CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107790_p0 (8339)

Formula C₂₂H₂₂N₄O₂S

MW 406.5

InChIKey HPSPAJJKGOGMIN-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 6.1492

PSA 105.49

MR 119.384

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.09178

PM7_Total_Energy_ev -4509.83417

PM7_Electronic_Energy_ev -37614.08082

PM7_Dipole_Debye 5.21422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.338

PM7_LUMO_Energy_ev -1.779

PM7_COSMO_Area_square_ang 410.81

PM7_COSMO_Volue_cubic_ang 475.91

PM7_Electron_Affinity_ev 1.779

PM7_Ionization_Energy_ev 8.338

PM7_Energy_Gap_ev 6.559

PM7_Global_Hardness_ev 3.2795

PM7_Global_Softness_ev 0.3049245311785333

PM7_Chemical_Potential_ev -5.0585

PM7_Electronigativity_ev 5.0585

PM7_Back_Donation_Energy_ev -0.819875

PM7_Electrophilicity_ev 3.9012688290898003

OPENEYE_Name ~{N}-[4-(acridin-9-ylamino)phenyl]-3-amino-propane-1-sulfonamide

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

Canonical_SMILES NCCCS(=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)/f/h24H

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)

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:51nCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHH/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;/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;9.9634,3.5316,0;10.8307,3.0339,0;9.096,4.0293,0;2.6038,-1.5046,0;11.6981,2.5362,0;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;10.2122,3.9653,0;9.7145,3.0979,0;10.5819,2.6002,0;11.0796,3.4676,0;9.3449,4.4629,0;8.8472,3.5956,0;11.6994,2.0362,0;12.1304,2.7874,0;2.1628,2.5055,0;7.36,5.5246,0;

Duplicates CHEMBL107790_p0;CHEMBL3273940_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107790_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107790_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107790_p0.sdf

Formula	C₂₂H₂₂N₄O₂S
MW	406.5
InChIKey	HPSPAJJKGOGMIN-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	6.1492
PSA	105.49
MR	119.384
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.09178
PM7_Total_Energy_ev	-4509.83417
PM7_Electronic_Energy_ev	-37614.08082
PM7_Dipole_Debye	5.21422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.338
PM7_LUMO_Energy_ev	-1.779
PM7_COSMO_Area_square_ang	410.81
PM7_COSMO_Volue_cubic_ang	475.91
PM7_Electron_Affinity_ev	1.779
PM7_Ionization_Energy_ev	8.338
PM7_Energy_Gap_ev	6.559
PM7_Global_Hardness_ev	3.2795
PM7_Global_Softness_ev	0.3049245311785333
PM7_Chemical_Potential_ev	-5.0585
PM7_Electronigativity_ev	5.0585
PM7_Back_Donation_Energy_ev	-0.819875
PM7_Electrophilicity_ev	3.9012688290898003
OPENEYE_Name	~{N}-[4-(acridin-9-ylamino)phenyl]-3-amino-propane-1-sulfonamide
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NS(=O)(=O)CCCN
Canonical_SMILES	NCCCS(=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)/f/h24H
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)
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:51nCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHH/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;/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;9.9634,3.5316,0;10.8307,3.0339,0;9.096,4.0293,0;2.6038,-1.5046,0;11.6981,2.5362,0;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;10.2122,3.9653,0;9.7145,3.0979,0;10.5819,2.6002,0;11.0796,3.4676,0;9.3449,4.4629,0;8.8472,3.5956,0;11.6994,2.0362,0;12.1304,2.7874,0;2.1628,2.5055,0;7.36,5.5246,0;
Duplicates	CHEMBL107790_p0;CHEMBL3273940_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107790_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107790_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107790_p0.sdf