CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106697 (7089)

Formula C₁₉H₁₆N₄O₂S

MW 364.42

InChIKey KTPKHKSQSQDJCK-NRMKOEJHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 5.7965

PSA 119.48

MR 104.192

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.25912

PM7_Total_Energy_ev -4060.63924

PM7_Electronic_Energy_ev -31091.01323

PM7_Dipole_Debye 3.06384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.345

PM7_LUMO_Energy_ev -1.71

PM7_COSMO_Area_square_ang 357.42

PM7_COSMO_Volue_cubic_ang 402.53

PM7_Electron_Affinity_ev 1.71

PM7_Ionization_Energy_ev 8.345

PM7_Energy_Gap_ev 6.635

PM7_Global_Hardness_ev 3.3175

PM7_Global_Softness_ev 0.30143180105501133

PM7_Chemical_Potential_ev -5.0275

PM7_Electronigativity_ev 5.0275

PM7_Back_Donation_Energy_ev -0.829375

PM7_Electrophilicity_ev 3.809458364732479

OPENEYE_Name 4-[(3-aminoacridin-9-yl)amino]benzenesulfonamide

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)N)Nc4ccc(cc4)S(=O)(=O)N

Canonical_SMILES Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)S(=O)(=O)N)cccc1

InChI 1/C19H16N4O2S/c20-12-5-10-16-18(11-12)23-17-4-2-1-3-15(17)19(16)22-13-6-8-14(9-7-13)26(21,24)25/h1-11H,20H2,(H,22,23)(H2,21,24,25)/f/h22H,21H2

InChI_3D 1S/C19H16N4O2S/c20-12-5-10-16-18(11-12)23-17-4-2-1-3-15(17)19(16)22-13-6-8-14(9-7-13)26(21,24)25/h1-11H,20H2,(H,22,23)(H2,21,24,25)

AuxInfo 1/1/N:1,2,3,5,6,7,8,9,10,4,11,17,16,19,12,13,14,15,18,21,22,23,20,24,25,26/E:(6,7)(8,9)(24,25)/F:m/E:m/CRV:26.6/rA:42nCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s6d11;s12d13;s9d10;s14d15;s17;;s16s18;;;s19s22d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.2158,-1.0053,0;2.6012,.5067,0;5.8481,4.1456,0;2.6038,-1.5046,0;6.0813,-1.5062,0;7.5775,5.1502,0;2.5965,2.2567,0;6.2105,5.5126,0;7.2151,3.7832,0;6.7128,4.6479,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;4.3417,-2.0068,0;6.0808,-2.0062,0;6.5146,-1.2566,0;7.5761,5.6502,0;8.0111,4.9014,0;2.1628,2.5055,0;

Duplicates CHEMBL106697;CHEMBL1202998_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106697.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106697.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106697.sdf

Formula	C₁₉H₁₆N₄O₂S
MW	364.42
InChIKey	KTPKHKSQSQDJCK-NRMKOEJHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	5.7965
PSA	119.48
MR	104.192
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.25912
PM7_Total_Energy_ev	-4060.63924
PM7_Electronic_Energy_ev	-31091.01323
PM7_Dipole_Debye	3.06384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.345
PM7_LUMO_Energy_ev	-1.71
PM7_COSMO_Area_square_ang	357.42
PM7_COSMO_Volue_cubic_ang	402.53
PM7_Electron_Affinity_ev	1.71
PM7_Ionization_Energy_ev	8.345
PM7_Energy_Gap_ev	6.635
PM7_Global_Hardness_ev	3.3175
PM7_Global_Softness_ev	0.30143180105501133
PM7_Chemical_Potential_ev	-5.0275
PM7_Electronigativity_ev	5.0275
PM7_Back_Donation_Energy_ev	-0.829375
PM7_Electrophilicity_ev	3.809458364732479
OPENEYE_Name	4-[(3-aminoacridin-9-yl)amino]benzenesulfonamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)N)Nc4ccc(cc4)S(=O)(=O)N
Canonical_SMILES	Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)S(=O)(=O)N)cccc1
InChI	1/C19H16N4O2S/c20-12-5-10-16-18(11-12)23-17-4-2-1-3-15(17)19(16)22-13-6-8-14(9-7-13)26(21,24)25/h1-11H,20H2,(H,22,23)(H2,21,24,25)/f/h22H,21H2
InChI_3D	1S/C19H16N4O2S/c20-12-5-10-16-18(11-12)23-17-4-2-1-3-15(17)19(16)22-13-6-8-14(9-7-13)26(21,24)25/h1-11H,20H2,(H,22,23)(H2,21,24,25)
AuxInfo	1/1/N:1,2,3,5,6,7,8,9,10,4,11,17,16,19,12,13,14,15,18,21,22,23,20,24,25,26/E:(6,7)(8,9)(24,25)/F:m/E:m/CRV:26.6/rA:42nCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s6d11;s12d13;s9d10;s14d15;s17;;s16s18;;;s19s22d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.2158,-1.0053,0;2.6012,.5067,0;5.8481,4.1456,0;2.6038,-1.5046,0;6.0813,-1.5062,0;7.5775,5.1502,0;2.5965,2.2567,0;6.2105,5.5126,0;7.2151,3.7832,0;6.7128,4.6479,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;4.3417,-2.0068,0;6.0808,-2.0062,0;6.5146,-1.2566,0;7.5761,5.6502,0;8.0111,4.9014,0;2.1628,2.5055,0;
Duplicates	CHEMBL106697;CHEMBL1202998_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106697.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106697.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106697.sdf