CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185423_p0 (2527207)

Formula C₂₃H₂₅N₃O₂S

MW 407.53

InChIKey FRJVBTKGXGSSHD-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.41

logP 5.2405

PSA 89.68

MR 119.837

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.71384

PM7_Total_Energy_ev -4488.01722

PM7_Electronic_Energy_ev -39552.32864

PM7_Dipole_Debye 8.16814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.663

PM7_LUMO_Energy_ev -1.353

PM7_COSMO_Area_square_ang 399.49

PM7_COSMO_Volue_cubic_ang 501.03

PM7_Electron_Affinity_ev 1.353

PM7_Ionization_Energy_ev 8.663

PM7_Energy_Gap_ev 7.31

PM7_Global_Hardness_ev 3.655

PM7_Global_Softness_ev 0.27359781121751026

PM7_Chemical_Potential_ev -5.008

PM7_Electronigativity_ev 5.008

PM7_Back_Donation_Energy_ev -0.91375

PM7_Electrophilicity_ev 3.4309253077975375

OPENEYE_Name ~{N}-[3-[[2-(diethylaminomethyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide

SMILES c1ccc(c(c1)CN(CC)CC)NC(=O)c2cccc(c2)NC(=O)c3cccs3

Canonical_SMILES CCN(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)/f/h24-25H

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)

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:54nCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.3951,8.0626,0;5.4422,7.7591,0;5.132,2.1851,0;;5.3384,3.1636,0;7.1383,7.3935,0;5.2304,6.7764,0;4.1755,1.8758,0;1.0015,0,0;3.6417,3.5267,0;-.3065,.9518,0;4.5982,3.8359,0;6.9265,6.4109,0;3.4256,2.545,0;5.9715,6.0973,0;1.3133,.9518,0;4.8089,4.8135,0;2.2648,1.2595,0;10.315,5.691,0;7.9973,3.1164,0;7.6697,5.7418,0;9.3639,5.3819,0;8.2051,4.0946,0;5.7608,5.1198,0;2.4741,2.2373,0;8.4129,5.0727,0;4.0676,5.4847,0;3.007,.5893,0;.5008,1.5426,0;6.5004,8.5514,0;5.0721,8.0952,0;5.5036,1.8506,0;-.2944,-.4041,0;5.8142,3.3174,0;7.614,7.5473,0;4.754,6.6247,0;4.0723,1.3866,0;1.2949,-.4049,0;3.2716,3.8628,0;-.7821,1.1061,0;10.1604,6.1665,0;10.4695,5.2154,0;10.7905,5.8455,0;8.4864,3.0125,0;7.5082,3.2203,0;7.8934,2.6273,0;8.0042,6.1134,0;7.3352,5.3702,0;9.5185,4.9063,0;9.2094,5.8574,0;7.716,4.1985,0;8.6942,3.9907,0;6.1314,4.7842,0;2.103,2.5724,0;

Duplicates CHEMBL5185423_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185423_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185423_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185423_p0.sdf

Formula	C₂₃H₂₅N₃O₂S
MW	407.53
InChIKey	FRJVBTKGXGSSHD-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.41
logP	5.2405
PSA	89.68
MR	119.837
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.71384
PM7_Total_Energy_ev	-4488.01722
PM7_Electronic_Energy_ev	-39552.32864
PM7_Dipole_Debye	8.16814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.663
PM7_LUMO_Energy_ev	-1.353
PM7_COSMO_Area_square_ang	399.49
PM7_COSMO_Volue_cubic_ang	501.03
PM7_Electron_Affinity_ev	1.353
PM7_Ionization_Energy_ev	8.663
PM7_Energy_Gap_ev	7.31
PM7_Global_Hardness_ev	3.655
PM7_Global_Softness_ev	0.27359781121751026
PM7_Chemical_Potential_ev	-5.008
PM7_Electronigativity_ev	5.008
PM7_Back_Donation_Energy_ev	-0.91375
PM7_Electrophilicity_ev	3.4309253077975375
OPENEYE_Name	~{N}-[3-[[2-(diethylaminomethyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
SMILES	c1ccc(c(c1)CN(CC)CC)NC(=O)c2cccc(c2)NC(=O)c3cccs3
Canonical_SMILES	CCN(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)/f/h24-25H
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)
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:54nCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.3951,8.0626,0;5.4422,7.7591,0;5.132,2.1851,0;;5.3384,3.1636,0;7.1383,7.3935,0;5.2304,6.7764,0;4.1755,1.8758,0;1.0015,0,0;3.6417,3.5267,0;-.3065,.9518,0;4.5982,3.8359,0;6.9265,6.4109,0;3.4256,2.545,0;5.9715,6.0973,0;1.3133,.9518,0;4.8089,4.8135,0;2.2648,1.2595,0;10.315,5.691,0;7.9973,3.1164,0;7.6697,5.7418,0;9.3639,5.3819,0;8.2051,4.0946,0;5.7608,5.1198,0;2.4741,2.2373,0;8.4129,5.0727,0;4.0676,5.4847,0;3.007,.5893,0;.5008,1.5426,0;6.5004,8.5514,0;5.0721,8.0952,0;5.5036,1.8506,0;-.2944,-.4041,0;5.8142,3.3174,0;7.614,7.5473,0;4.754,6.6247,0;4.0723,1.3866,0;1.2949,-.4049,0;3.2716,3.8628,0;-.7821,1.1061,0;10.1604,6.1665,0;10.4695,5.2154,0;10.7905,5.8455,0;8.4864,3.0125,0;7.5082,3.2203,0;7.8934,2.6273,0;8.0042,6.1134,0;7.3352,5.3702,0;9.5185,4.9063,0;9.2094,5.8574,0;7.716,4.1985,0;8.6942,3.9907,0;6.1314,4.7842,0;2.103,2.5724,0;
Duplicates	CHEMBL5185423_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185423_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185423_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185423_p0.sdf