CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188014 (2529955)

Formula C₂₁H₁₈N₄O₃S

MW 406.46

InChIKey PYAKMCVXNNHFHI-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 4.53718

PSA 120.33

MR 108.515

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.18671

PM7_Total_Energy_ev -4628.79121

PM7_Electronic_Energy_ev -37464.11656

PM7_Dipole_Debye 3.77746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.615

PM7_LUMO_Energy_ev -1.604

PM7_COSMO_Area_square_ang 396.23

PM7_COSMO_Volue_cubic_ang 475.25

PM7_Electron_Affinity_ev 1.604

PM7_Ionization_Energy_ev 9.615

PM7_Energy_Gap_ev 8.011

PM7_Global_Hardness_ev 4.0055

PM7_Global_Softness_ev 0.24965672200724004

PM7_Chemical_Potential_ev -5.6095

PM7_Electronigativity_ev 5.6095

PM7_Back_Donation_Energy_ev -1.001375

PM7_Electrophilicity_ev 3.9279104044438897

OPENEYE_Name 3-[(4-cyanophenyl)sulfonylamino]-4-methyl-~{N}-(3-pyridylmethyl)benzamide

SMILES C(#N)c1ccc(cc1)S(=O)(=O)Nc2cc(ccc2C)C(=O)NCc3cccnc3

Canonical_SMILES N#Cc1ccc(cc1)S(=O)(=O)Nc1cc(ccc1C)C(=O)NCc1cccnc1

InChI 1/C21H18N4O3S/c1-15-4-7-18(21(26)24-14-17-3-2-10-23-13-17)11-20(15)25-29(27,28)19-8-5-16(12-22)6-9-19/h2-11,13,25H,14H2,1H3,(H,24,26)/f/h24H

InChI_3D 1S/C21H18N4O3S/c1-15-4-7-18(21(26)24-14-17-3-2-10-23-13-17)11-20(15)25-29(27,28)19-8-5-16(12-22)6-9-19/h2-11,13,25H,14H2,1H3,(H,24,26)

AuxInfo 1/1/N:20,2,6,7,3,4,5,8,9,11,10,1,12,21,16,13,15,14,18,17,19,22,23,25,24,26,27,28,29/E:(5,6)(8,9)(27,28)/F:m/E:m/CRV:29.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHH/rB:;;;;d2;d5;d3;s4;;s2;;s1s3d4;s5d10;s6d12;s7;s10d16;s8d9;s14;s16;s15;t1;d11s12;s17;s19s21;d19;;;s18s24d27d28;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s24;s25;/rC:6.7385,3.8748,0;-.8675,.4975,0;7.6017,2.3748,0;5.8667,2.3798,0;3.4619,-3.0063,0;;4.3251,-3.5113,0;7.5988,1.3696,0;5.8638,1.3747,0;4.3339,-1.5062,0;-.8675,1.5027,0;.8675,1.5027,0;6.7356,2.8748,0;3.4619,-2.0063,0;.8675,.4975,0;5.1971,-3.0113,0;5.2059,-2.0062,0;6.7298,.8644,0;2.5966,-1.505,0;6.0602,-3.5163,0;1.7328,-.0038,0;6.7414,4.8748,0;0,2.0104,0;6.724,-1.1356,0;2.5981,-.505,0;1.7299,-2.0038,0;7.7269,-.1385,0;5.7269,-.1327,0;6.7269,-.1356,0;-1.3001,.2469,0;8.0351,2.6242,0;5.4348,2.6317,0;3.0282,-3.255,0;0,-.5,0;4.3229,-4.0113,0;8.0318,1.1196,0;5.4293,1.1272,0;4.3339,-1.0062,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.8076,-3.9479,0;6.3127,-3.0848,0;6.4917,-3.7688,0;1.4822,-.4364,0;1.9834,.4289,0;7.1563,-1.3868,0;3.0315,-.2556,0;

Duplicates CHEMBL5188014

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188014.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188014.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188014.sdf

Formula	C₂₁H₁₈N₄O₃S
MW	406.46
InChIKey	PYAKMCVXNNHFHI-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	4.53718
PSA	120.33
MR	108.515
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.18671
PM7_Total_Energy_ev	-4628.79121
PM7_Electronic_Energy_ev	-37464.11656
PM7_Dipole_Debye	3.77746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.615
PM7_LUMO_Energy_ev	-1.604
PM7_COSMO_Area_square_ang	396.23
PM7_COSMO_Volue_cubic_ang	475.25
PM7_Electron_Affinity_ev	1.604
PM7_Ionization_Energy_ev	9.615
PM7_Energy_Gap_ev	8.011
PM7_Global_Hardness_ev	4.0055
PM7_Global_Softness_ev	0.24965672200724004
PM7_Chemical_Potential_ev	-5.6095
PM7_Electronigativity_ev	5.6095
PM7_Back_Donation_Energy_ev	-1.001375
PM7_Electrophilicity_ev	3.9279104044438897
OPENEYE_Name	3-[(4-cyanophenyl)sulfonylamino]-4-methyl-~{N}-(3-pyridylmethyl)benzamide
SMILES	C(#N)c1ccc(cc1)S(=O)(=O)Nc2cc(ccc2C)C(=O)NCc3cccnc3
Canonical_SMILES	N#Cc1ccc(cc1)S(=O)(=O)Nc1cc(ccc1C)C(=O)NCc1cccnc1
InChI	1/C21H18N4O3S/c1-15-4-7-18(21(26)24-14-17-3-2-10-23-13-17)11-20(15)25-29(27,28)19-8-5-16(12-22)6-9-19/h2-11,13,25H,14H2,1H3,(H,24,26)/f/h24H
InChI_3D	1S/C21H18N4O3S/c1-15-4-7-18(21(26)24-14-17-3-2-10-23-13-17)11-20(15)25-29(27,28)19-8-5-16(12-22)6-9-19/h2-11,13,25H,14H2,1H3,(H,24,26)
AuxInfo	1/1/N:20,2,6,7,3,4,5,8,9,11,10,1,12,21,16,13,15,14,18,17,19,22,23,25,24,26,27,28,29/E:(5,6)(8,9)(27,28)/F:m/E:m/CRV:29.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHH/rB:;;;;d2;d5;d3;s4;;s2;;s1s3d4;s5d10;s6d12;s7;s10d16;s8d9;s14;s16;s15;t1;d11s12;s17;s19s21;d19;;;s18s24d27d28;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s24;s25;/rC:6.7385,3.8748,0;-.8675,.4975,0;7.6017,2.3748,0;5.8667,2.3798,0;3.4619,-3.0063,0;;4.3251,-3.5113,0;7.5988,1.3696,0;5.8638,1.3747,0;4.3339,-1.5062,0;-.8675,1.5027,0;.8675,1.5027,0;6.7356,2.8748,0;3.4619,-2.0063,0;.8675,.4975,0;5.1971,-3.0113,0;5.2059,-2.0062,0;6.7298,.8644,0;2.5966,-1.505,0;6.0602,-3.5163,0;1.7328,-.0038,0;6.7414,4.8748,0;0,2.0104,0;6.724,-1.1356,0;2.5981,-.505,0;1.7299,-2.0038,0;7.7269,-.1385,0;5.7269,-.1327,0;6.7269,-.1356,0;-1.3001,.2469,0;8.0351,2.6242,0;5.4348,2.6317,0;3.0282,-3.255,0;0,-.5,0;4.3229,-4.0113,0;8.0318,1.1196,0;5.4293,1.1272,0;4.3339,-1.0062,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.8076,-3.9479,0;6.3127,-3.0848,0;6.4917,-3.7688,0;1.4822,-.4364,0;1.9834,.4289,0;7.1563,-1.3868,0;3.0315,-.2556,0;
Duplicates	CHEMBL5188014
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188014.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188014.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188014.sdf