CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106097 (6396)

Formula C₂₁H₁₉N₃O₃S

MW 393.46

InChIKey JKZDCVBIZIUGJM-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 5.2222

PSA 99.7

MR 113.19

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.10556

PM7_Total_Energy_ev -4455.6552

PM7_Electronic_Energy_ev -35710.49771

PM7_Dipole_Debye 6.39209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.326

PM7_LUMO_Energy_ev -1.791

PM7_COSMO_Area_square_ang 385.57

PM7_COSMO_Volue_cubic_ang 447.38

PM7_Electron_Affinity_ev 1.791

PM7_Ionization_Energy_ev 8.326

PM7_Energy_Gap_ev 6.535

PM7_Global_Hardness_ev 3.2675

PM7_Global_Softness_ev 0.306044376434583

PM7_Chemical_Potential_ev -5.0585

PM7_Electronigativity_ev 5.0585

PM7_Back_Donation_Energy_ev -0.816875

PM7_Electrophilicity_ev 3.91559636572303

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

SMILES c1ccc2c(c1)c(c3cccc(c3n2)CO)Nc4ccc(cc4)NS(=O)(=O)C

Canonical_SMILES OCc1cccc2c1nc1ccccc1c2Nc1ccc(cc1)NS(=O)(=O)C

InChI 1/C21H19N3O3S/c1-28(26,27)24-16-11-9-15(10-12-16)22-21-17-6-2-3-8-19(17)23-20-14(13-25)5-4-7-18(20)21/h2-12,24-25H,13H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C21H19N3O3S/c1-28(26,27)24-16-11-9-15(10-12-16)22-21-17-6-2-3-8-19(17)23-20-14(13-25)5-4-7-18(20)21/h2-12,24-25H,13H2,1H3,(H,22,23)

AuxInfo 1/1/N:20,1,2,3,6,4,5,7,8,9,10,11,21,14,17,18,12,13,15,16,19,23,22,24,27,25,26,28/E:(9,10)(11,12)(26,27)/F:m/E:m/CRV:28.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;;d8;s9;d4;s5;d6;d7s12;s13s14;s8d9;s10d11;s12d13;;s14;s15d16;s17s19;s18;;;s21;s20s24d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s23;s24;s27;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.2158,-1.0053,0;.8679,-1.5033,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0807,2.3776,0;-.6631,3.3782,0;2.6012,.5067,0;-3.9103,3.2445,0;4.3412,-2.5068,0;2.6038,-1.5046,0;2.5985,1.5067,0;-2.181,4.2491,0;-3.548,4.6115,0;-2.5433,2.8821,0;4.3401,-3.5068,0;-3.0456,3.7468,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,-1.2557,0;.8677,-2.0033,0;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;4.8412,-2.5073,0;3.8412,-2.5063,0;3.0309,1.7579,0;-2.1823,4.7491,0;4.7729,-3.7572,0;

Duplicates CHEMBL106097

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106097.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106097.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106097.sdf

Formula	C₂₁H₁₉N₃O₃S
MW	393.46
InChIKey	JKZDCVBIZIUGJM-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	5.2222
PSA	99.7
MR	113.19
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.10556
PM7_Total_Energy_ev	-4455.6552
PM7_Electronic_Energy_ev	-35710.49771
PM7_Dipole_Debye	6.39209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.326
PM7_LUMO_Energy_ev	-1.791
PM7_COSMO_Area_square_ang	385.57
PM7_COSMO_Volue_cubic_ang	447.38
PM7_Electron_Affinity_ev	1.791
PM7_Ionization_Energy_ev	8.326
PM7_Energy_Gap_ev	6.535
PM7_Global_Hardness_ev	3.2675
PM7_Global_Softness_ev	0.306044376434583
PM7_Chemical_Potential_ev	-5.0585
PM7_Electronigativity_ev	5.0585
PM7_Back_Donation_Energy_ev	-0.816875
PM7_Electrophilicity_ev	3.91559636572303
OPENEYE_Name	~{N}-[4-[[4-(hydroxymethyl)acridin-9-yl]amino]phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3cccc(c3n2)CO)Nc4ccc(cc4)NS(=O)(=O)C
Canonical_SMILES	OCc1cccc2c1nc1ccccc1c2Nc1ccc(cc1)NS(=O)(=O)C
InChI	1/C21H19N3O3S/c1-28(26,27)24-16-11-9-15(10-12-16)22-21-17-6-2-3-8-19(17)23-20-14(13-25)5-4-7-18(20)21/h2-12,24-25H,13H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C21H19N3O3S/c1-28(26,27)24-16-11-9-15(10-12-16)22-21-17-6-2-3-8-19(17)23-20-14(13-25)5-4-7-18(20)21/h2-12,24-25H,13H2,1H3,(H,22,23)
AuxInfo	1/1/N:20,1,2,3,6,4,5,7,8,9,10,11,21,14,17,18,12,13,15,16,19,23,22,24,27,25,26,28/E:(9,10)(11,12)(26,27)/F:m/E:m/CRV:28.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;;d8;s9;d4;s5;d6;d7s12;s13s14;s8d9;s10d11;s12d13;;s14;s15d16;s17s19;s18;;;s21;s20s24d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s23;s24;s27;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.2158,-1.0053,0;.8679,-1.5033,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0807,2.3776,0;-.6631,3.3782,0;2.6012,.5067,0;-3.9103,3.2445,0;4.3412,-2.5068,0;2.6038,-1.5046,0;2.5985,1.5067,0;-2.181,4.2491,0;-3.548,4.6115,0;-2.5433,2.8821,0;4.3401,-3.5068,0;-3.0456,3.7468,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,-1.2557,0;.8677,-2.0033,0;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;4.8412,-2.5073,0;3.8412,-2.5063,0;3.0309,1.7579,0;-2.1823,4.7491,0;4.7729,-3.7572,0;
Duplicates	CHEMBL106097
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106097.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106097.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106097.sdf