CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109244_p0_t0 (9919)

Formula C₂₂H₂₈N₄O₃S

MW 428.55

InChIKey HFZQHWABRPOZHE-LMDSNWCANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 15

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 5.0765

PSA 134.75

MR 122.107

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.06759

PM7_Total_Energy_ev -4887.00357

PM7_Electronic_Energy_ev -45032.57006

PM7_Dipole_Debye 10.04699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.232

PM7_LUMO_Energy_ev -0.837

PM7_COSMO_Area_square_ang 400

PM7_COSMO_Volue_cubic_ang 530.02

PM7_Electron_Affinity_ev 0.837

PM7_Ionization_Energy_ev 8.232

PM7_Energy_Gap_ev 7.395

PM7_Global_Hardness_ev 3.6975

PM7_Global_Softness_ev 0.2704530087897228

PM7_Chemical_Potential_ev -4.5345

PM7_Electronigativity_ev 4.5345

PM7_Back_Donation_Energy_ev -0.924375

PM7_Electrophilicity_ev 2.7804854969574038

OPENEYE_Name 1-[6-[2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethylamino]hexyl]-3-phenyl-urea

SMILES c1ccc(cc1)NC(=O)NCCCCCCNCCc2ccc(c3c2sc(n3)O)O

Canonical_SMILES O=C(Nc1ccccc1)NCCCCCCNCCc1ccc(c2c1sc(n2)O)O

InChI 1/C22H28N4O3S/c27-18-11-10-16(20-19(18)26-22(29)30-20)12-15-23-13-6-1-2-7-14-24-21(28)25-17-8-4-3-5-9-17/h3-5,8-11,23,27H,1-2,6-7,12-15H2,(H,26,29)(H2,24,25,28)/f/h24-25,29H

InChI_3D 1S/C22H28N4O3S/c27-18-11-10-16(20-19(18)26-22(29)30-20)12-15-23-13-6-1-2-7-14-24-21(28)25-17-8-4-3-5-9-17/h3-5,8-11,23,27H,1-2,6-7,12-15H2,(H,26,29)(H2,24,25,28)

AuxInfo 1/1/N:17,16,1,2,3,19,18,5,6,4,7,15,22,21,20,8,10,11,9,12,14,13,26,25,24,23,28,27,29,30/E:(4,5)(8,9)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;s8;;s16;s16;s17;s15;s18;s19;s9d13;s10s14;s14s21;s20s22;d14;s11;s13;s12s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s26;s28;s29;/rC:-9.5333,6.5086,0;-9.5362,7.5086,0;-8.6687,6.0061,0;0,1.0058,0;-8.6657,8.0112,0;-7.7982,6.5087,0;;.868,1.5138,0;1.736,-.0012,0;-7.7923,7.5138,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-6.0602,7.5138,0;.868,2.5138,0;-2.5961,6.5138,0;-1.7301,6.0138,0;-3.4621,7.0138,0;-.864,5.5138,0;.868,3.5138,0;-4.3282,7.5138,0;.002,5.0138,0;2.6938,-.3125,0;-6.9262,8.0138,0;-5.1942,8.0138,0;.868,4.5138,0;-6.0602,6.5138,0;.8675,-1.4978,0;4.2858,.5024,0;2.6938,1.3169,0;-9.9663,6.2586,0;-9.9696,7.758,0;-8.6694,5.5061,0;-.4337,1.2545,0;-8.6672,8.5112,0;-7.3659,6.2574,0;-.4327,-.2506,0;.368,2.5138,0;1.368,2.5138,0;-2.8461,6.0808,0;-2.3461,6.9468,0;-1.4801,6.4468,0;-1.9801,5.5808,0;-3.7121,6.5808,0;-3.2121,7.4468,0;-.614,5.9468,0;-1.114,5.0808,0;.368,3.5138,0;1.368,3.5138,0;-4.5782,7.0808,0;-4.0782,7.9468,0;.252,5.4468,0;-.248,4.5808,0;-6.9262,8.5138,0;-5.1942,8.5138,0;1.301,4.7638,0;1.3004,-1.748,0;4.5358,.9354,0;

Duplicates CHEMBL109244_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109244_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109244_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109244_p0_t0.sdf

Formula	C₂₂H₂₈N₄O₃S
MW	428.55
InChIKey	HFZQHWABRPOZHE-LMDSNWCANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	15
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	5.0765
PSA	134.75
MR	122.107
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.06759
PM7_Total_Energy_ev	-4887.00357
PM7_Electronic_Energy_ev	-45032.57006
PM7_Dipole_Debye	10.04699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.232
PM7_LUMO_Energy_ev	-0.837
PM7_COSMO_Area_square_ang	400
PM7_COSMO_Volue_cubic_ang	530.02
PM7_Electron_Affinity_ev	0.837
PM7_Ionization_Energy_ev	8.232
PM7_Energy_Gap_ev	7.395
PM7_Global_Hardness_ev	3.6975
PM7_Global_Softness_ev	0.2704530087897228
PM7_Chemical_Potential_ev	-4.5345
PM7_Electronigativity_ev	4.5345
PM7_Back_Donation_Energy_ev	-0.924375
PM7_Electrophilicity_ev	2.7804854969574038
OPENEYE_Name	1-[6-[2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethylamino]hexyl]-3-phenyl-urea
SMILES	c1ccc(cc1)NC(=O)NCCCCCCNCCc2ccc(c3c2sc(n3)O)O
Canonical_SMILES	O=C(Nc1ccccc1)NCCCCCCNCCc1ccc(c2c1sc(n2)O)O
InChI	1/C22H28N4O3S/c27-18-11-10-16(20-19(18)26-22(29)30-20)12-15-23-13-6-1-2-7-14-24-21(28)25-17-8-4-3-5-9-17/h3-5,8-11,23,27H,1-2,6-7,12-15H2,(H,26,29)(H2,24,25,28)/f/h24-25,29H
InChI_3D	1S/C22H28N4O3S/c27-18-11-10-16(20-19(18)26-22(29)30-20)12-15-23-13-6-1-2-7-14-24-21(28)25-17-8-4-3-5-9-17/h3-5,8-11,23,27H,1-2,6-7,12-15H2,(H,26,29)(H2,24,25,28)
AuxInfo	1/1/N:17,16,1,2,3,19,18,5,6,4,7,15,22,21,20,8,10,11,9,12,14,13,26,25,24,23,28,27,29,30/E:(4,5)(8,9)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;s8;;s16;s16;s17;s15;s18;s19;s9d13;s10s14;s14s21;s20s22;d14;s11;s13;s12s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s26;s28;s29;/rC:-9.5333,6.5086,0;-9.5362,7.5086,0;-8.6687,6.0061,0;0,1.0058,0;-8.6657,8.0112,0;-7.7982,6.5087,0;;.868,1.5138,0;1.736,-.0012,0;-7.7923,7.5138,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-6.0602,7.5138,0;.868,2.5138,0;-2.5961,6.5138,0;-1.7301,6.0138,0;-3.4621,7.0138,0;-.864,5.5138,0;.868,3.5138,0;-4.3282,7.5138,0;.002,5.0138,0;2.6938,-.3125,0;-6.9262,8.0138,0;-5.1942,8.0138,0;.868,4.5138,0;-6.0602,6.5138,0;.8675,-1.4978,0;4.2858,.5024,0;2.6938,1.3169,0;-9.9663,6.2586,0;-9.9696,7.758,0;-8.6694,5.5061,0;-.4337,1.2545,0;-8.6672,8.5112,0;-7.3659,6.2574,0;-.4327,-.2506,0;.368,2.5138,0;1.368,2.5138,0;-2.8461,6.0808,0;-2.3461,6.9468,0;-1.4801,6.4468,0;-1.9801,5.5808,0;-3.7121,6.5808,0;-3.2121,7.4468,0;-.614,5.9468,0;-1.114,5.0808,0;.368,3.5138,0;1.368,3.5138,0;-4.5782,7.0808,0;-4.0782,7.9468,0;.252,5.4468,0;-.248,4.5808,0;-6.9262,8.5138,0;-5.1942,8.5138,0;1.301,4.7638,0;1.3004,-1.748,0;4.5358,.9354,0;
Duplicates	CHEMBL109244_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109244_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109244_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109244_p0_t0.sdf