CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186019_p0 (2527836)

Formula C₂₅H₂₉N₃O₂S

MW 435.58

InChIKey MKCZBZBWURZDEM-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 12

Unbranched_Chain 3

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 1

XLogP3 0

XLogP 5.39

logP 6.0207

PSA 89.68

MR 129.451

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.61006

PM7_Total_Energy_ev -4787.85781

PM7_Electronic_Energy_ev -45244.8766

PM7_Dipole_Debye 7.91327

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.49

PM7_LUMO_Energy_ev -1.35

PM7_COSMO_Area_square_ang 427.57

PM7_COSMO_Volue_cubic_ang 550.09

PM7_Electron_Affinity_ev 1.35

PM7_Ionization_Energy_ev 8.49

PM7_Energy_Gap_ev 7.14

PM7_Global_Hardness_ev 3.57

PM7_Global_Softness_ev 0.2801120448179272

PM7_Chemical_Potential_ev -4.92

PM7_Electronigativity_ev 4.92

PM7_Back_Donation_Energy_ev -0.8925

PM7_Electrophilicity_ev 3.3902521008403363

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

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

Canonical_SMILES CCCN(Cc1ccccc1NC(=O)c1cccc(c1)NC(=O)c1cccs1)CCC

InChI 1/C25H29N3O2S/c1-3-14-28(15-4-2)18-20-9-5-6-12-22(20)27-24(29)19-10-7-11-21(17-19)26-25(30)23-13-8-16-31-23/h5-13,16-17H,3-4,14-15,18H2,1-2H3,(H,26,30)(H,27,29)/f/h26-27H

InChI_3D 1S/C25H29N3O2S/c1-3-14-28(15-4-2)18-20-9-5-6-12-22(20)27-24(29)19-10-7-11-21(17-19)26-25(30)23-13-8-16-31-23/h5-13,16-17H,3-4,14-15,18H2,1-2H3,(H,26,30)(H,27,29)

AuxInfo 1/1/N:19,20,22,23,1,2,3,4,6,5,8,7,9,24,25,11,10,21,12,13,14,15,16,17,18,27,26,28,29,30,31/E:(1,2)(3,4)(14,15)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s2;s3;s4;;d4;s5d10;d6;d8s10;d7s13;d9;s12;s16;;;s13;s19;s20;s22;s23;s15s17;s14s18;s21s24s25;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;s24;s25;s25;s26;s27;/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;7.7895,2.1382,0;11.266,6.0001,0;7.6697,5.7418,0;7.9973,3.1164,0;10.315,5.691,0;8.2051,4.0946,0;9.3639,5.3819,0;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;7.3004,2.2421,0;8.2785,2.0343,0;7.6856,1.6492,0;11.4205,5.5246,0;11.1114,6.4756,0;11.7415,6.1546,0;7.3352,5.3702,0;8.0042,6.1134,0;8.4864,3.0125,0;7.5082,3.2203,0;10.1604,6.1665,0;10.4695,5.2154,0;8.6942,3.9907,0;7.716,4.1985,0;9.2094,5.8574,0;9.5185,4.9063,0;6.1314,4.7842,0;2.103,2.5724,0;

Duplicates CHEMBL5186019_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186019_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186019_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186019_p0.sdf

Formula	C₂₅H₂₉N₃O₂S
MW	435.58
InChIKey	MKCZBZBWURZDEM-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	12
Unbranched_Chain	3
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	1
XLogP3	0
XLogP	5.39
logP	6.0207
PSA	89.68
MR	129.451
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.61006
PM7_Total_Energy_ev	-4787.85781
PM7_Electronic_Energy_ev	-45244.8766
PM7_Dipole_Debye	7.91327
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.49
PM7_LUMO_Energy_ev	-1.35
PM7_COSMO_Area_square_ang	427.57
PM7_COSMO_Volue_cubic_ang	550.09
PM7_Electron_Affinity_ev	1.35
PM7_Ionization_Energy_ev	8.49
PM7_Energy_Gap_ev	7.14
PM7_Global_Hardness_ev	3.57
PM7_Global_Softness_ev	0.2801120448179272
PM7_Chemical_Potential_ev	-4.92
PM7_Electronigativity_ev	4.92
PM7_Back_Donation_Energy_ev	-0.8925
PM7_Electrophilicity_ev	3.3902521008403363
OPENEYE_Name	~{N}-[3-[[2-[(dipropylamino)methyl]phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
SMILES	c1ccc(c(c1)CN(CCC)CCC)NC(=O)c2cccc(c2)NC(=O)c3cccs3
Canonical_SMILES	CCCN(Cc1ccccc1NC(=O)c1cccc(c1)NC(=O)c1cccs1)CCC
InChI	1/C25H29N3O2S/c1-3-14-28(15-4-2)18-20-9-5-6-12-22(20)27-24(29)19-10-7-11-21(17-19)26-25(30)23-13-8-16-31-23/h5-13,16-17H,3-4,14-15,18H2,1-2H3,(H,26,30)(H,27,29)/f/h26-27H
InChI_3D	1S/C25H29N3O2S/c1-3-14-28(15-4-2)18-20-9-5-6-12-22(20)27-24(29)19-10-7-11-21(17-19)26-25(30)23-13-8-16-31-23/h5-13,16-17H,3-4,14-15,18H2,1-2H3,(H,26,30)(H,27,29)
AuxInfo	1/1/N:19,20,22,23,1,2,3,4,6,5,8,7,9,24,25,11,10,21,12,13,14,15,16,17,18,27,26,28,29,30,31/E:(1,2)(3,4)(14,15)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s2;s3;s4;;d4;s5d10;d6;d8s10;d7s13;d9;s12;s16;;;s13;s19;s20;s22;s23;s15s17;s14s18;s21s24s25;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;s24;s25;s25;s26;s27;/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;7.7895,2.1382,0;11.266,6.0001,0;7.6697,5.7418,0;7.9973,3.1164,0;10.315,5.691,0;8.2051,4.0946,0;9.3639,5.3819,0;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;7.3004,2.2421,0;8.2785,2.0343,0;7.6856,1.6492,0;11.4205,5.5246,0;11.1114,6.4756,0;11.7415,6.1546,0;7.3352,5.3702,0;8.0042,6.1134,0;8.4864,3.0125,0;7.5082,3.2203,0;10.1604,6.1665,0;10.4695,5.2154,0;8.6942,3.9907,0;7.716,4.1985,0;9.2094,5.8574,0;9.5185,4.9063,0;6.1314,4.7842,0;2.103,2.5724,0;
Duplicates	CHEMBL5186019_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186019_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186019_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186019_p0.sdf