CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186019_p7 (2527837)

Formula C₂₅H₃₀N₃O₂S

MW 436.59

InChIKey MKCZBZBWURZDEM-ILCZSIQMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 12

Unbranched_Chain 3

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 1

XLogP3 0

XLogP 5.39

logP 4.6036

PSA 90.88

MR 130.709

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.19472

PM7_Total_Energy_ev -4795.57524

PM7_Electronic_Energy_ev -45318.26185

PM7_Dipole_Debye 10.45473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.42

PM7_LUMO_Energy_ev -3.561

PM7_COSMO_Area_square_ang 431.91

PM7_COSMO_Volue_cubic_ang 554.77

PM7_Electron_Affinity_ev 3.561

PM7_Ionization_Energy_ev 11.42

PM7_Energy_Gap_ev 7.859

PM7_Global_Hardness_ev 3.9295

PM7_Global_Softness_ev 0.2544853034737244

PM7_Chemical_Potential_ev -7.4905

PM7_Electronigativity_ev 7.4905

PM7_Back_Donation_Energy_ev -0.982375

PM7_Electrophilicity_ev 7.139278565975315

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

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

Canonical_SMILES CCC[NH+](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)/p+1/fC25H30N3O2S/h26-28H/q+1

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)/p+1

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:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:8.5481,2.5956,0;7.597,2.2866,0;5.132,2.1851,0;;5.3384,3.1636,0;8.7617,3.5726,0;6.852,2.9613,0;4.1755,1.8758,0;1.0015,0,0;3.6417,3.5267,0;-.3065,.9518,0;4.5982,3.8359,0;8.0166,4.2473,0;3.4256,2.545,0;7.0579,3.9451,0;1.3133,.9518,0;4.8089,4.8135,0;2.2648,1.2595,0;5.513,6.8419,0;11.3745,5.5604,0;8.2302,5.2243,0;6.4899,6.6283,0;10.3976,5.774,0;7.4668,6.4148,0;9.4207,5.9876,0;5.7608,5.1198,0;2.4741,2.2373,0;8.4437,6.2012,0;4.0676,5.4847,0;3.007,.5893,0;.5008,1.5426,0;8.9187,2.26,0;7.4924,1.7976,0;5.5036,1.8506,0;-.2944,-.4041,0;5.8142,3.3174,0;9.2379,3.7251,0;6.3764,2.8067,0;4.0723,1.3866,0;1.2949,-.4049,0;3.2716,3.8628,0;-.7821,1.1061,0;5.4062,6.3535,0;5.6198,7.3304,0;5.0245,6.9487,0;11.4813,6.0489,0;11.2677,5.072,0;11.863,5.4536,0;7.7417,5.331,0;8.7186,5.1175,0;6.5967,7.1168,0;6.3831,6.1399,0;10.2908,5.2855,0;10.5044,6.2625,0;7.5736,6.9032,0;7.36,5.9263,0;9.3139,5.4991,0;9.5275,6.4761,0;5.8661,5.6086,0;2.103,2.5724,0;8.5505,6.6896,0;

Duplicates CHEMBL5186019_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186019_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186019_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186019_p7.sdf

Formula	C₂₅H₃₀N₃O₂S
MW	436.59
InChIKey	MKCZBZBWURZDEM-ILCZSIQMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	12
Unbranched_Chain	3
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	1
XLogP3	0
XLogP	5.39
logP	4.6036
PSA	90.88
MR	130.709
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.19472
PM7_Total_Energy_ev	-4795.57524
PM7_Electronic_Energy_ev	-45318.26185
PM7_Dipole_Debye	10.45473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.42
PM7_LUMO_Energy_ev	-3.561
PM7_COSMO_Area_square_ang	431.91
PM7_COSMO_Volue_cubic_ang	554.77
PM7_Electron_Affinity_ev	3.561
PM7_Ionization_Energy_ev	11.42
PM7_Energy_Gap_ev	7.859
PM7_Global_Hardness_ev	3.9295
PM7_Global_Softness_ev	0.2544853034737244
PM7_Chemical_Potential_ev	-7.4905
PM7_Electronigativity_ev	7.4905
PM7_Back_Donation_Energy_ev	-0.982375
PM7_Electrophilicity_ev	7.139278565975315
OPENEYE_Name	dipropyl-[[2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]phenyl]methyl]ammonium
SMILES	c1ccc(c(c1)C[NH+](CCC)CCC)NC(=O)c2cccc(c2)NC(=O)c3cccs3
Canonical_SMILES	CCC[NH+](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)/p+1/fC25H30N3O2S/h26-28H/q+1
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)/p+1
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:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:8.5481,2.5956,0;7.597,2.2866,0;5.132,2.1851,0;;5.3384,3.1636,0;8.7617,3.5726,0;6.852,2.9613,0;4.1755,1.8758,0;1.0015,0,0;3.6417,3.5267,0;-.3065,.9518,0;4.5982,3.8359,0;8.0166,4.2473,0;3.4256,2.545,0;7.0579,3.9451,0;1.3133,.9518,0;4.8089,4.8135,0;2.2648,1.2595,0;5.513,6.8419,0;11.3745,5.5604,0;8.2302,5.2243,0;6.4899,6.6283,0;10.3976,5.774,0;7.4668,6.4148,0;9.4207,5.9876,0;5.7608,5.1198,0;2.4741,2.2373,0;8.4437,6.2012,0;4.0676,5.4847,0;3.007,.5893,0;.5008,1.5426,0;8.9187,2.26,0;7.4924,1.7976,0;5.5036,1.8506,0;-.2944,-.4041,0;5.8142,3.3174,0;9.2379,3.7251,0;6.3764,2.8067,0;4.0723,1.3866,0;1.2949,-.4049,0;3.2716,3.8628,0;-.7821,1.1061,0;5.4062,6.3535,0;5.6198,7.3304,0;5.0245,6.9487,0;11.4813,6.0489,0;11.2677,5.072,0;11.863,5.4536,0;7.7417,5.331,0;8.7186,5.1175,0;6.5967,7.1168,0;6.3831,6.1399,0;10.2908,5.2855,0;10.5044,6.2625,0;7.5736,6.9032,0;7.36,5.9263,0;9.3139,5.4991,0;9.5275,6.4761,0;5.8661,5.6086,0;2.103,2.5724,0;8.5505,6.6896,0;
Duplicates	CHEMBL5186019_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186019_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186019_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186019_p7.sdf