CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106185_p7 (6495)

Formula C₂₄H₂₇N₄O₂S

MW 435.56

InChIKey GURXRFIJKVJSRY-JYZMKRBRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.75

logP 5.5123

PSA 107.11

MR 130.256

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 176.0355

PM7_Total_Energy_ev -4816.45633

PM7_Electronic_Energy_ev -41726.61383

PM7_Dipole_Debye 38.60481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.704

PM7_LUMO_Energy_ev -4.148

PM7_COSMO_Area_square_ang 457.42

PM7_COSMO_Volue_cubic_ang 518.68

PM7_Electron_Affinity_ev 4.148

PM7_Ionization_Energy_ev 9.704

PM7_Energy_Gap_ev 5.556

PM7_Global_Hardness_ev 2.778

PM7_Global_Softness_ev 0.3599712023038157

PM7_Chemical_Potential_ev -6.926

PM7_Electronigativity_ev 6.926

PM7_Back_Donation_Energy_ev -0.6945

PM7_Electrophilicity_ev 8.633814974802016

OPENEYE_Name 5-[[4-(acridin-9-ylamino)phenyl]sulfamoyl]pentylammonium

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NS(=O)(=O)CCCCC[NH3+]

Canonical_SMILES [NH3+]CCCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C24H26N4O2S/c25-16-6-1-7-17-31(29,30)28-19-14-12-18(13-15-19)26-24-20-8-2-4-10-22(20)27-23-11-5-3-9-21(23)24/h2-5,8-15,28H,1,6-7,16-17,25H2,(H,26,27)/p+1/fC24H27N4O2S/h25-26H/q+1

InChI_3D 1S/C24H26N4O2S/c25-16-6-1-7-17-31(29,30)28-19-14-12-18(13-15-19)26-24-20-8-2-4-10-22(20)27-23-11-5-3-9-21(23)24/h2-5,8-15,28H,1,6-7,16-17,25H2,(H,26,27)/p+1

AuxInfo 1/1/N:20,1,2,3,4,21,22,5,6,7,8,9,10,11,12,23,24,17,18,13,14,15,16,19,26,27,25,28,29,30,31/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15)(20,21)(22,23)(29,30)/F:m/E:m/CRV:31.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;s20;s20;s21;s22;s15d16;s23;s17s19;s18;;;s24s28d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s27;s28;s26;/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;10.8307,3.0339,0;11.6981,2.5362,0;9.9634,3.5316,0;12.5654,2.0385,0;9.096,4.0293,0;2.6038,-1.5046,0;13.4328,1.5408,0;2.5965,2.2567,0;7.3613,5.0246,0;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;11.0796,3.4676,0;10.5819,2.6002,0;11.4492,2.1025,0;11.9469,2.9699,0;10.2122,3.9653,0;9.7145,3.0979,0;12.3166,1.6049,0;12.8143,2.4722,0;9.3449,4.4629,0;8.8472,3.5956,0;13.184,1.1072,0;13.6816,1.9745,0;2.1628,2.5055,0;7.36,5.5246,0;13.8665,1.292,0;

Duplicates CHEMBL106185_p7;CHEMBL3273942_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106185_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106185_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106185_p7.sdf

Formula	C₂₄H₂₇N₄O₂S
MW	435.56
InChIKey	GURXRFIJKVJSRY-JYZMKRBRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.75
logP	5.5123
PSA	107.11
MR	130.256
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	176.0355
PM7_Total_Energy_ev	-4816.45633
PM7_Electronic_Energy_ev	-41726.61383
PM7_Dipole_Debye	38.60481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.704
PM7_LUMO_Energy_ev	-4.148
PM7_COSMO_Area_square_ang	457.42
PM7_COSMO_Volue_cubic_ang	518.68
PM7_Electron_Affinity_ev	4.148
PM7_Ionization_Energy_ev	9.704
PM7_Energy_Gap_ev	5.556
PM7_Global_Hardness_ev	2.778
PM7_Global_Softness_ev	0.3599712023038157
PM7_Chemical_Potential_ev	-6.926
PM7_Electronigativity_ev	6.926
PM7_Back_Donation_Energy_ev	-0.6945
PM7_Electrophilicity_ev	8.633814974802016
OPENEYE_Name	5-[[4-(acridin-9-ylamino)phenyl]sulfamoyl]pentylammonium
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NS(=O)(=O)CCCCC[NH3+]
Canonical_SMILES	[NH3+]CCCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C24H26N4O2S/c25-16-6-1-7-17-31(29,30)28-19-14-12-18(13-15-19)26-24-20-8-2-4-10-22(20)27-23-11-5-3-9-21(23)24/h2-5,8-15,28H,1,6-7,16-17,25H2,(H,26,27)/p+1/fC24H27N4O2S/h25-26H/q+1
InChI_3D	1S/C24H26N4O2S/c25-16-6-1-7-17-31(29,30)28-19-14-12-18(13-15-19)26-24-20-8-2-4-10-22(20)27-23-11-5-3-9-21(23)24/h2-5,8-15,28H,1,6-7,16-17,25H2,(H,26,27)/p+1
AuxInfo	1/1/N:20,1,2,3,4,21,22,5,6,7,8,9,10,11,12,23,24,17,18,13,14,15,16,19,26,27,25,28,29,30,31/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15)(20,21)(22,23)(29,30)/F:m/E:m/CRV:31.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;s20;s20;s21;s22;s15d16;s23;s17s19;s18;;;s24s28d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s27;s28;s26;/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;10.8307,3.0339,0;11.6981,2.5362,0;9.9634,3.5316,0;12.5654,2.0385,0;9.096,4.0293,0;2.6038,-1.5046,0;13.4328,1.5408,0;2.5965,2.2567,0;7.3613,5.0246,0;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;11.0796,3.4676,0;10.5819,2.6002,0;11.4492,2.1025,0;11.9469,2.9699,0;10.2122,3.9653,0;9.7145,3.0979,0;12.3166,1.6049,0;12.8143,2.4722,0;9.3449,4.4629,0;8.8472,3.5956,0;13.184,1.1072,0;13.6816,1.9745,0;2.1628,2.5055,0;7.36,5.5246,0;13.8665,1.292,0;
Duplicates	CHEMBL106185_p7;CHEMBL3273942_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106185_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106185_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106185_p7.sdf