CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2687 (763)

Formula C₂₁H₁₉N₃O₃S

MW 393.46

InChIKey XCPGHVQEEXUHNC-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.01

logP 5.7385

PSA 88.7

MR 113.554

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.08086

PM7_Total_Energy_ev -4455.2862

PM7_Electronic_Energy_ev -36289.43871

PM7_Dipole_Debye 1.98808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.143

PM7_LUMO_Energy_ev -1.685

PM7_COSMO_Area_square_ang 384.55

PM7_COSMO_Volue_cubic_ang 446.41

PM7_Electron_Affinity_ev 1.685

PM7_Ionization_Energy_ev 8.143

PM7_Energy_Gap_ev 6.458

PM7_Global_Hardness_ev 3.229

PM7_Global_Softness_ev 0.3096934035305048

PM7_Chemical_Potential_ev -4.914

PM7_Electronigativity_ev 4.914

PM7_Back_Donation_Energy_ev -0.80725

PM7_Electrophilicity_ev 3.739144626819449

OPENEYE_Name ~{N}-[4-(acridin-9-ylamino)-3-methoxy-phenyl]methanesulfonamide

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4OC)NS(=O)(=O)C

Canonical_SMILES COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2)NS(=O)(=O)C

InChI 1/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23)/f/h23H

InChI_3D 1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23)

AuxInfo 1/1/N:20,21,1,2,3,4,5,6,7,8,9,10,11,16,12,13,14,15,17,19,18,22,23,24,25,26,27,28/E:(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)(25,26)/F:m/E:m/CRV:28.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d9;;d5;s6;d7s12;s8s13;s9d11;s10;s12d13;s11d17;;;s14d15;s17s18;s16;;;s19s20;s21s24d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s23;s24;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;-.6565,3.1178,0;.211,2.6202,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.665,4.1178,0;1.0786,3.1276,0;2.6012,.5067,0;1.0789,4.1328,0;1.9365,5.6376,0;-2.2008,6.982,0;2.6038,-1.5046,0;2.5965,2.2567,0;-2.1867,4.9821,0;-3.1937,5.975,0;-1.1938,5.9891,0;1.9421,4.6376,0;-2.1937,5.982,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;-1.0881,2.8654,0;.213,2.1202,0;.1984,5.1253,0;1.4365,5.6348,0;2.4365,5.6404,0;1.9337,6.1376,0;-1.7008,6.9856,0;-2.7008,6.9785,0;-2.2044,7.482,0;3.0289,2.5078,0;-2.6179,4.729,0;

Duplicates ChEBI2687

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2687.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2687.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2687.sdf

Formula	C₂₁H₁₉N₃O₃S
MW	393.46
InChIKey	XCPGHVQEEXUHNC-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.01
logP	5.7385
PSA	88.7
MR	113.554
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.08086
PM7_Total_Energy_ev	-4455.2862
PM7_Electronic_Energy_ev	-36289.43871
PM7_Dipole_Debye	1.98808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.143
PM7_LUMO_Energy_ev	-1.685
PM7_COSMO_Area_square_ang	384.55
PM7_COSMO_Volue_cubic_ang	446.41
PM7_Electron_Affinity_ev	1.685
PM7_Ionization_Energy_ev	8.143
PM7_Energy_Gap_ev	6.458
PM7_Global_Hardness_ev	3.229
PM7_Global_Softness_ev	0.3096934035305048
PM7_Chemical_Potential_ev	-4.914
PM7_Electronigativity_ev	4.914
PM7_Back_Donation_Energy_ev	-0.80725
PM7_Electrophilicity_ev	3.739144626819449
OPENEYE_Name	~{N}-[4-(acridin-9-ylamino)-3-methoxy-phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4OC)NS(=O)(=O)C
Canonical_SMILES	COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2)NS(=O)(=O)C
InChI	1/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23)/f/h23H
InChI_3D	1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23)
AuxInfo	1/1/N:20,21,1,2,3,4,5,6,7,8,9,10,11,16,12,13,14,15,17,19,18,22,23,24,25,26,27,28/E:(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)(25,26)/F:m/E:m/CRV:28.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d9;;d5;s6;d7s12;s8s13;s9d11;s10;s12d13;s11d17;;;s14d15;s17s18;s16;;;s19s20;s21s24d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s23;s24;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;-.6565,3.1178,0;.211,2.6202,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.665,4.1178,0;1.0786,3.1276,0;2.6012,.5067,0;1.0789,4.1328,0;1.9365,5.6376,0;-2.2008,6.982,0;2.6038,-1.5046,0;2.5965,2.2567,0;-2.1867,4.9821,0;-3.1937,5.975,0;-1.1938,5.9891,0;1.9421,4.6376,0;-2.1937,5.982,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;-1.0881,2.8654,0;.213,2.1202,0;.1984,5.1253,0;1.4365,5.6348,0;2.4365,5.6404,0;1.9337,6.1376,0;-1.7008,6.9856,0;-2.7008,6.9785,0;-2.2044,7.482,0;3.0289,2.5078,0;-2.6179,4.729,0;
Duplicates	ChEBI2687
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2687.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2687.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2687.sdf