CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104093_p7 (4233)

Formula C₂₁H₂₁N₄O₂S

MW 393.48

InChIKey VTZDGMMGVUAOBL-IWBRNEKDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

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 2.27

logP 4.1965

PSA 107.11

MR 113.461

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 169.78963

PM7_Total_Energy_ev -4367.39225

PM7_Electronic_Energy_ev -36084.04851

PM7_Dipole_Debye 21.28842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.392

PM7_LUMO_Energy_ev -3.664

PM7_COSMO_Area_square_ang 388.73

PM7_COSMO_Volue_cubic_ang 448.28

PM7_Electron_Affinity_ev 3.664

PM7_Ionization_Energy_ev 10.392

PM7_Energy_Gap_ev 6.728

PM7_Global_Hardness_ev 3.364

PM7_Global_Softness_ev 0.2972651605231867

PM7_Chemical_Potential_ev -7.028

PM7_Electronigativity_ev 7.028

PM7_Back_Donation_Energy_ev -0.841

PM7_Electrophilicity_ev 7.341376932223543

OPENEYE_Name 2-[[4-(acridin-9-ylamino)phenyl]sulfonylamino]ethylammonium

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)S(=O)(=O)NCC[NH3+]

Canonical_SMILES [NH3+]CCNS(=O)(=O)c1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C21H20N4O2S/c22-13-14-23-28(26,27)16-11-9-15(10-12-16)24-21-17-5-1-3-7-19(17)25-20-8-4-2-6-18(20)21/h1-12,23H,13-14,22H2,(H,24,25)/p+1/fC21H21N4O2S/h22,24H/q+1

InChI_3D 1S/C21H20N4O2S/c22-13-14-23-28(26,27)16-11-9-15(10-12-16)24-21-17-5-1-3-7-19(17)25-20-8-4-2-6-18(20)21/h1-12,23H,13-14,22H2,(H,24,25)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,20,21,17,19,13,14,15,16,18,23,25,24,22,26,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)(19,20)(26,27)/F:m/E:m/CRV:28.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNN+NNOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s13d14;s11d12;;s20;s15d16;s20;s17s18;s21;;;s19s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s23;s23;s24;s25;s23;/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;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;5.8481,4.1456,0;9.3122,4.1548,0;8.4448,4.6525,0;2.6038,-1.5046,0;10.1795,3.6572,0;2.5965,2.2567,0;7.5775,5.1502,0;6.2105,5.5126,0;7.2151,3.7832,0;6.7128,4.6479,0;-.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;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;9.561,4.5885,0;9.0633,3.7212,0;8.196,4.2188,0;8.6937,5.0862,0;10.4284,4.0908,0;9.9307,3.2235,0;2.1628,2.5055,0;7.5761,5.6502,0;10.6132,3.4083,0;

Duplicates CHEMBL104093_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104093_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104093_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104093_p7.sdf

Formula	C₂₁H₂₁N₄O₂S
MW	393.48
InChIKey	VTZDGMMGVUAOBL-IWBRNEKDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
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	2.27
logP	4.1965
PSA	107.11
MR	113.461
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	169.78963
PM7_Total_Energy_ev	-4367.39225
PM7_Electronic_Energy_ev	-36084.04851
PM7_Dipole_Debye	21.28842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.392
PM7_LUMO_Energy_ev	-3.664
PM7_COSMO_Area_square_ang	388.73
PM7_COSMO_Volue_cubic_ang	448.28
PM7_Electron_Affinity_ev	3.664
PM7_Ionization_Energy_ev	10.392
PM7_Energy_Gap_ev	6.728
PM7_Global_Hardness_ev	3.364
PM7_Global_Softness_ev	0.2972651605231867
PM7_Chemical_Potential_ev	-7.028
PM7_Electronigativity_ev	7.028
PM7_Back_Donation_Energy_ev	-0.841
PM7_Electrophilicity_ev	7.341376932223543
OPENEYE_Name	2-[[4-(acridin-9-ylamino)phenyl]sulfonylamino]ethylammonium
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)S(=O)(=O)NCC[NH3+]
Canonical_SMILES	[NH3+]CCNS(=O)(=O)c1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C21H20N4O2S/c22-13-14-23-28(26,27)16-11-9-15(10-12-16)24-21-17-5-1-3-7-19(17)25-20-8-4-2-6-18(20)21/h1-12,23H,13-14,22H2,(H,24,25)/p+1/fC21H21N4O2S/h22,24H/q+1
InChI_3D	1S/C21H20N4O2S/c22-13-14-23-28(26,27)16-11-9-15(10-12-16)24-21-17-5-1-3-7-19(17)25-20-8-4-2-6-18(20)21/h1-12,23H,13-14,22H2,(H,24,25)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,20,21,17,19,13,14,15,16,18,23,25,24,22,26,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)(19,20)(26,27)/F:m/E:m/CRV:28.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNN+NNOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s13d14;s11d12;;s20;s15d16;s20;s17s18;s21;;;s19s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s23;s23;s24;s25;s23;/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;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;5.8481,4.1456,0;9.3122,4.1548,0;8.4448,4.6525,0;2.6038,-1.5046,0;10.1795,3.6572,0;2.5965,2.2567,0;7.5775,5.1502,0;6.2105,5.5126,0;7.2151,3.7832,0;6.7128,4.6479,0;-.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;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;9.561,4.5885,0;9.0633,3.7212,0;8.196,4.2188,0;8.6937,5.0862,0;10.4284,4.0908,0;9.9307,3.2235,0;2.1628,2.5055,0;7.5761,5.6502,0;10.6132,3.4083,0;
Duplicates	CHEMBL104093_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104093_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104093_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104093_p7.sdf