CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189889 (2532029)

Formula C₂₁H₂₂N₄O₃S

MW 410.49

InChIKey TULAGQOZAHCFBV-DBPQDODONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.1

logP 5.3837

PSA 131.59

MR 116.598

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.75328

PM7_Total_Energy_ev -4684.12568

PM7_Electronic_Energy_ev -35614.41574

PM7_Dipole_Debye 2.08411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.459

PM7_LUMO_Energy_ev -1.249

PM7_COSMO_Area_square_ang 423.81

PM7_COSMO_Volue_cubic_ang 468.63

PM7_Electron_Affinity_ev 1.249

PM7_Ionization_Energy_ev 8.459

PM7_Energy_Gap_ev 7.21

PM7_Global_Hardness_ev 3.605

PM7_Global_Softness_ev 0.27739251040221913

PM7_Chemical_Potential_ev -4.854

PM7_Electronigativity_ev 4.854

PM7_Back_Donation_Energy_ev -0.90125

PM7_Electrophilicity_ev 3.267866296809986

OPENEYE_Name ~{N}-[4-[(6-hydroxy-1,3-benzothiazol-2-yl)carbamoylamino]phenyl]cyclohexanecarboxamide

SMILES c1cc(cc2c1nc(s2)NC(=O)Nc3ccc(cc3)NC(=O)C4CCCCC4)O

Canonical_SMILES O=C(Nc1nc2c(s1)cc(cc2)O)Nc1ccc(cc1)NC(=O)C1CCCCC1

InChI 1/C21H22N4O3S/c26-16-10-11-17-18(12-16)29-21(24-17)25-20(28)23-15-8-6-14(7-9-15)22-19(27)13-4-2-1-3-5-13/h6-13,26H,1-5H2,(H,22,27)(H2,23,24,25,28)/f/h22-23,25H

InChI_3D 1S/C21H22N4O3S/c26-16-10-11-17-18(12-16)29-21(24-17)25-20(28)23-15-8-6-14(7-9-15)22-19(27)13-4-2-1-3-5-13/h6-13,26H,1-5H2,(H,22,27)(H2,23,24,25,28)

AuxInfo 1/1/N:16,17,18,19,20,2,3,4,5,6,1,7,21,9,10,11,8,12,14,15,13,23,24,22,25,28,26,27,29/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;s2d3;s4d5;s6d7;s7d8;;;;;s16;s16;s17;s18;s14s19s20;s8d13;s9s14;s10s15;s13s15;d14;d15;s11;s12s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s24;s25;s28;/rC:.868,-.4978,0;7.7934,3.1111,0;6.2908,3.9785,0;7.2908,2.2405,0;5.7882,3.1079,0;;.868,1.5138,0;1.736,-.0012,0;7.2908,3.9756,0;6.2857,2.2345,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;7.2907,5.7077,0;4.7857,1.3684,0;7.8125,9.2024,0;7.0459,8.5603,0;8.7539,8.865,0;7.2224,7.5707,0;8.9304,7.8755,0;8.1656,7.2233,0;2.6938,-.3125,0;7.7907,4.8417,0;5.7857,1.3685,0;4.2858,.5024,0;6.2907,5.7076,0;4.2857,2.2344,0;-.8675,1.5032,0;2.6938,1.3169,0;.8677,-.9978,0;8.2934,3.1118,0;6.0414,4.4118,0;7.5421,1.8083,0;5.2882,3.1094,0;-.4327,-.2506,0;.868,2.0138,0;8.0612,9.6362,0;7.4291,9.5234,0;6.7958,8.9933,0;6.5762,8.3888,0;9.2539,8.8665,0;8.8388,9.3578,0;6.7224,7.5707,0;7.1347,7.0785,0;9.183,7.444,0;9.3996,8.0484,0;8.5499,6.9034,0;8.2907,4.8417,0;6.0358,.9355,0;4.5358,.0694,0;-1.2998,1.252,0;

Duplicates CHEMBL5189889

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189889.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189889.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189889.sdf

Formula	C₂₁H₂₂N₄O₃S
MW	410.49
InChIKey	TULAGQOZAHCFBV-DBPQDODONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.1
logP	5.3837
PSA	131.59
MR	116.598
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.75328
PM7_Total_Energy_ev	-4684.12568
PM7_Electronic_Energy_ev	-35614.41574
PM7_Dipole_Debye	2.08411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.459
PM7_LUMO_Energy_ev	-1.249
PM7_COSMO_Area_square_ang	423.81
PM7_COSMO_Volue_cubic_ang	468.63
PM7_Electron_Affinity_ev	1.249
PM7_Ionization_Energy_ev	8.459
PM7_Energy_Gap_ev	7.21
PM7_Global_Hardness_ev	3.605
PM7_Global_Softness_ev	0.27739251040221913
PM7_Chemical_Potential_ev	-4.854
PM7_Electronigativity_ev	4.854
PM7_Back_Donation_Energy_ev	-0.90125
PM7_Electrophilicity_ev	3.267866296809986
OPENEYE_Name	~{N}-[4-[(6-hydroxy-1,3-benzothiazol-2-yl)carbamoylamino]phenyl]cyclohexanecarboxamide
SMILES	c1cc(cc2c1nc(s2)NC(=O)Nc3ccc(cc3)NC(=O)C4CCCCC4)O
Canonical_SMILES	O=C(Nc1nc2c(s1)cc(cc2)O)Nc1ccc(cc1)NC(=O)C1CCCCC1
InChI	1/C21H22N4O3S/c26-16-10-11-17-18(12-16)29-21(24-17)25-20(28)23-15-8-6-14(7-9-15)22-19(27)13-4-2-1-3-5-13/h6-13,26H,1-5H2,(H,22,27)(H2,23,24,25,28)/f/h22-23,25H
InChI_3D	1S/C21H22N4O3S/c26-16-10-11-17-18(12-16)29-21(24-17)25-20(28)23-15-8-6-14(7-9-15)22-19(27)13-4-2-1-3-5-13/h6-13,26H,1-5H2,(H,22,27)(H2,23,24,25,28)
AuxInfo	1/1/N:16,17,18,19,20,2,3,4,5,6,1,7,21,9,10,11,8,12,14,15,13,23,24,22,25,28,26,27,29/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;s2d3;s4d5;s6d7;s7d8;;;;;s16;s16;s17;s18;s14s19s20;s8d13;s9s14;s10s15;s13s15;d14;d15;s11;s12s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s24;s25;s28;/rC:.868,-.4978,0;7.7934,3.1111,0;6.2908,3.9785,0;7.2908,2.2405,0;5.7882,3.1079,0;;.868,1.5138,0;1.736,-.0012,0;7.2908,3.9756,0;6.2857,2.2345,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;7.2907,5.7077,0;4.7857,1.3684,0;7.8125,9.2024,0;7.0459,8.5603,0;8.7539,8.865,0;7.2224,7.5707,0;8.9304,7.8755,0;8.1656,7.2233,0;2.6938,-.3125,0;7.7907,4.8417,0;5.7857,1.3685,0;4.2858,.5024,0;6.2907,5.7076,0;4.2857,2.2344,0;-.8675,1.5032,0;2.6938,1.3169,0;.8677,-.9978,0;8.2934,3.1118,0;6.0414,4.4118,0;7.5421,1.8083,0;5.2882,3.1094,0;-.4327,-.2506,0;.868,2.0138,0;8.0612,9.6362,0;7.4291,9.5234,0;6.7958,8.9933,0;6.5762,8.3888,0;9.2539,8.8665,0;8.8388,9.3578,0;6.7224,7.5707,0;7.1347,7.0785,0;9.183,7.444,0;9.3996,8.0484,0;8.5499,6.9034,0;8.2907,4.8417,0;6.0358,.9355,0;4.5358,.0694,0;-1.2998,1.252,0;
Duplicates	CHEMBL5189889
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189889.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189889.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189889.sdf