CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185423_p7 (2527208)

Formula C₂₃H₂₆N₃O₂S

MW 408.54

InChIKey FRJVBTKGXGSSHD-GBBDBAFZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.41

logP 3.8234

PSA 90.88

MR 121.095

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.17864

PM7_Total_Energy_ev -4495.43418

PM7_Electronic_Energy_ev -38541.17402

PM7_Dipole_Debye 17.94611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.159

PM7_LUMO_Energy_ev -3.863

PM7_COSMO_Area_square_ang 422.5

PM7_COSMO_Volue_cubic_ang 504.95

PM7_Electron_Affinity_ev 3.863

PM7_Ionization_Energy_ev 11.159

PM7_Energy_Gap_ev 7.296

PM7_Global_Hardness_ev 3.648

PM7_Global_Softness_ev 0.2741228070175439

PM7_Chemical_Potential_ev -7.511

PM7_Electronigativity_ev 7.511

PM7_Back_Donation_Energy_ev -0.912

PM7_Electrophilicity_ev 7.732335663377193

OPENEYE_Name diethyl-[[2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]phenyl]methyl]ammonium

SMILES c1ccc(c(c1)C[NH+](CC)CC)NC(=O)c2cccc(c2)NC(=O)c3cccs3

Canonical_SMILES CC[NH+](Cc1ccccc1NC(=O)c1cccc(c1)NC(=O)c1cccs1)CC

InChI 1/C23H25N3O2S/c1-3-26(4-2)16-18-9-5-6-12-20(18)25-22(27)17-10-7-11-19(15-17)24-23(28)21-13-8-14-29-21/h5-15H,3-4,16H2,1-2H3,(H,24,28)(H,25,27)/p+1/fC23H26N3O2S/h24-26H/q+1

InChI_3D 1S/C23H25N3O2S/c1-3-26(4-2)16-18-9-5-6-12-20(18)25-22(27)17-10-7-11-19(15-17)24-23(28)21-13-8-14-29-21/h5-15H,3-4,16H2,1-2H3,(H,24,28)(H,25,27)/p+1

AuxInfo 1/1/N:19,20,22,23,1,2,3,4,6,5,8,7,9,11,10,21,12,13,14,15,16,17,18,25,24,26,27,28,29/E:(1,2)(3,4)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s2;s3;s4;;d4;s5d10;d6;d8s10;d7s13;d9;s12;s16;;;s13;s19;s20;s15s17;s14s18;s21s22s23;d17;d18;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;/rC:4.8599,9.1607,0;5.6031,8.4916,0;5.132,2.1851,0;;5.3384,3.1636,0;3.9071,8.8572,0;5.3913,7.509,0;4.1755,1.8758,0;1.0015,0,0;3.6417,3.5267,0;-.3065,.9518,0;4.5982,3.8359,0;3.6953,7.8745,0;3.4256,2.545,0;4.4363,7.1954,0;1.3133,.9518,0;4.9669,5.5466,0;2.2648,1.2595,0;2.3966,5.3619,0;1.1826,9.1732,0;2.7425,7.571,0;2.0931,6.3147,0;1.4861,8.2204,0;4.2256,6.2179,0;2.4741,2.2373,0;1.7896,7.2675,0;5.9188,5.8529,0;3.007,.5893,0;.5008,1.5426,0;4.9653,9.6495,0;6.0789,8.6454,0;5.5036,1.8506,0;-.2944,-.4041,0;5.8142,3.3174,0;3.537,9.1933,0;5.763,7.1744,0;4.0723,1.3866,0;1.2949,-.4049,0;3.2716,3.8628,0;-.7821,1.1061,0;2.873,5.5136,0;1.9202,5.2101,0;2.5484,4.8855,0;.7062,9.0215,0;1.6591,9.325,0;1.0309,9.6496,0;2.8942,7.0946,0;2.5907,8.0475,0;1.6167,6.163,0;2.5695,6.4665,0;1.9626,8.3721,0;1.0097,8.0686,0;3.7497,6.0647,0;2.103,2.5724,0;1.3132,7.1158,0;

Duplicates CHEMBL5185423_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185423_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185423_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185423_p7.sdf

Formula	C₂₃H₂₆N₃O₂S
MW	408.54
InChIKey	FRJVBTKGXGSSHD-GBBDBAFZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.41
logP	3.8234
PSA	90.88
MR	121.095
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.17864
PM7_Total_Energy_ev	-4495.43418
PM7_Electronic_Energy_ev	-38541.17402
PM7_Dipole_Debye	17.94611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.159
PM7_LUMO_Energy_ev	-3.863
PM7_COSMO_Area_square_ang	422.5
PM7_COSMO_Volue_cubic_ang	504.95
PM7_Electron_Affinity_ev	3.863
PM7_Ionization_Energy_ev	11.159
PM7_Energy_Gap_ev	7.296
PM7_Global_Hardness_ev	3.648
PM7_Global_Softness_ev	0.2741228070175439
PM7_Chemical_Potential_ev	-7.511
PM7_Electronigativity_ev	7.511
PM7_Back_Donation_Energy_ev	-0.912
PM7_Electrophilicity_ev	7.732335663377193
OPENEYE_Name	diethyl-[[2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]phenyl]methyl]ammonium
SMILES	c1ccc(c(c1)C[NH+](CC)CC)NC(=O)c2cccc(c2)NC(=O)c3cccs3
Canonical_SMILES	CC[NH+](Cc1ccccc1NC(=O)c1cccc(c1)NC(=O)c1cccs1)CC
InChI	1/C23H25N3O2S/c1-3-26(4-2)16-18-9-5-6-12-20(18)25-22(27)17-10-7-11-19(15-17)24-23(28)21-13-8-14-29-21/h5-15H,3-4,16H2,1-2H3,(H,24,28)(H,25,27)/p+1/fC23H26N3O2S/h24-26H/q+1
InChI_3D	1S/C23H25N3O2S/c1-3-26(4-2)16-18-9-5-6-12-20(18)25-22(27)17-10-7-11-19(15-17)24-23(28)21-13-8-14-29-21/h5-15H,3-4,16H2,1-2H3,(H,24,28)(H,25,27)/p+1
AuxInfo	1/1/N:19,20,22,23,1,2,3,4,6,5,8,7,9,11,10,21,12,13,14,15,16,17,18,25,24,26,27,28,29/E:(1,2)(3,4)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s2;s3;s4;;d4;s5d10;d6;d8s10;d7s13;d9;s12;s16;;;s13;s19;s20;s15s17;s14s18;s21s22s23;d17;d18;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;/rC:4.8599,9.1607,0;5.6031,8.4916,0;5.132,2.1851,0;;5.3384,3.1636,0;3.9071,8.8572,0;5.3913,7.509,0;4.1755,1.8758,0;1.0015,0,0;3.6417,3.5267,0;-.3065,.9518,0;4.5982,3.8359,0;3.6953,7.8745,0;3.4256,2.545,0;4.4363,7.1954,0;1.3133,.9518,0;4.9669,5.5466,0;2.2648,1.2595,0;2.3966,5.3619,0;1.1826,9.1732,0;2.7425,7.571,0;2.0931,6.3147,0;1.4861,8.2204,0;4.2256,6.2179,0;2.4741,2.2373,0;1.7896,7.2675,0;5.9188,5.8529,0;3.007,.5893,0;.5008,1.5426,0;4.9653,9.6495,0;6.0789,8.6454,0;5.5036,1.8506,0;-.2944,-.4041,0;5.8142,3.3174,0;3.537,9.1933,0;5.763,7.1744,0;4.0723,1.3866,0;1.2949,-.4049,0;3.2716,3.8628,0;-.7821,1.1061,0;2.873,5.5136,0;1.9202,5.2101,0;2.5484,4.8855,0;.7062,9.0215,0;1.6591,9.325,0;1.0309,9.6496,0;2.8942,7.0946,0;2.5907,8.0475,0;1.6167,6.163,0;2.5695,6.4665,0;1.9626,8.3721,0;1.0097,8.0686,0;3.7497,6.0647,0;2.103,2.5724,0;1.3132,7.1158,0;
Duplicates	CHEMBL5185423_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185423_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185423_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185423_p7.sdf