CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105990 (6269)

Formula C₂₄H₂₄N₄O₃S

MW 448.54

InChIKey PFVUSUOWGJLXLN-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 5.5784

PSA 99.78

MR 129.386

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.53378

PM7_Total_Energy_ev -5078.08221

PM7_Electronic_Energy_ev -44046.4709

PM7_Dipole_Debye 6.12893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.34

PM7_LUMO_Energy_ev -1.784

PM7_COSMO_Area_square_ang 448.55

PM7_COSMO_Volue_cubic_ang 521.21

PM7_Electron_Affinity_ev 1.784

PM7_Ionization_Energy_ev 8.34

PM7_Energy_Gap_ev 6.556

PM7_Global_Hardness_ev 3.278

PM7_Global_Softness_ev 0.3050640634533252

PM7_Chemical_Potential_ev -5.062

PM7_Electronigativity_ev 5.062

PM7_Back_Donation_Energy_ev -0.8195

PM7_Electrophilicity_ev 3.908456985967053

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

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

Canonical_SMILES CC(=O)N(CCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2)C

InChI 1/C24H24N4O3S/c1-17(29)28(2)15-16-32(30,31)27-19-13-11-18(12-14-19)25-24-20-7-3-5-9-22(20)26-23-10-6-4-8-21(23)24/h3-14,27H,15-16H2,1-2H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H24N4O3S/c1-17(29)28(2)15-16-32(30,31)27-19-13-11-18(12-14-19)25-24-20-7-3-5-9-22(20)26-23-10-6-4-8-21(23)24/h3-14,27H,15-16H2,1-2H3,(H,25,26)

AuxInfo 1/1/N:21,22,1,2,3,4,5,6,7,8,9,10,11,12,23,24,20,17,18,13,14,15,16,19,26,25,27,28,29,30,31,32/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(20,21)(22,23)(30,31)/F:m/E:m/CRV:32.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;s20;;;s23;s15d16;s17s19;s18;s20s22s23;d20;;;s24s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;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;11.6954,3.5362,0;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;11.9466,3.1039,0;11.4443,3.9686,0;12.1278,3.7874,0;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;

Duplicates CHEMBL105990;CHEMBL3277422_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105990.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105990.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105990.sdf

Formula	C₂₄H₂₄N₄O₃S
MW	448.54
InChIKey	PFVUSUOWGJLXLN-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	5.5784
PSA	99.78
MR	129.386
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.53378
PM7_Total_Energy_ev	-5078.08221
PM7_Electronic_Energy_ev	-44046.4709
PM7_Dipole_Debye	6.12893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.34
PM7_LUMO_Energy_ev	-1.784
PM7_COSMO_Area_square_ang	448.55
PM7_COSMO_Volue_cubic_ang	521.21
PM7_Electron_Affinity_ev	1.784
PM7_Ionization_Energy_ev	8.34
PM7_Energy_Gap_ev	6.556
PM7_Global_Hardness_ev	3.278
PM7_Global_Softness_ev	0.3050640634533252
PM7_Chemical_Potential_ev	-5.062
PM7_Electronigativity_ev	5.062
PM7_Back_Donation_Energy_ev	-0.8195
PM7_Electrophilicity_ev	3.908456985967053
OPENEYE_Name	~{N}-[2-[[4-(acridin-9-ylamino)phenyl]sulfamoyl]ethyl]-~{N}-methyl-acetamide
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NS(=O)(=O)CCN(C(=O)C)C
Canonical_SMILES	CC(=O)N(CCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2)C
InChI	1/C24H24N4O3S/c1-17(29)28(2)15-16-32(30,31)27-19-13-11-18(12-14-19)25-24-20-7-3-5-9-22(20)26-23-10-6-4-8-21(23)24/h3-14,27H,15-16H2,1-2H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H24N4O3S/c1-17(29)28(2)15-16-32(30,31)27-19-13-11-18(12-14-19)25-24-20-7-3-5-9-22(20)26-23-10-6-4-8-21(23)24/h3-14,27H,15-16H2,1-2H3,(H,25,26)
AuxInfo	1/1/N:21,22,1,2,3,4,5,6,7,8,9,10,11,12,23,24,20,17,18,13,14,15,16,19,26,25,27,28,29,30,31,32/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(20,21)(22,23)(30,31)/F:m/E:m/CRV:32.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;s20;;;s23;s15d16;s17s19;s18;s20s22s23;d20;;;s24s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;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;11.6954,3.5362,0;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;11.9466,3.1039,0;11.4443,3.9686,0;12.1278,3.7874,0;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;
Duplicates	CHEMBL105990;CHEMBL3277422_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105990.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105990.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105990.sdf