CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106696_t0 (7088)

Formula C₂₂H₂₀N₆O₃S

MW 448.5

InChIKey DTAKJBSJVRKEMD-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 6.3285

PSA 124.91

MR 126.133

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.60477

PM7_Total_Energy_ev -5148.16843

PM7_Electronic_Energy_ev -44041.67498

PM7_Dipole_Debye 2.38357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.263

PM7_LUMO_Energy_ev -1.957

PM7_COSMO_Area_square_ang 437.28

PM7_COSMO_Volue_cubic_ang 506.82

PM7_Electron_Affinity_ev 1.957

PM7_Ionization_Energy_ev 8.263

PM7_Energy_Gap_ev 6.306

PM7_Global_Hardness_ev 3.153

PM7_Global_Softness_ev 0.3171582619727244

PM7_Chemical_Potential_ev -5.11

PM7_Electronigativity_ev 5.11

PM7_Back_Donation_Energy_ev -0.78825

PM7_Electrophilicity_ev 4.140834126228988

OPENEYE_Name ~{N}-[4-[(3-azido-5-methyl-acridin-9-yl)amino]-3-methoxy-phenyl]methanesulfonamide

SMILES c1cc2c(c(c1)C)nc3cc(ccc3c2Nc4ccc(cc4OC)NS(=O)(=O)C)N=[N+]=[N-]

Canonical_SMILES N=[N]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1C

InChI 1/C22H20N6O3S/c1-13-5-4-6-17-21(13)25-19-11-14(26-28-23)7-9-16(19)22(17)24-18-10-8-15(12-20(18)31-2)27-32(3,29)30/h4-12,27H,1-3H3,(H,24,25)/f/h24H

InChI_3D 1S/C22H21N6O3S/c1-13-5-4-6-17-21(13)25-19-11-14(26-28-23)7-9-16(19)22(17)24-18-10-8-15(12-20(18)31-2)27-32(3,29)30/h4-12,23,27H,1-3H3,(H,24,25)

AuxInfo 1/1/N:20,21,22,1,4,2,5,6,3,7,8,9,12,15,16,11,10,17,13,19,14,18,23,27,24,25,28,26,29,30,31,32/E:(29,30)/F:m/E:m/CRV:28.5,32.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCN-NNN+NNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;d6;;;s2;s3;d4;s8s11;d10s12;s5d8;s6d9;s7;s10d11;s9d17;s12;;;;d13s14;s15;d23d25;s17s18;s16;;;s19s21;s22s28d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s27;s28;/rC:;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;5.2154,.0028,0;5.8449,3.1352,0;4.9801,2.6329,0;4.3422,-1.5068,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5033,0;3.4738,-1.0059,0;1.7371,-1.0057,0;5.2158,-1.0053,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;4.1041,4.1409,0;.8676,-2.5033,0;3.2385,5.6411,0;7.3685,7.0076,0;7.8144,-.508,0;2.6038,-1.5046,0;6.0813,-1.5062,0;6.9479,-1.0071,0;2.5965,2.2567,0;7.3651,5.0076,0;8.3668,6.0059,0;6.3668,6.0093,0;3.2382,4.6411,0;7.3668,6.0076,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;5.6486,.2525,0;6.2778,2.8851,0;4.9807,2.1329,0;4.3417,-2.0068,0;4.9793,5.138,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;3.7385,5.641,0;2.7385,5.6413,0;3.2386,6.1411,0;6.8685,7.0084,0;7.8685,7.0067,0;7.3694,7.5076,0;2.1628,2.5055,0;7.7977,4.7568,0;

Duplicates CHEMBL106696_t0;CHEMBL106696_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106696_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106696_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106696_t0.sdf

Formula	C₂₂H₂₀N₆O₃S
MW	448.5
InChIKey	DTAKJBSJVRKEMD-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	6.3285
PSA	124.91
MR	126.133
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.60477
PM7_Total_Energy_ev	-5148.16843
PM7_Electronic_Energy_ev	-44041.67498
PM7_Dipole_Debye	2.38357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.263
PM7_LUMO_Energy_ev	-1.957
PM7_COSMO_Area_square_ang	437.28
PM7_COSMO_Volue_cubic_ang	506.82
PM7_Electron_Affinity_ev	1.957
PM7_Ionization_Energy_ev	8.263
PM7_Energy_Gap_ev	6.306
PM7_Global_Hardness_ev	3.153
PM7_Global_Softness_ev	0.3171582619727244
PM7_Chemical_Potential_ev	-5.11
PM7_Electronigativity_ev	5.11
PM7_Back_Donation_Energy_ev	-0.78825
PM7_Electrophilicity_ev	4.140834126228988
OPENEYE_Name	~{N}-[4-[(3-azido-5-methyl-acridin-9-yl)amino]-3-methoxy-phenyl]methanesulfonamide
SMILES	c1cc2c(c(c1)C)nc3cc(ccc3c2Nc4ccc(cc4OC)NS(=O)(=O)C)N=[N+]=[N-]
Canonical_SMILES	N=[N]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1C
InChI	1/C22H20N6O3S/c1-13-5-4-6-17-21(13)25-19-11-14(26-28-23)7-9-16(19)22(17)24-18-10-8-15(12-20(18)31-2)27-32(3,29)30/h4-12,27H,1-3H3,(H,24,25)/f/h24H
InChI_3D	1S/C22H21N6O3S/c1-13-5-4-6-17-21(13)25-19-11-14(26-28-23)7-9-16(19)22(17)24-18-10-8-15(12-20(18)31-2)27-32(3,29)30/h4-12,23,27H,1-3H3,(H,24,25)
AuxInfo	1/1/N:20,21,22,1,4,2,5,6,3,7,8,9,12,15,16,11,10,17,13,19,14,18,23,27,24,25,28,26,29,30,31,32/E:(29,30)/F:m/E:m/CRV:28.5,32.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCN-NNN+NNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;d6;;;s2;s3;d4;s8s11;d10s12;s5d8;s6d9;s7;s10d11;s9d17;s12;;;;d13s14;s15;d23d25;s17s18;s16;;;s19s21;s22s28d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s27;s28;/rC:;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;5.2154,.0028,0;5.8449,3.1352,0;4.9801,2.6329,0;4.3422,-1.5068,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5033,0;3.4738,-1.0059,0;1.7371,-1.0057,0;5.2158,-1.0053,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;4.1041,4.1409,0;.8676,-2.5033,0;3.2385,5.6411,0;7.3685,7.0076,0;7.8144,-.508,0;2.6038,-1.5046,0;6.0813,-1.5062,0;6.9479,-1.0071,0;2.5965,2.2567,0;7.3651,5.0076,0;8.3668,6.0059,0;6.3668,6.0093,0;3.2382,4.6411,0;7.3668,6.0076,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;5.6486,.2525,0;6.2778,2.8851,0;4.9807,2.1329,0;4.3417,-2.0068,0;4.9793,5.138,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;3.7385,5.641,0;2.7385,5.6413,0;3.2386,6.1411,0;6.8685,7.0084,0;7.8685,7.0067,0;7.3694,7.5076,0;2.1628,2.5055,0;7.7977,4.7568,0;
Duplicates	CHEMBL106696_t0;CHEMBL106696_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106696_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106696_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106696_t0.sdf