CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110606 (11467)

Formula C₂₂H₂₂N₄O₃S

MW 422.5

InChIKey ZVTPFZZDTCOQQT-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 6.2103

PSA 114.72

MR 122.925

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.81822

PM7_Total_Energy_ev -4805.39527

PM7_Electronic_Energy_ev -40899.77017

PM7_Dipole_Debye 4.48075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.97

PM7_LUMO_Energy_ev -1.44

PM7_COSMO_Area_square_ang 416

PM7_COSMO_Volue_cubic_ang 482.82

PM7_Electron_Affinity_ev 1.44

PM7_Ionization_Energy_ev 7.97

PM7_Energy_Gap_ev 6.53

PM7_Global_Hardness_ev 3.265

PM7_Global_Softness_ev 0.30627871362940273

PM7_Chemical_Potential_ev -4.705

PM7_Electronigativity_ev 4.705

PM7_Back_Donation_Energy_ev -0.81625

PM7_Electrophilicity_ev 3.3900497702909647

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

SMILES c1cc2c(c(c1)C)nc3cc(ccc3c2Nc4ccc(cc4OC)NS(=O)(=O)C)N

Canonical_SMILES COc1cc(ccc1Nc1c2ccc(cc2nc2c1cccc2C)N)NS(=O)(=O)C

InChI 1/C22H22N4O3S/c1-13-5-4-6-17-21(13)25-19-11-14(23)7-9-16(19)22(17)24-18-10-8-15(12-20(18)29-2)26-30(3,27)28/h4-12,26H,23H2,1-3H3,(H,24,25)/f/h24H

InChI_3D 1S/C22H22N4O3S/c1-13-5-4-6-17-21(13)25-19-11-14(23)7-9-16(19)22(17)24-18-10-8-15(12-20(18)29-2)26-30(3,27)28/h4-12,26H,23H2,1-3H3,(H,24,25)

AuxInfo 1/1/N:20,21,22,1,4,2,5,6,3,7,8,9,12,15,16,11,10,17,13,19,14,18,24,25,23,26,27,28,29,30/E:(27,28)/F:m/E:m/CRV:30.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;d6;;;s2;s3;d4;s8s11;d10s12;s5d8;s6d9;s7;s10d11;s9d17;s12;;;d13s14;s15;s17s18;s16;;;s19s21;s22s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s24;s25;s26;/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;2.6038,-1.5046,0;6.0813,-1.5062,0;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;6.5146,-1.2566,0;6.0808,-2.0062,0;2.1628,2.5055,0;7.7977,4.7568,0;

Duplicates CHEMBL110606

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110606.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110606.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110606.sdf

Formula	C₂₂H₂₂N₄O₃S
MW	422.5
InChIKey	ZVTPFZZDTCOQQT-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	6.2103
PSA	114.72
MR	122.925
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.81822
PM7_Total_Energy_ev	-4805.39527
PM7_Electronic_Energy_ev	-40899.77017
PM7_Dipole_Debye	4.48075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.97
PM7_LUMO_Energy_ev	-1.44
PM7_COSMO_Area_square_ang	416
PM7_COSMO_Volue_cubic_ang	482.82
PM7_Electron_Affinity_ev	1.44
PM7_Ionization_Energy_ev	7.97
PM7_Energy_Gap_ev	6.53
PM7_Global_Hardness_ev	3.265
PM7_Global_Softness_ev	0.30627871362940273
PM7_Chemical_Potential_ev	-4.705
PM7_Electronigativity_ev	4.705
PM7_Back_Donation_Energy_ev	-0.81625
PM7_Electrophilicity_ev	3.3900497702909647
OPENEYE_Name	~{N}-[4-[(3-amino-5-methyl-acridin-9-yl)amino]-3-methoxy-phenyl]methanesulfonamide
SMILES	c1cc2c(c(c1)C)nc3cc(ccc3c2Nc4ccc(cc4OC)NS(=O)(=O)C)N
Canonical_SMILES	COc1cc(ccc1Nc1c2ccc(cc2nc2c1cccc2C)N)NS(=O)(=O)C
InChI	1/C22H22N4O3S/c1-13-5-4-6-17-21(13)25-19-11-14(23)7-9-16(19)22(17)24-18-10-8-15(12-20(18)29-2)26-30(3,27)28/h4-12,26H,23H2,1-3H3,(H,24,25)/f/h24H
InChI_3D	1S/C22H22N4O3S/c1-13-5-4-6-17-21(13)25-19-11-14(23)7-9-16(19)22(17)24-18-10-8-15(12-20(18)29-2)26-30(3,27)28/h4-12,26H,23H2,1-3H3,(H,24,25)
AuxInfo	1/1/N:20,21,22,1,4,2,5,6,3,7,8,9,12,15,16,11,10,17,13,19,14,18,24,25,23,26,27,28,29,30/E:(27,28)/F:m/E:m/CRV:30.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;d6;;;s2;s3;d4;s8s11;d10s12;s5d8;s6d9;s7;s10d11;s9d17;s12;;;d13s14;s15;s17s18;s16;;;s19s21;s22s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s24;s25;s26;/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;2.6038,-1.5046,0;6.0813,-1.5062,0;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;6.5146,-1.2566,0;6.0808,-2.0062,0;2.1628,2.5055,0;7.7977,4.7568,0;
Duplicates	CHEMBL110606
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110606.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110606.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110606.sdf