CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106735 (7140)

Formula C₂₃H₂₂N₄O₃S

MW 434.51

InChIKey MVRWKMNDFGGSIA-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 5.6271

PSA 108.57

MR 124.485

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.44181

PM7_Total_Energy_ev -4928.39422

PM7_Electronic_Energy_ev -41802.77745

PM7_Dipole_Debye 4.43577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.317

PM7_LUMO_Energy_ev -1.722

PM7_COSMO_Area_square_ang 429.19

PM7_COSMO_Volue_cubic_ang 498.96

PM7_Electron_Affinity_ev 1.722

PM7_Ionization_Energy_ev 8.317

PM7_Energy_Gap_ev 6.595

PM7_Global_Hardness_ev 3.2975

PM7_Global_Softness_ev 0.3032600454890068

PM7_Chemical_Potential_ev -5.0195

PM7_Electronigativity_ev 5.0195

PM7_Back_Donation_Energy_ev -0.824375

PM7_Electrophilicity_ev 3.820376080363912

OPENEYE_Name ~{N}-[2-[[4-(acridin-9-ylamino)phenyl]sulfamoyl]ethyl]acetamide

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NS(=O)(=O)CCNC(=O)C

Canonical_SMILES CC(=O)NCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C23H22N4O3S/c1-16(28)24-14-15-31(29,30)27-18-12-10-17(11-13-18)25-23-19-6-2-4-8-21(19)26-22-9-5-3-7-20(22)23/h2-13,27H,14-15H2,1H3,(H,24,28)(H,25,26)/f/h24-25H

InChI_3D 1S/C23H22N4O3S/c1-16(28)24-14-15-31(29,30)27-18-12-10-17(11-13-18)25-23-19-6-2-4-8-21(19)26-22-9-5-3-7-20(22)23/h2-13,27H,14-15H2,1H3,(H,24,28)(H,25,26)

AuxInfo 1/1/N:21,1,2,3,4,5,6,7,8,9,10,11,12,22,23,20,17,18,13,14,15,16,19,27,25,24,26,28,29,30,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(19,20)(21,22)(29,30)/F:m/E:m/CRV:31.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;s20;;s22;s15d16;s17s19;s18;s20s22;d20;;;s23s26d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;s25;s26;s27;/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;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;10.8334,2.0339,0;11.7008,1.5362,0;9.9634,3.5316,0;9.096,4.0293,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;10.8307,3.0339,0;9.9687,1.5316,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;-.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;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;11.4519,1.1025,0;11.9496,1.9699,0;12.1344,1.2874,0;9.7145,3.0979,0;10.2122,3.9653,0;9.3449,4.4629,0;8.8472,3.5956,0;2.1628,2.5055,0;7.36,5.5246,0;11.2631,3.2851,0;

Duplicates CHEMBL106735;CHEMBL3277417_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106735.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106735.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106735.sdf

Formula	C₂₃H₂₂N₄O₃S
MW	434.51
InChIKey	MVRWKMNDFGGSIA-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	5.6271
PSA	108.57
MR	124.485
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.44181
PM7_Total_Energy_ev	-4928.39422
PM7_Electronic_Energy_ev	-41802.77745
PM7_Dipole_Debye	4.43577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.317
PM7_LUMO_Energy_ev	-1.722
PM7_COSMO_Area_square_ang	429.19
PM7_COSMO_Volue_cubic_ang	498.96
PM7_Electron_Affinity_ev	1.722
PM7_Ionization_Energy_ev	8.317
PM7_Energy_Gap_ev	6.595
PM7_Global_Hardness_ev	3.2975
PM7_Global_Softness_ev	0.3032600454890068
PM7_Chemical_Potential_ev	-5.0195
PM7_Electronigativity_ev	5.0195
PM7_Back_Donation_Energy_ev	-0.824375
PM7_Electrophilicity_ev	3.820376080363912
OPENEYE_Name	~{N}-[2-[[4-(acridin-9-ylamino)phenyl]sulfamoyl]ethyl]acetamide
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NS(=O)(=O)CCNC(=O)C
Canonical_SMILES	CC(=O)NCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C23H22N4O3S/c1-16(28)24-14-15-31(29,30)27-18-12-10-17(11-13-18)25-23-19-6-2-4-8-21(19)26-22-9-5-3-7-20(22)23/h2-13,27H,14-15H2,1H3,(H,24,28)(H,25,26)/f/h24-25H
InChI_3D	1S/C23H22N4O3S/c1-16(28)24-14-15-31(29,30)27-18-12-10-17(11-13-18)25-23-19-6-2-4-8-21(19)26-22-9-5-3-7-20(22)23/h2-13,27H,14-15H2,1H3,(H,24,28)(H,25,26)
AuxInfo	1/1/N:21,1,2,3,4,5,6,7,8,9,10,11,12,22,23,20,17,18,13,14,15,16,19,27,25,24,26,28,29,30,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(19,20)(21,22)(29,30)/F:m/E:m/CRV:31.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;s20;;s22;s15d16;s17s19;s18;s20s22;d20;;;s23s26d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;s25;s26;s27;/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;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;10.8334,2.0339,0;11.7008,1.5362,0;9.9634,3.5316,0;9.096,4.0293,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;10.8307,3.0339,0;9.9687,1.5316,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;-.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;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;11.4519,1.1025,0;11.9496,1.9699,0;12.1344,1.2874,0;9.7145,3.0979,0;10.2122,3.9653,0;9.3449,4.4629,0;8.8472,3.5956,0;2.1628,2.5055,0;7.36,5.5246,0;11.2631,3.2851,0;
Duplicates	CHEMBL106735;CHEMBL3277417_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106735.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106735.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106735.sdf