CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110630 (11496)

Formula C₂₇H₂₂N₄O₃S

MW 482.56

InChIKey CLHVZPHFBNWAIA-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 1

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 4.14

logP 7.1906

PSA 108.57

MR 140.219

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.39954

PM7_Total_Energy_ev -5419.51244

PM7_Electronic_Energy_ev -50110.57392

PM7_Dipole_Debye 5.71083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.248

PM7_LUMO_Energy_ev -1.669

PM7_COSMO_Area_square_ang 439.58

PM7_COSMO_Volue_cubic_ang 567.85

PM7_Electron_Affinity_ev 1.669

PM7_Ionization_Energy_ev 8.248

PM7_Energy_Gap_ev 6.579

PM7_Global_Hardness_ev 3.2895

PM7_Global_Softness_ev 0.3039975680194558

PM7_Chemical_Potential_ev -4.9585

PM7_Electronigativity_ev 4.9585

PM7_Back_Donation_Energy_ev -0.822375

PM7_Electrophilicity_ev 3.7371518847849217

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

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NS(=O)(=O)c5ccc(cc5)NC(=O)C

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

InChI 1/C27H22N4O3S/c1-18(32)28-19-14-16-22(17-15-19)35(33,34)31-21-12-10-20(11-13-21)29-27-23-6-2-4-8-25(23)30-26-9-5-3-7-24(26)27/h2-17,31H,1H3,(H,28,32)(H,29,30)/f/h28-29H

InChI_3D 1S/C27H22N4O3S/c1-18(32)28-19-14-16-22(17-15-19)35(33,34)31-21-12-10-20(11-13-21)29-27-23-6-2-4-8-25(23)30-26-9-5-3-7-24(26)27/h2-17,31H,1H3,(H,28,32)(H,29,30)

AuxInfo 1/1/N:27,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,26,22,21,23,25,17,18,19,20,24,30,29,28,31,32,33,34,35/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(23,24)(25,26)(33,34)/F:m/E:m/CRV:35.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;;;d13;s14;d5;s6;d7s17;s8s18;s9d10;s13d14;s11d12;s17d18;s15d16;;s26;s19d20;s21s24;s22s26;s23;d26;;;s25s31d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s27;s29;s30;s31;/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;10.84,4.0288,0;9.9765,2.5239,0;9.9681,4.529,0;9.1046,3.0242,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;10.8397,3.0287,0;5.8481,4.1456,0;2.6012,.5067,0;9.096,4.0293,0;11.7098,1.531,0;12.5771,1.0334,0;2.6038,-1.5046,0;2.5965,2.2567,0;11.7071,2.531,0;7.3613,5.0246,0;10.8451,1.0287,0;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;11.2727,4.2793,0;9.9786,2.0239,0;9.9682,5.029,0;8.673,2.7717,0;12.3283,.5997,0;12.826,1.467,0;13.0108,.7845,0;2.1628,2.5055,0;12.1394,2.7822,0;7.36,5.5246,0;

Duplicates CHEMBL110630

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110630.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110630.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110630.sdf

Formula	C₂₇H₂₂N₄O₃S
MW	482.56
InChIKey	CLHVZPHFBNWAIA-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	1
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	4.14
logP	7.1906
PSA	108.57
MR	140.219
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.39954
PM7_Total_Energy_ev	-5419.51244
PM7_Electronic_Energy_ev	-50110.57392
PM7_Dipole_Debye	5.71083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.248
PM7_LUMO_Energy_ev	-1.669
PM7_COSMO_Area_square_ang	439.58
PM7_COSMO_Volue_cubic_ang	567.85
PM7_Electron_Affinity_ev	1.669
PM7_Ionization_Energy_ev	8.248
PM7_Energy_Gap_ev	6.579
PM7_Global_Hardness_ev	3.2895
PM7_Global_Softness_ev	0.3039975680194558
PM7_Chemical_Potential_ev	-4.9585
PM7_Electronigativity_ev	4.9585
PM7_Back_Donation_Energy_ev	-0.822375
PM7_Electrophilicity_ev	3.7371518847849217
OPENEYE_Name	~{N}-[4-[[4-(acridin-9-ylamino)phenyl]sulfamoyl]phenyl]acetamide
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NS(=O)(=O)c5ccc(cc5)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C27H22N4O3S/c1-18(32)28-19-14-16-22(17-15-19)35(33,34)31-21-12-10-20(11-13-21)29-27-23-6-2-4-8-25(23)30-26-9-5-3-7-24(26)27/h2-17,31H,1H3,(H,28,32)(H,29,30)/f/h28-29H
InChI_3D	1S/C27H22N4O3S/c1-18(32)28-19-14-16-22(17-15-19)35(33,34)31-21-12-10-20(11-13-21)29-27-23-6-2-4-8-25(23)30-26-9-5-3-7-24(26)27/h2-17,31H,1H3,(H,28,32)(H,29,30)
AuxInfo	1/1/N:27,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,26,22,21,23,25,17,18,19,20,24,30,29,28,31,32,33,34,35/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(23,24)(25,26)(33,34)/F:m/E:m/CRV:35.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;;;d13;s14;d5;s6;d7s17;s8s18;s9d10;s13d14;s11d12;s17d18;s15d16;;s26;s19d20;s21s24;s22s26;s23;d26;;;s25s31d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s27;s29;s30;s31;/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;10.84,4.0288,0;9.9765,2.5239,0;9.9681,4.529,0;9.1046,3.0242,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;10.8397,3.0287,0;5.8481,4.1456,0;2.6012,.5067,0;9.096,4.0293,0;11.7098,1.531,0;12.5771,1.0334,0;2.6038,-1.5046,0;2.5965,2.2567,0;11.7071,2.531,0;7.3613,5.0246,0;10.8451,1.0287,0;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;11.2727,4.2793,0;9.9786,2.0239,0;9.9682,5.029,0;8.673,2.7717,0;12.3283,.5997,0;12.826,1.467,0;13.0108,.7845,0;2.1628,2.5055,0;12.1394,2.7822,0;7.36,5.5246,0;
Duplicates	CHEMBL110630
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110630.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110630.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110630.sdf