CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107666_t1 (8191)

Formula C₂₂H₂₉N₃O₅S₂

MW 479.61

InChIKey DMNGWDOHYVPJBN-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 3.6666

PSA 158

MR 127.989

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.65227

PM7_Total_Energy_ev -5482.33168

PM7_Electronic_Energy_ev -44927.26021

PM7_Dipole_Debye 7.33568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.157

PM7_LUMO_Energy_ev -0.995

PM7_COSMO_Area_square_ang 492.71

PM7_COSMO_Volue_cubic_ang 570.13

PM7_Electron_Affinity_ev 0.995

PM7_Ionization_Energy_ev 9.157

PM7_Energy_Gap_ev 8.162

PM7_Global_Hardness_ev 4.081

PM7_Global_Softness_ev 0.2450379808870375

PM7_Chemical_Potential_ev -5.076

PM7_Electronigativity_ev 5.076

PM7_Back_Donation_Energy_ev -1.02025

PM7_Electrophilicity_ev 3.156796863513845

OPENEYE_Name 4-hydroxy-7-[2-[2-[3-[2-(5-methyl-2-pyridyl)ethoxy]propylsulfonyl]ethylamino]ethyl]-3~{H}-1,3-benzothiazol-2-one

SMILES c1cc(c2c(c1CCNCCS(=O)(=O)CCCOCCc3ccc(cn3)C)sc(=O)[nH]2)O

Canonical_SMILES Cc1ccc(nc1)CCOCCCS(=O)(=O)CCNCCc1ccc(c2c1sc(=O)[nH]2)O

InChI 1/C22H29N3O5S2/c1-16-3-5-18(24-15-16)8-12-30-11-2-13-32(28,29)14-10-23-9-7-17-4-6-19(26)20-21(17)31-22(27)25-20/h3-6,15,23,26H,2,7-14H2,1H3,(H,25,27)/f/h25H

InChI_3D 1S/C22H29N3O5S2/c1-16-3-5-18(24-15-16)8-12-30-11-2-13-32(28,29)14-10-23-9-7-17-4-6-19(26)20-21(17)31-22(27)25-20/h3-6,15,23,26H,2,7-14H2,1H3,(H,25,27)

AuxInfo 1/1/N:13,16,2,1,4,3,14,15,17,18,20,19,21,22,5,6,7,11,9,8,10,12,25,23,24,28,29,26,27,30,31,32/E:(28,29)/F:m/E:m/CRV:32.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s2d5;s1;;s3d8;d7s8;s4;;s6;s7;s11;;s14;;s15;s16;s16;s18;s5d11;s8s12;s17s18;;;s9;d12;s19s20;s10s12;s21s22d26d27;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s28;/rC:0,1.0058,0;-8.6553,11.0191,0;;-7.7893,10.519,0;-9.5272,9.5189,0;-9.5243,10.5241,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;-7.7923,9.5138,0;3.2858,.5023,0;-10.3881,11.0279,0;.868,2.5138,0;-6.9262,9.0138,0;-3.4621,7.0138,0;.868,3.5138,0;.002,5.0138,0;-6.0602,8.5138,0;-4.3282,7.5138,0;-2.5961,6.5138,0;-.864,5.5138,0;-8.6612,9.0087,0;2.6938,-.3125,0;.868,4.5138,0;-1.2301,6.8798,0;-2.2301,5.1478,0;.8675,-1.4978,0;4.2858,.5024,0;-5.1942,8.0138,0;2.6938,1.3169,0;-1.7301,6.0138,0;-.4337,1.2545,0;-8.6538,11.5191,0;-.4327,-.2506,0;-7.3559,10.7683,0;-9.9617,9.2715,0;-10.64,10.596,0;-10.1362,11.4598,0;-10.82,11.2798,0;.368,2.5138,0;1.368,2.5138,0;-6.6762,9.4468,0;-7.1762,8.5808,0;-3.2121,7.4468,0;-3.7121,6.5808,0;.368,3.5138,0;1.368,3.5138,0;.252,5.4468,0;-.248,4.5808,0;-5.8102,8.9468,0;-6.3102,8.0808,0;-4.5782,7.0808,0;-4.0782,7.9468,0;-2.3461,6.9468,0;-2.8461,6.0808,0;-1.114,5.0808,0;-.614,5.9468,0;2.8483,-.788,0;1.301,4.7638,0;1.3004,-1.748,0;

Duplicates CHEMBL107666_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107666_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107666_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107666_t1.sdf

Formula	C₂₂H₂₉N₃O₅S₂
MW	479.61
InChIKey	DMNGWDOHYVPJBN-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	3.6666
PSA	158
MR	127.989
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.65227
PM7_Total_Energy_ev	-5482.33168
PM7_Electronic_Energy_ev	-44927.26021
PM7_Dipole_Debye	7.33568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.157
PM7_LUMO_Energy_ev	-0.995
PM7_COSMO_Area_square_ang	492.71
PM7_COSMO_Volue_cubic_ang	570.13
PM7_Electron_Affinity_ev	0.995
PM7_Ionization_Energy_ev	9.157
PM7_Energy_Gap_ev	8.162
PM7_Global_Hardness_ev	4.081
PM7_Global_Softness_ev	0.2450379808870375
PM7_Chemical_Potential_ev	-5.076
PM7_Electronigativity_ev	5.076
PM7_Back_Donation_Energy_ev	-1.02025
PM7_Electrophilicity_ev	3.156796863513845
OPENEYE_Name	4-hydroxy-7-[2-[2-[3-[2-(5-methyl-2-pyridyl)ethoxy]propylsulfonyl]ethylamino]ethyl]-3~{H}-1,3-benzothiazol-2-one
SMILES	c1cc(c2c(c1CCNCCS(=O)(=O)CCCOCCc3ccc(cn3)C)sc(=O)[nH]2)O
Canonical_SMILES	Cc1ccc(nc1)CCOCCCS(=O)(=O)CCNCCc1ccc(c2c1sc(=O)[nH]2)O
InChI	1/C22H29N3O5S2/c1-16-3-5-18(24-15-16)8-12-30-11-2-13-32(28,29)14-10-23-9-7-17-4-6-19(26)20-21(17)31-22(27)25-20/h3-6,15,23,26H,2,7-14H2,1H3,(H,25,27)/f/h25H
InChI_3D	1S/C22H29N3O5S2/c1-16-3-5-18(24-15-16)8-12-30-11-2-13-32(28,29)14-10-23-9-7-17-4-6-19(26)20-21(17)31-22(27)25-20/h3-6,15,23,26H,2,7-14H2,1H3,(H,25,27)
AuxInfo	1/1/N:13,16,2,1,4,3,14,15,17,18,20,19,21,22,5,6,7,11,9,8,10,12,25,23,24,28,29,26,27,30,31,32/E:(28,29)/F:m/E:m/CRV:32.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s2d5;s1;;s3d8;d7s8;s4;;s6;s7;s11;;s14;;s15;s16;s16;s18;s5d11;s8s12;s17s18;;;s9;d12;s19s20;s10s12;s21s22d26d27;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s28;/rC:0,1.0058,0;-8.6553,11.0191,0;;-7.7893,10.519,0;-9.5272,9.5189,0;-9.5243,10.5241,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;-7.7923,9.5138,0;3.2858,.5023,0;-10.3881,11.0279,0;.868,2.5138,0;-6.9262,9.0138,0;-3.4621,7.0138,0;.868,3.5138,0;.002,5.0138,0;-6.0602,8.5138,0;-4.3282,7.5138,0;-2.5961,6.5138,0;-.864,5.5138,0;-8.6612,9.0087,0;2.6938,-.3125,0;.868,4.5138,0;-1.2301,6.8798,0;-2.2301,5.1478,0;.8675,-1.4978,0;4.2858,.5024,0;-5.1942,8.0138,0;2.6938,1.3169,0;-1.7301,6.0138,0;-.4337,1.2545,0;-8.6538,11.5191,0;-.4327,-.2506,0;-7.3559,10.7683,0;-9.9617,9.2715,0;-10.64,10.596,0;-10.1362,11.4598,0;-10.82,11.2798,0;.368,2.5138,0;1.368,2.5138,0;-6.6762,9.4468,0;-7.1762,8.5808,0;-3.2121,7.4468,0;-3.7121,6.5808,0;.368,3.5138,0;1.368,3.5138,0;.252,5.4468,0;-.248,4.5808,0;-5.8102,8.9468,0;-6.3102,8.0808,0;-4.5782,7.0808,0;-4.0782,7.9468,0;-2.3461,6.9468,0;-2.8461,6.0808,0;-1.114,5.0808,0;-.614,5.9468,0;2.8483,-.788,0;1.301,4.7638,0;1.3004,-1.748,0;
Duplicates	CHEMBL107666_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107666_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107666_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107666_t1.sdf