CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106419 (6762)

Formula C₂₃H₂₃N₄O₃S

MW 435.52

InChIKey XTLHFOZBQOPDMU-IMMRQNBQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 5.1908

PSA 99.56

MR 127.171

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.72133

PM7_Total_Energy_ev -4936.08695

PM7_Electronic_Energy_ev -42023.16724

PM7_Dipole_Debye 16.32545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.013

PM7_LUMO_Energy_ev -5.422

PM7_COSMO_Area_square_ang 431.72

PM7_COSMO_Volue_cubic_ang 498.97

PM7_Electron_Affinity_ev 5.422

PM7_Ionization_Energy_ev 11.013

PM7_Energy_Gap_ev 5.591

PM7_Global_Hardness_ev 2.7955

PM7_Global_Softness_ev 0.3577177606868181

PM7_Chemical_Potential_ev -8.2175

PM7_Electronigativity_ev 8.2175

PM7_Back_Donation_Energy_ev -0.698875

PM7_Electrophilicity_ev 12.077858388481488

OPENEYE_Name ~{N}-[9-[4-(methanesulfonamido)anilino]-10-methyl-acridin-10-ium-3-yl]acetamide

SMILES c1ccc2c(c1)c(c3ccc(cc3[n+]2C)NC(=O)C)Nc4ccc(cc4)NS(=O)(=O)C

Canonical_SMILES CC(=O)Nc1ccc2c(c1)[n+](C)c1c(c2Nc2ccc(cc2)NS(=O)(=O)C)cccc1

InChI 1/C23H22N4O3S/c1-15(28)24-18-12-13-20-22(14-18)27(2)21-7-5-4-6-19(21)23(20)25-16-8-10-17(11-9-16)26-31(3,29)30/h4-14,26H,1-3H3,(H,24,25,28)/p+1/fC23H23N4O3S/h24-25H/q+1

InChI_3D 1S/C23H22N4O3S/c1-15(28)24-18-12-13-20-22(14-18)27(2)21-7-5-4-6-19(21)23(20)25-16-8-10-17(11-9-16)26-31(3,29)30/h4-14,26H,1-3H3,(H,24,25,28)/p+1

AuxInfo 1/6/N:21,22,23,1,2,3,5,7,8,9,10,6,4,11,20,16,17,18,12,13,14,15,19,26,25,27,24,28,29,30,31/E:(8,9)(10,11)(29,30)/F:m/E:m/CRV:31.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;s20;;;s14d15s22;s16s19;s18s20;s17;d20;;;s23s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s26;s27;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0807,2.3776,0;-.6631,3.3782,0;5.2158,-1.0053,0;2.6012,.5067,0;6.9478,-1.0071,0;7.8134,-1.508,0;2.6029,-2.5046,0;-3.9103,3.2445,0;2.6038,-1.5046,0;2.5985,1.5067,0;6.0813,-1.5062,0;-2.181,4.2491,0;6.9489,-.0071,0;-3.548,4.6115,0;-2.5433,2.8821,0;-3.0456,3.7468,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;4.3417,-2.0068,0;8.0638,-1.0752,0;7.5629,-1.9407,0;8.2461,-1.7584,0;3.1029,-2.5051,0;2.1029,-2.5041,0;2.6024,-3.0046,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;3.0309,1.7579,0;6.0808,-2.0062,0;-2.1823,4.7491,0;

Duplicates CHEMBL106419

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106419.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106419.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106419.sdf

Formula	C₂₃H₂₃N₄O₃S
MW	435.52
InChIKey	XTLHFOZBQOPDMU-IMMRQNBQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	5.1908
PSA	99.56
MR	127.171
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.72133
PM7_Total_Energy_ev	-4936.08695
PM7_Electronic_Energy_ev	-42023.16724
PM7_Dipole_Debye	16.32545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.013
PM7_LUMO_Energy_ev	-5.422
PM7_COSMO_Area_square_ang	431.72
PM7_COSMO_Volue_cubic_ang	498.97
PM7_Electron_Affinity_ev	5.422
PM7_Ionization_Energy_ev	11.013
PM7_Energy_Gap_ev	5.591
PM7_Global_Hardness_ev	2.7955
PM7_Global_Softness_ev	0.3577177606868181
PM7_Chemical_Potential_ev	-8.2175
PM7_Electronigativity_ev	8.2175
PM7_Back_Donation_Energy_ev	-0.698875
PM7_Electrophilicity_ev	12.077858388481488
OPENEYE_Name	~{N}-[9-[4-(methanesulfonamido)anilino]-10-methyl-acridin-10-ium-3-yl]acetamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3[n+]2C)NC(=O)C)Nc4ccc(cc4)NS(=O)(=O)C
Canonical_SMILES	CC(=O)Nc1ccc2c(c1)[n+](C)c1c(c2Nc2ccc(cc2)NS(=O)(=O)C)cccc1
InChI	1/C23H22N4O3S/c1-15(28)24-18-12-13-20-22(14-18)27(2)21-7-5-4-6-19(21)23(20)25-16-8-10-17(11-9-16)26-31(3,29)30/h4-14,26H,1-3H3,(H,24,25,28)/p+1/fC23H23N4O3S/h24-25H/q+1
InChI_3D	1S/C23H22N4O3S/c1-15(28)24-18-12-13-20-22(14-18)27(2)21-7-5-4-6-19(21)23(20)25-16-8-10-17(11-9-16)26-31(3,29)30/h4-14,26H,1-3H3,(H,24,25,28)/p+1
AuxInfo	1/6/N:21,22,23,1,2,3,5,7,8,9,10,6,4,11,20,16,17,18,12,13,14,15,19,26,25,27,24,28,29,30,31/E:(8,9)(10,11)(29,30)/F:m/E:m/CRV:31.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;s20;;;s14d15s22;s16s19;s18s20;s17;d20;;;s23s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s26;s27;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0807,2.3776,0;-.6631,3.3782,0;5.2158,-1.0053,0;2.6012,.5067,0;6.9478,-1.0071,0;7.8134,-1.508,0;2.6029,-2.5046,0;-3.9103,3.2445,0;2.6038,-1.5046,0;2.5985,1.5067,0;6.0813,-1.5062,0;-2.181,4.2491,0;6.9489,-.0071,0;-3.548,4.6115,0;-2.5433,2.8821,0;-3.0456,3.7468,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;4.3417,-2.0068,0;8.0638,-1.0752,0;7.5629,-1.9407,0;8.2461,-1.7584,0;3.1029,-2.5051,0;2.1029,-2.5041,0;2.6024,-3.0046,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;3.0309,1.7579,0;6.0808,-2.0062,0;-2.1823,4.7491,0;
Duplicates	CHEMBL106419
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106419.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106419.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106419.sdf