3,4)(7,8)(9,10)(12,13)(14,15)(20,21)(22,23)(30,31)/F:m/E:m/CRV:32.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1;d2;;;s3;d4;d9;s10;s5;s6;d7;s8;s9d10;d11s17;s12s18;s13d14;s17d18;d15;s19;d16s24;s20d21;s22s23;s24;;;s25s29d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s25;s28;s29;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;11.0446,5.1647,0;11.0531,4.1647,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9845,2.6406,0;4.113,4.1409,0;10.1772,5.6623,0;10.1854,3.6572,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;9.3095,5.1548,0;6.7128,4.6479,0;9.3092,4.1497,0;2.6038,-1.5046,0;2.5965,2.2567,0;8.4421,5.6525,0;7.0752,6.0149,0;8.0798,4.2855,0;7.5775,5.1502,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;11.4762,5.4171,0;11.4879,3.9177,0;.8679,1.0079,0;4.3406,1.0094,0;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9873,2.1407,0;3.68,4.391,0;10.1751,6.1623,0;10.1897,3.1572,0;6.4616,5.0802,0;6.9639,4.2156,0;2.1628,2.5055,0;8.4408,6.1525,0;

Duplicates CHEMBL107947;CHEMBL3249634_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107947.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107947.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107947.sdf

Formula	C₂₅H₂₀N₄O₂S
MW	440.52
InChIKey	XYADFDBJIZKXBS-CATZCVBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	6
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	4.03
logP	6.6953
PSA	92.36
MR	129.344
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.60722
PM7_Total_Energy_ev	-4850.8511
PM7_Electronic_Energy_ev	-41171.90734
PM7_Dipole_Debye	4.05386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.236
PM7_LUMO_Energy_ev	-1.617
PM7_COSMO_Area_square_ang	431.89
PM7_COSMO_Volue_cubic_ang	500.81
PM7_Electron_Affinity_ev	1.617
PM7_Ionization_Energy_ev	8.236
PM7_Energy_Gap_ev	6.619
PM7_Global_Hardness_ev	3.3095
PM7_Global_Softness_ev	0.3021604471974619
PM7_Chemical_Potential_ev	-4.9265
PM7_Electronigativity_ev	4.9265
PM7_Back_Donation_Energy_ev	-0.827375
PM7_Electrophilicity_ev	3.6667777987611423
OPENEYE_Name	1-[4-(acridin-9-ylamino)phenyl]-~{N}-(2-pyridyl)methanesulfonamide
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)CS(=O)(=O)Nc5ccccn5
Canonical_SMILES	O=S(=O)(Nc1ccccn1)Cc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C25H20N4O2S/c30-32(31,29-24-11-5-6-16-26-24)17-18-12-14-19(15-13-18)27-25-20-7-1-3-9-22(20)28-23-10-4-2-8-21(23)25/h1-16H,17H2,(H,26,29)(H,27,28)/f/h27,29H
InChI_3D	1S/C25H20N4O2S/c30-32(31,29-24-11-5-6-16-26-24)17-18-12-14-19(15-13-18)27-25-20-7-1-3-9-22(20)28-23-10-4-2-8-21(23)25/h1-16H,17H2,(H,26,29)(H,27,28)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,11,12,15,9,10,13,14,16,25,19,22,17,18,20,21,24,23,26,28,27,29,30,31,32/E:(1,2)(3,4)(7,8)(9,10)(12,13)(14,15)(20,21)(22,23)(30,31)/F:m/E:m/CRV:32.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1;d2;;;s3;d4;d9;s10;s5;s6;d7;s8;s9d10;d11s17;s12s18;s13d14;s17d18;d15;s19;d16s24;s20d21;s22s23;s24;;;s25s29d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s25;s28;s29;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;11.0446,5.1647,0;11.0531,4.1647,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9845,2.6406,0;4.113,4.1409,0;10.1772,5.6623,0;10.1854,3.6572,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;9.3095,5.1548,0;6.7128,4.6479,0;9.3092,4.1497,0;2.6038,-1.5046,0;2.5965,2.2567,0;8.4421,5.6525,0;7.0752,6.0149,0;8.0798,4.2855,0;7.5775,5.1502,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;11.4762,5.4171,0;11.4879,3.9177,0;.8679,1.0079,0;4.3406,1.0094,0;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9873,2.1407,0;3.68,4.391,0;10.1751,6.1623,0;10.1897,3.1572,0;6.4616,5.0802,0;6.9639,4.2156,0;2.1628,2.5055,0;8.4408,6.1525,0;
Duplicates	CHEMBL107947;CHEMBL3249634_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107947.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107947.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107947.sdf