CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106762 (7164)

Formula C₂₃H₂₄N₄O₃S

MW 436.53

InChIKey XWATUSWBDCKZMT-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 58

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 2.83

logP 6.5187

PSA 114.72

MR 127.891

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.4732

PM7_Total_Energy_ev -4955.39508

PM7_Electronic_Energy_ev -43381.23239

PM7_Dipole_Debye 4.07583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.882

PM7_LUMO_Energy_ev -1.41

PM7_COSMO_Area_square_ang 427.6

PM7_COSMO_Volue_cubic_ang 504.16

PM7_Electron_Affinity_ev 1.41

PM7_Ionization_Energy_ev 7.882

PM7_Energy_Gap_ev 6.472

PM7_Global_Hardness_ev 3.236

PM7_Global_Softness_ev 0.30902348578491967

PM7_Chemical_Potential_ev -4.646

PM7_Electronigativity_ev 4.646

PM7_Back_Donation_Energy_ev -0.809

PM7_Electrophilicity_ev 3.3351847960444996

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

SMILES c1cc2c(c(c1)C)nc3c(c2Nc4ccc(cc4OC)NS(=O)(=O)C)ccc(c3C)N

Canonical_SMILES COc1cc(ccc1Nc1c2cccc(c2nc2c1ccc(c2C)N)C)NS(=O)(=O)C

InChI 1/C23H24N4O3S/c1-13-6-5-7-16-21(13)26-22-14(2)18(24)10-9-17(22)23(16)25-19-11-8-15(12-20(19)30-3)27-31(4,28)29/h5-12,27H,24H2,1-4H3,(H,25,26)/f/h25H

InChI_3D 1S/C23H24N4O3S/c1-13-6-5-7-16-21(13)26-22-14(2)18(24)10-9-17(22)23(16)25-19-11-8-15(12-20(19)30-3)27-31(4,28)29/h5-12,27H,24H2,1-4H3,(H,25,26)

AuxInfo 1/1/N:20,21,22,23,1,4,2,6,3,5,7,8,11,12,15,9,10,16,17,19,13,14,18,25,26,24,27,28,29,30,31/E:(28,29)/F:m/E:m/CRV:31.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;d6;;s2;s3;d4;;d9s11;s10s12;s6d8;s5d12;s7;s9d10;s8d17;s11;s12;;;s13d14;s16;s17s18;s15;;;s19s22;s23s27d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s25;s26;s27;/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;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.848,4.1352,0;5.2158,-1.0053,0;4.1097,3.1357,0;2.6012,.5067,0;4.1041,4.1409,0;.8676,-2.5033,0;4.3412,-2.5068,0;3.2385,5.6411,0;9.0954,4.0046,0;2.6038,-1.5046,0;6.0813,-1.5062,0;2.5965,2.2567,0;7.3651,5.0076,0;7.7288,3.6409,0;8.7317,5.3712,0;3.2382,4.6411,0;8.2302,4.5061,0;-.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;4.9793,5.138,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;3.7385,5.641,0;2.7385,5.6413,0;3.2386,6.1411,0;9.3462,4.4372,0;8.8447,3.572,0;9.528,3.7538,0;6.5146,-1.2566,0;6.0808,-2.0062,0;2.1628,2.5055,0;7.366,5.5076,0;

Duplicates CHEMBL106762

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106762.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106762.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106762.sdf

Formula	C₂₃H₂₄N₄O₃S
MW	436.53
InChIKey	XWATUSWBDCKZMT-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	58
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	2.83
logP	6.5187
PSA	114.72
MR	127.891
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.4732
PM7_Total_Energy_ev	-4955.39508
PM7_Electronic_Energy_ev	-43381.23239
PM7_Dipole_Debye	4.07583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.882
PM7_LUMO_Energy_ev	-1.41
PM7_COSMO_Area_square_ang	427.6
PM7_COSMO_Volue_cubic_ang	504.16
PM7_Electron_Affinity_ev	1.41
PM7_Ionization_Energy_ev	7.882
PM7_Energy_Gap_ev	6.472
PM7_Global_Hardness_ev	3.236
PM7_Global_Softness_ev	0.30902348578491967
PM7_Chemical_Potential_ev	-4.646
PM7_Electronigativity_ev	4.646
PM7_Back_Donation_Energy_ev	-0.809
PM7_Electrophilicity_ev	3.3351847960444996
OPENEYE_Name	~{N}-[4-[(3-amino-4,5-dimethyl-acridin-9-yl)amino]-3-methoxy-phenyl]methanesulfonamide
SMILES	c1cc2c(c(c1)C)nc3c(c2Nc4ccc(cc4OC)NS(=O)(=O)C)ccc(c3C)N
Canonical_SMILES	COc1cc(ccc1Nc1c2cccc(c2nc2c1ccc(c2C)N)C)NS(=O)(=O)C
InChI	1/C23H24N4O3S/c1-13-6-5-7-16-21(13)26-22-14(2)18(24)10-9-17(22)23(16)25-19-11-8-15(12-20(19)30-3)27-31(4,28)29/h5-12,27H,24H2,1-4H3,(H,25,26)/f/h25H
InChI_3D	1S/C23H24N4O3S/c1-13-6-5-7-16-21(13)26-22-14(2)18(24)10-9-17(22)23(16)25-19-11-8-15(12-20(19)30-3)27-31(4,28)29/h5-12,27H,24H2,1-4H3,(H,25,26)
AuxInfo	1/1/N:20,21,22,23,1,4,2,6,3,5,7,8,11,12,15,9,10,16,17,19,13,14,18,25,26,24,27,28,29,30,31/E:(28,29)/F:m/E:m/CRV:31.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;d6;;s2;s3;d4;;d9s11;s10s12;s6d8;s5d12;s7;s9d10;s8d17;s11;s12;;;s13d14;s16;s17s18;s15;;;s19s22;s23s27d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s25;s26;s27;/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;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.848,4.1352,0;5.2158,-1.0053,0;4.1097,3.1357,0;2.6012,.5067,0;4.1041,4.1409,0;.8676,-2.5033,0;4.3412,-2.5068,0;3.2385,5.6411,0;9.0954,4.0046,0;2.6038,-1.5046,0;6.0813,-1.5062,0;2.5965,2.2567,0;7.3651,5.0076,0;7.7288,3.6409,0;8.7317,5.3712,0;3.2382,4.6411,0;8.2302,4.5061,0;-.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;4.9793,5.138,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;3.7385,5.641,0;2.7385,5.6413,0;3.2386,6.1411,0;9.3462,4.4372,0;8.8447,3.572,0;9.528,3.7538,0;6.5146,-1.2566,0;6.0808,-2.0062,0;2.1628,2.5055,0;7.366,5.5076,0;
Duplicates	CHEMBL106762
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106762.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106762.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106762.sdf