CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185039_p7 (2526798)

Formula C₂₄H₂₈N₃O₂S

MW 422.56

InChIKey KGYMZHTZFBOJSY-WWPMNQFJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 11

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 4.47

logP 3.819

PSA 90.88

MR 124.364

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.39007

PM7_Total_Energy_ev -4645.4102

PM7_Electronic_Energy_ev -42436.74932

PM7_Dipole_Debye 11.72634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.29

PM7_LUMO_Energy_ev -3.467

PM7_COSMO_Area_square_ang 424.52

PM7_COSMO_Volue_cubic_ang 528.43

PM7_Electron_Affinity_ev 3.467

PM7_Ionization_Energy_ev 11.29

PM7_Energy_Gap_ev 7.823

PM7_Global_Hardness_ev 3.9115

PM7_Global_Softness_ev 0.25565639780135496

PM7_Chemical_Potential_ev -7.3785

PM7_Electronigativity_ev 7.3785

PM7_Back_Donation_Energy_ev -0.977875

PM7_Electrophilicity_ev 6.959256327495845

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

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

Canonical_SMILES CC[NH+](Cc1ccccc1CNC(=O)c1cccc(c1)NC(=O)c1cccs1)CC

InChI 1/C24H27N3O2S/c1-3-27(4-2)17-20-10-6-5-9-19(20)16-25-23(28)18-11-7-12-21(15-18)26-24(29)22-13-8-14-30-22/h5-15H,3-4,16-17H2,1-2H3,(H,25,28)(H,26,29)/p+1/fC24H28N3O2S/h25-27H/q+1

InChI_3D 1S/C24H27N3O2S/c1-3-27(4-2)17-20-10-6-5-9-19(20)16-25-23(28)18-11-7-12-21(15-18)26-24(29)22-13-8-14-30-22/h5-15H,3-4,16-17H2,1-2H3,(H,25,28)(H,26,29)/p+1

AuxInfo 1/1/N:19,20,23,24,1,2,3,4,6,7,5,8,9,11,10,21,22,12,13,14,15,16,17,18,26,25,27,28,29,30/E:(1,2)(3,4)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s2;s3;s4;;d4;s5d10;d6;d7s13;d8s10;d9;s12;s16;;;s13;s14;s19;s20;s15s18;s17s21;s22s23s24;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;s26;s27;/rC:5.6576,8.7225,0;4.9203,9.3981,0;5.132,2.1851,0;;5.3384,3.1636,0;5.4468,7.7449,0;3.9625,9.093,0;4.1755,1.8758,0;1.0015,0,0;3.6417,3.5267,0;-.3065,.9518,0;4.5982,3.8359,0;4.489,7.4398,0;3.742,8.1123,0;3.4256,2.545,0;1.3133,.9518,0;4.8089,4.8135,0;2.2648,1.2595,0;2.4433,5.5997,0;1.2293,9.411,0;4.2783,6.4623,0;2.7892,7.8088,0;2.1398,6.5525,0;1.5328,8.4582,0;2.4741,2.2373,0;4.0676,5.4847,0;1.8363,7.5054,0;5.7608,5.1198,0;3.007,.5893,0;.5008,1.5426,0;6.134,8.8742,0;5.0278,9.8864,0;5.5036,1.8506,0;-.2944,-.4041,0;5.8142,3.3174,0;5.8169,7.4087,0;3.5938,9.4308,0;4.0723,1.3866,0;1.2949,-.4049,0;3.2716,3.8628,0;-.7821,1.1061,0;2.9197,5.7514,0;1.9669,5.4479,0;2.5951,5.1233,0;.7529,9.2593,0;1.7058,9.5628,0;1.0776,9.8874,0;4.7671,6.3569,0;3.7895,6.5676,0;2.9409,7.3324,0;2.6374,8.2853,0;1.6634,6.4008,0;2.6162,6.7043,0;2.0092,8.6099,0;1.0564,8.3064,0;2.103,2.5724,0;3.5917,5.3316,0;1.3599,7.3536,0;

Duplicates CHEMBL5185039_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185039_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185039_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185039_p7.sdf

Formula	C₂₄H₂₈N₃O₂S
MW	422.56
InChIKey	KGYMZHTZFBOJSY-WWPMNQFJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	11
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	4.47
logP	3.819
PSA	90.88
MR	124.364
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.39007
PM7_Total_Energy_ev	-4645.4102
PM7_Electronic_Energy_ev	-42436.74932
PM7_Dipole_Debye	11.72634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.29
PM7_LUMO_Energy_ev	-3.467
PM7_COSMO_Area_square_ang	424.52
PM7_COSMO_Volue_cubic_ang	528.43
PM7_Electron_Affinity_ev	3.467
PM7_Ionization_Energy_ev	11.29
PM7_Energy_Gap_ev	7.823
PM7_Global_Hardness_ev	3.9115
PM7_Global_Softness_ev	0.25565639780135496
PM7_Chemical_Potential_ev	-7.3785
PM7_Electronigativity_ev	7.3785
PM7_Back_Donation_Energy_ev	-0.977875
PM7_Electrophilicity_ev	6.959256327495845
OPENEYE_Name	diethyl-[[2-[[[3-(thiophene-2-carbonylamino)benzoyl]amino]methyl]phenyl]methyl]ammonium
SMILES	c1ccc(c(c1)CNC(=O)c2cccc(c2)NC(=O)c3cccs3)C[NH+](CC)CC
Canonical_SMILES	CC[NH+](Cc1ccccc1CNC(=O)c1cccc(c1)NC(=O)c1cccs1)CC
InChI	1/C24H27N3O2S/c1-3-27(4-2)17-20-10-6-5-9-19(20)16-25-23(28)18-11-7-12-21(15-18)26-24(29)22-13-8-14-30-22/h5-15H,3-4,16-17H2,1-2H3,(H,25,28)(H,26,29)/p+1/fC24H28N3O2S/h25-27H/q+1
InChI_3D	1S/C24H27N3O2S/c1-3-27(4-2)17-20-10-6-5-9-19(20)16-25-23(28)18-11-7-12-21(15-18)26-24(29)22-13-8-14-30-22/h5-15H,3-4,16-17H2,1-2H3,(H,25,28)(H,26,29)/p+1
AuxInfo	1/1/N:19,20,23,24,1,2,3,4,6,7,5,8,9,11,10,21,22,12,13,14,15,16,17,18,26,25,27,28,29,30/E:(1,2)(3,4)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s2;s3;s4;;d4;s5d10;d6;d7s13;d8s10;d9;s12;s16;;;s13;s14;s19;s20;s15s18;s17s21;s22s23s24;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;s26;s27;/rC:5.6576,8.7225,0;4.9203,9.3981,0;5.132,2.1851,0;;5.3384,3.1636,0;5.4468,7.7449,0;3.9625,9.093,0;4.1755,1.8758,0;1.0015,0,0;3.6417,3.5267,0;-.3065,.9518,0;4.5982,3.8359,0;4.489,7.4398,0;3.742,8.1123,0;3.4256,2.545,0;1.3133,.9518,0;4.8089,4.8135,0;2.2648,1.2595,0;2.4433,5.5997,0;1.2293,9.411,0;4.2783,6.4623,0;2.7892,7.8088,0;2.1398,6.5525,0;1.5328,8.4582,0;2.4741,2.2373,0;4.0676,5.4847,0;1.8363,7.5054,0;5.7608,5.1198,0;3.007,.5893,0;.5008,1.5426,0;6.134,8.8742,0;5.0278,9.8864,0;5.5036,1.8506,0;-.2944,-.4041,0;5.8142,3.3174,0;5.8169,7.4087,0;3.5938,9.4308,0;4.0723,1.3866,0;1.2949,-.4049,0;3.2716,3.8628,0;-.7821,1.1061,0;2.9197,5.7514,0;1.9669,5.4479,0;2.5951,5.1233,0;.7529,9.2593,0;1.7058,9.5628,0;1.0776,9.8874,0;4.7671,6.3569,0;3.7895,6.5676,0;2.9409,7.3324,0;2.6374,8.2853,0;1.6634,6.4008,0;2.6162,6.7043,0;2.0092,8.6099,0;1.0564,8.3064,0;2.103,2.5724,0;3.5917,5.3316,0;1.3599,7.3536,0;
Duplicates	CHEMBL5185039_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185039_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185039_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185039_p7.sdf