CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107790_p7 (8340)

Formula C₂₂H₂₃N₄O₂S

MW 407.51

InChIKey HPSPAJJKGOGMIN-XOZMNPTLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 4

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 2.77

logP 4.7321

PSA 107.11

MR 120.642

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 187.08814

PM7_Total_Energy_ev -4516.49338

PM7_Electronic_Energy_ev -37702.07231

PM7_Dipole_Debye 31.74391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.919

PM7_LUMO_Energy_ev -4.167

PM7_COSMO_Area_square_ang 417.44

PM7_COSMO_Volue_cubic_ang 474.98

PM7_Electron_Affinity_ev 4.167

PM7_Ionization_Energy_ev 9.919

PM7_Energy_Gap_ev 5.752

PM7_Global_Hardness_ev 2.876

PM7_Global_Softness_ev 0.3477051460361613

PM7_Chemical_Potential_ev -7.043

PM7_Electronigativity_ev 7.043

PM7_Back_Donation_Energy_ev -0.719

PM7_Electrophilicity_ev 8.623756780250348

OPENEYE_Name 3-[[4-(acridin-9-ylamino)phenyl]sulfamoyl]propylammonium

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

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

InChI 1/C22H22N4O2S/c23-14-5-15-29(27,28)26-17-12-10-16(11-13-17)24-22-18-6-1-3-8-20(18)25-21-9-4-2-7-19(21)22/h1-4,6-13,26H,5,14-15,23H2,(H,24,25)/p+1/fC22H23N4O2S/h23-24H/q+1

InChI_3D 1S/C22H22N4O2S/c23-14-5-15-29(27,28)26-17-12-10-16(11-13-17)24-22-18-6-1-3-8-20(18)25-21-9-4-2-7-19(21)22/h1-4,6-13,26H,5,14-15,23H2,(H,24,25)/p+1

AuxInfo 1/1/N:1,2,3,4,20,5,6,7,8,9,10,11,12,21,22,17,18,13,14,15,16,19,24,25,23,26,27,28,29/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(18,19)(20,21)(27,28)/F:m/E:m/CRV:29.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCNN+NNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;s20;s20;s15d16;s21;s17s19;s18;;;s22s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s24;s24;s25;s26;s24;/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;9.3149,3.1548,0;10.1822,2.6572,0;8.4475,3.6525,0;2.6038,-1.5046,0;11.0496,2.1595,0;2.5965,2.2567,0;6.7128,4.6479,0;8.0778,5.0176,0;7.0825,3.2829,0;7.5801,4.1502,0;-.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;9.5637,3.5885,0;9.066,2.7212,0;9.9334,2.2235,0;10.4311,3.0908,0;8.6963,4.0862,0;8.1987,3.2189,0;10.8007,1.7258,0;11.2984,2.5932,0;2.1628,2.5055,0;6.7114,5.1479,0;11.4832,1.9106,0;

Duplicates CHEMBL107790_p7;CHEMBL3273940_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107790_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107790_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107790_p7.sdf

Formula	C₂₂H₂₃N₄O₂S
MW	407.51
InChIKey	HPSPAJJKGOGMIN-XOZMNPTLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	4
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	2.77
logP	4.7321
PSA	107.11
MR	120.642
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	187.08814
PM7_Total_Energy_ev	-4516.49338
PM7_Electronic_Energy_ev	-37702.07231
PM7_Dipole_Debye	31.74391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.919
PM7_LUMO_Energy_ev	-4.167
PM7_COSMO_Area_square_ang	417.44
PM7_COSMO_Volue_cubic_ang	474.98
PM7_Electron_Affinity_ev	4.167
PM7_Ionization_Energy_ev	9.919
PM7_Energy_Gap_ev	5.752
PM7_Global_Hardness_ev	2.876
PM7_Global_Softness_ev	0.3477051460361613
PM7_Chemical_Potential_ev	-7.043
PM7_Electronigativity_ev	7.043
PM7_Back_Donation_Energy_ev	-0.719
PM7_Electrophilicity_ev	8.623756780250348
OPENEYE_Name	3-[[4-(acridin-9-ylamino)phenyl]sulfamoyl]propylammonium
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NS(=O)(=O)CCC[NH3+]
Canonical_SMILES	[NH3+]CCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C22H22N4O2S/c23-14-5-15-29(27,28)26-17-12-10-16(11-13-17)24-22-18-6-1-3-8-20(18)25-21-9-4-2-7-19(21)22/h1-4,6-13,26H,5,14-15,23H2,(H,24,25)/p+1/fC22H23N4O2S/h23-24H/q+1
InChI_3D	1S/C22H22N4O2S/c23-14-5-15-29(27,28)26-17-12-10-16(11-13-17)24-22-18-6-1-3-8-20(18)25-21-9-4-2-7-19(21)22/h1-4,6-13,26H,5,14-15,23H2,(H,24,25)/p+1
AuxInfo	1/1/N:1,2,3,4,20,5,6,7,8,9,10,11,12,21,22,17,18,13,14,15,16,19,24,25,23,26,27,28,29/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(18,19)(20,21)(27,28)/F:m/E:m/CRV:29.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCNN+NNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;s20;s20;s15d16;s21;s17s19;s18;;;s22s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s24;s24;s25;s26;s24;/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;9.3149,3.1548,0;10.1822,2.6572,0;8.4475,3.6525,0;2.6038,-1.5046,0;11.0496,2.1595,0;2.5965,2.2567,0;6.7128,4.6479,0;8.0778,5.0176,0;7.0825,3.2829,0;7.5801,4.1502,0;-.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;9.5637,3.5885,0;9.066,2.7212,0;9.9334,2.2235,0;10.4311,3.0908,0;8.6963,4.0862,0;8.1987,3.2189,0;10.8007,1.7258,0;11.2984,2.5932,0;2.1628,2.5055,0;6.7114,5.1479,0;11.4832,1.9106,0;
Duplicates	CHEMBL107790_p7;CHEMBL3273940_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107790_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107790_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107790_p7.sdf