CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110934 (11839)

Formula C₂₂H₂₂N₆O₂S

MW 434.52

InChIKey QKVZLTHLJDEDFA-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 6.2902

PSA 107.43

MR 125.145

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.24188

PM7_Total_Energy_ev -4880.57228

PM7_Electronic_Energy_ev -41161.94159

PM7_Dipole_Debye 7.67647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.235

PM7_LUMO_Energy_ev -1.676

PM7_COSMO_Area_square_ang 437.52

PM7_COSMO_Volue_cubic_ang 501.06

PM7_Electron_Affinity_ev 1.676

PM7_Ionization_Energy_ev 8.235

PM7_Energy_Gap_ev 6.559

PM7_Global_Hardness_ev 3.2795

PM7_Global_Softness_ev 0.3049245311785333

PM7_Chemical_Potential_ev -4.9555

PM7_Electronigativity_ev 4.9555

PM7_Back_Donation_Energy_ev -0.819875

PM7_Electrophilicity_ev 3.744012844945876

OPENEYE_Name ~{N}-[4-[[3-[(~{E})-dimethylaminoazo]acridin-9-yl]amino]phenyl]methanesulfonamide

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)N=NN(C)C)Nc4ccc(cc4)NS(=O)(=O)C

Canonical_SMILES CN(/N=N/c1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)cccc1)C

InChI 1/C22H22N6O2S/c1-28(2)27-25-17-12-13-19-21(14-17)24-20-7-5-4-6-18(20)22(19)23-15-8-10-16(11-9-15)26-31(3,29)30/h4-14,26H,1-3H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H22N6O2S/c1-28(2)27-25-17-12-13-19-21(14-17)24-20-7-5-4-6-18(20)22(19)23-15-8-10-16(11-9-15)26-31(3,29)30/h4-14,26H,1-3H3,(H,23,24)/b27-25+

AuxInfo 1/1/N:20,21,22,1,2,3,5,7,8,9,10,6,4,11,17,18,16,12,13,14,15,19,26,23,24,27,25,28,29,30,31/E:(1,2)(8,9)(10,11)(29,30)/F:m/E:m/CRV:31.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s6d11;s7d8;s9d10;s12d13;;;;s14d15;s16;w24;s17s19;s18;s20s21s25;;;s22s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s22;s26;s27;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2158,-1.0053,0;1.0807,2.3776,0;-.6631,3.3782,0;2.6012,.5067,0;6.9447,-4.0071,0;7.8123,-2.508,0;-3.9103,3.2445,0;2.6038,-1.5046,0;6.0813,-1.5062,0;6.0803,-2.5062,0;2.5985,1.5067,0;-2.181,4.2491,0;6.9458,-3.0071,0;-3.548,4.6115,0;-2.5433,2.8821,0;-3.0456,3.7468,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;4.3417,-2.0068,0;6.4447,-4.0066,0;7.4447,-4.0076,0;6.9442,-4.5071,0;8.0619,-2.9413,0;7.5628,-2.0747,0;8.2456,-2.2584,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;3.0309,1.7579,0;-2.1823,4.7491,0;

Duplicates CHEMBL110934;CHEMBL3252097_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110934.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110934.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110934.sdf

Formula	C₂₂H₂₂N₆O₂S
MW	434.52
InChIKey	QKVZLTHLJDEDFA-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	6.2902
PSA	107.43
MR	125.145
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.24188
PM7_Total_Energy_ev	-4880.57228
PM7_Electronic_Energy_ev	-41161.94159
PM7_Dipole_Debye	7.67647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.235
PM7_LUMO_Energy_ev	-1.676
PM7_COSMO_Area_square_ang	437.52
PM7_COSMO_Volue_cubic_ang	501.06
PM7_Electron_Affinity_ev	1.676
PM7_Ionization_Energy_ev	8.235
PM7_Energy_Gap_ev	6.559
PM7_Global_Hardness_ev	3.2795
PM7_Global_Softness_ev	0.3049245311785333
PM7_Chemical_Potential_ev	-4.9555
PM7_Electronigativity_ev	4.9555
PM7_Back_Donation_Energy_ev	-0.819875
PM7_Electrophilicity_ev	3.744012844945876
OPENEYE_Name	~{N}-[4-[[3-[(~{E})-dimethylaminoazo]acridin-9-yl]amino]phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)N=NN(C)C)Nc4ccc(cc4)NS(=O)(=O)C
Canonical_SMILES	CN(/N=N/c1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)cccc1)C
InChI	1/C22H22N6O2S/c1-28(2)27-25-17-12-13-19-21(14-17)24-20-7-5-4-6-18(20)22(19)23-15-8-10-16(11-9-15)26-31(3,29)30/h4-14,26H,1-3H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H22N6O2S/c1-28(2)27-25-17-12-13-19-21(14-17)24-20-7-5-4-6-18(20)22(19)23-15-8-10-16(11-9-15)26-31(3,29)30/h4-14,26H,1-3H3,(H,23,24)/b27-25+
AuxInfo	1/1/N:20,21,22,1,2,3,5,7,8,9,10,6,4,11,17,18,16,12,13,14,15,19,26,23,24,27,25,28,29,30,31/E:(1,2)(8,9)(10,11)(29,30)/F:m/E:m/CRV:31.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s6d11;s7d8;s9d10;s12d13;;;;s14d15;s16;w24;s17s19;s18;s20s21s25;;;s22s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s22;s26;s27;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2158,-1.0053,0;1.0807,2.3776,0;-.6631,3.3782,0;2.6012,.5067,0;6.9447,-4.0071,0;7.8123,-2.508,0;-3.9103,3.2445,0;2.6038,-1.5046,0;6.0813,-1.5062,0;6.0803,-2.5062,0;2.5985,1.5067,0;-2.181,4.2491,0;6.9458,-3.0071,0;-3.548,4.6115,0;-2.5433,2.8821,0;-3.0456,3.7468,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;4.3417,-2.0068,0;6.4447,-4.0066,0;7.4447,-4.0076,0;6.9442,-4.5071,0;8.0619,-2.9413,0;7.5628,-2.0747,0;8.2456,-2.2584,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;3.0309,1.7579,0;-2.1823,4.7491,0;
Duplicates	CHEMBL110934;CHEMBL3252097_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110934.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110934.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110934.sdf