CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106642_p7_t0 (7025)

Formula C₂₂H₂₁N₄O₄S

MW 437.49

InChIKey VMUWBRPSKWLVGH-DDHSNXGYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 5.1008

PSA 146.51

MR 121.289

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.33944

PM7_Total_Energy_ev -5081.62453

PM7_Electronic_Energy_ev -43071.3024

PM7_Dipole_Debye 12.11322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.781

PM7_LUMO_Energy_ev -4.875

PM7_COSMO_Area_square_ang 419.71

PM7_COSMO_Volue_cubic_ang 490.44

PM7_Electron_Affinity_ev 4.875

PM7_Ionization_Energy_ev 11.781

PM7_Energy_Gap_ev 6.906

PM7_Global_Hardness_ev 3.453

PM7_Global_Softness_ev 0.2896032435563278

PM7_Chemical_Potential_ev -8.328

PM7_Electronigativity_ev 8.328

PM7_Back_Donation_Energy_ev -0.86325

PM7_Electrophilicity_ev 10.042801042571677

OPENEYE_Name (~{E})-(2-carbamoyl-10~{H}-acridin-9-ylidene)-[4-(methanesulfonamido)-2-methoxy-phenyl]ammonium

SMILES c1ccc2c(c1)c(=[NH+]c3ccc(cc3OC)NS(=O)(=O)C)c4cc(ccc4[nH]2)C(=O)N

Canonical_SMILES COc1cc(ccc1/[NH]=c/1c2ccccc2[nH]c2c1cc(cc2)C(=O)N)NS(=O)(=O)C

InChI 1/C22H20N4O4S/c1-30-20-12-14(26-31(2,28)29)8-10-19(20)25-21-15-5-3-4-6-17(15)24-18-9-7-13(22(23)27)11-16(18)21/h3-12,26H,1-2H3,(H2,23,27)(H,24,25)/p+1/fC22H21N4O4S/h24-25H,23H2/q+1

InChI_3D 1S/C22H21N4O4S/c1-30-20-12-14(26-31(2,28)29)8-10-19(20)25-21-15-5-3-4-6-17(15)24-18-9-7-13(22(23)27)11-16(18)21/h3-12,24-26H,1-2H3,(H2,23,27)/b25-21+

AuxInfo 1/1/N:21,22,1,2,3,6,4,8,7,5,9,10,13,17,11,12,15,16,14,18,19,20,25,24,23,26,27,28,29,30,31/E:(28,29)/F:m/E:m/CRV:31.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;d5;;;d3;s9;s4d9;s5;d6s11;s7d12;s8d10;s10d14;s11s12;s13;;;s14w19;s15s16;s20;s17;d20;;;s18s21;s22s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s24;s25;s25;s26;s23;/rC:;0,-1.0057,0;.8679,.5079,0;5.2158,-1.0053,0;.211,2.6202,0;.8679,-1.5033,0;4.3422,-1.5068,0;-.6565,3.1178,0;4.3415,.5094,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;5.2154,.0028,0;1.0786,3.1276,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.665,4.1178,0;1.0789,4.1328,0;2.6012,.5067,0;6.0818,.5022,0;1.9365,5.6376,0;-2.2008,6.982,0;2.5965,2.2567,0;2.6038,-1.5046,0;6.9475,.0016,0;-2.1867,4.9821,0;6.0824,1.5022,0;-3.1937,5.975,0;-1.1938,5.9891,0;1.9421,4.6376,0;-2.1937,5.982,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;5.6486,-1.2557,0;.213,2.1202,0;.8677,-2.0033,0;4.3417,-2.0068,0;-1.0881,2.8654,0;4.3406,1.0094,0;.1984,5.1253,0;2.4365,5.6404,0;1.4365,5.6348,0;1.9337,6.1376,0;-1.7008,6.9856,0;-2.7008,6.9785,0;-2.2044,7.482,0;2.6033,-2.0046,0;6.9471,-.4984,0;7.3806,.2513,0;-2.6179,4.729,0;3.0289,2.5078,0;

Duplicates CHEMBL106642_p7_t0;CHEMBL1204316_m2_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106642_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106642_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106642_p7_t0.sdf

Formula	C₂₂H₂₁N₄O₄S
MW	437.49
InChIKey	VMUWBRPSKWLVGH-DDHSNXGYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	5.1008
PSA	146.51
MR	121.289
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.33944
PM7_Total_Energy_ev	-5081.62453
PM7_Electronic_Energy_ev	-43071.3024
PM7_Dipole_Debye	12.11322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.781
PM7_LUMO_Energy_ev	-4.875
PM7_COSMO_Area_square_ang	419.71
PM7_COSMO_Volue_cubic_ang	490.44
PM7_Electron_Affinity_ev	4.875
PM7_Ionization_Energy_ev	11.781
PM7_Energy_Gap_ev	6.906
PM7_Global_Hardness_ev	3.453
PM7_Global_Softness_ev	0.2896032435563278
PM7_Chemical_Potential_ev	-8.328
PM7_Electronigativity_ev	8.328
PM7_Back_Donation_Energy_ev	-0.86325
PM7_Electrophilicity_ev	10.042801042571677
OPENEYE_Name	(~{E})-(2-carbamoyl-10~{H}-acridin-9-ylidene)-[4-(methanesulfonamido)-2-methoxy-phenyl]ammonium
SMILES	c1ccc2c(c1)c(=[NH+]c3ccc(cc3OC)NS(=O)(=O)C)c4cc(ccc4[nH]2)C(=O)N
Canonical_SMILES	COc1cc(ccc1/[NH]=c/1c2ccccc2[nH]c2c1cc(cc2)C(=O)N)NS(=O)(=O)C
InChI	1/C22H20N4O4S/c1-30-20-12-14(26-31(2,28)29)8-10-19(20)25-21-15-5-3-4-6-17(15)24-18-9-7-13(22(23)27)11-16(18)21/h3-12,26H,1-2H3,(H2,23,27)(H,24,25)/p+1/fC22H21N4O4S/h24-25H,23H2/q+1
InChI_3D	1S/C22H21N4O4S/c1-30-20-12-14(26-31(2,28)29)8-10-19(20)25-21-15-5-3-4-6-17(15)24-18-9-7-13(22(23)27)11-16(18)21/h3-12,24-26H,1-2H3,(H2,23,27)/b25-21+
AuxInfo	1/1/N:21,22,1,2,3,6,4,8,7,5,9,10,13,17,11,12,15,16,14,18,19,20,25,24,23,26,27,28,29,30,31/E:(28,29)/F:m/E:m/CRV:31.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;d5;;;d3;s9;s4d9;s5;d6s11;s7d12;s8d10;s10d14;s11s12;s13;;;s14w19;s15s16;s20;s17;d20;;;s18s21;s22s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s24;s25;s25;s26;s23;/rC:;0,-1.0057,0;.8679,.5079,0;5.2158,-1.0053,0;.211,2.6202,0;.8679,-1.5033,0;4.3422,-1.5068,0;-.6565,3.1178,0;4.3415,.5094,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;5.2154,.0028,0;1.0786,3.1276,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.665,4.1178,0;1.0789,4.1328,0;2.6012,.5067,0;6.0818,.5022,0;1.9365,5.6376,0;-2.2008,6.982,0;2.5965,2.2567,0;2.6038,-1.5046,0;6.9475,.0016,0;-2.1867,4.9821,0;6.0824,1.5022,0;-3.1937,5.975,0;-1.1938,5.9891,0;1.9421,4.6376,0;-2.1937,5.982,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;5.6486,-1.2557,0;.213,2.1202,0;.8677,-2.0033,0;4.3417,-2.0068,0;-1.0881,2.8654,0;4.3406,1.0094,0;.1984,5.1253,0;2.4365,5.6404,0;1.4365,5.6348,0;1.9337,6.1376,0;-1.7008,6.9856,0;-2.7008,6.9785,0;-2.2044,7.482,0;2.6033,-2.0046,0;6.9471,-.4984,0;7.3806,.2513,0;-2.6179,4.729,0;3.0289,2.5078,0;
Duplicates	CHEMBL106642_p7_t0;CHEMBL1204316_m2_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106642_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106642_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106642_p7_t0.sdf