CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109244_p7_t0 (9921)

Formula C₂₂H₂₉N₄O₃S

MW 429.56

InChIKey HFZQHWABRPOZHE-YADTWPDUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 15

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 3.6594

PSA 139.33

MR 123.365

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.92881

PM7_Total_Energy_ev -4894.54343

PM7_Electronic_Energy_ev -45326.65724

PM7_Dipole_Debye 18.22194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.07

PM7_LUMO_Energy_ev -4.041

PM7_COSMO_Area_square_ang 407.51

PM7_COSMO_Volue_cubic_ang 532.19

PM7_Electron_Affinity_ev 4.041

PM7_Ionization_Energy_ev 11.07

PM7_Energy_Gap_ev 7.029

PM7_Global_Hardness_ev 3.5145

PM7_Global_Softness_ev 0.28453549580310145

PM7_Chemical_Potential_ev -7.5555

PM7_Electronigativity_ev 7.5555

PM7_Back_Donation_Energy_ev -0.878625

PM7_Electrophilicity_ev 8.121436939820743

OPENEYE_Name 2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethyl-[6-(phenylcarbamoylamino)hexyl]ammonium

SMILES c1ccc(cc1)NC(=O)NCCCCCC[NH2+]CCc2ccc(c3c2sc(n3)O)O

Canonical_SMILES O=C(Nc1ccccc1)NCCCCCC[NH2+]CCc1ccc(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)/p+1/fC22H29N4O3S/h23-25,29H/q+1

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)/p+1

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:59nCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:-2.6051,14.519,0;-1.7405,15.0215,0;-2.608,13.519,0;0,1.0058,0;-.87,14.5189,0;-1.7375,13.0164,0;;.868,1.5138,0;1.736,-.0012,0;-.864,13.5138,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.002,12.0138,0;.868,2.5138,0;.868,8.5138,0;.868,7.5138,0;.868,9.5138,0;.868,6.5138,0;.868,3.5138,0;.868,10.5138,0;.868,5.5138,0;2.6938,-.3125,0;.002,13.0138,0;.868,11.5138,0;.868,4.5138,0;-.864,11.5138,0;.8675,-1.4978,0;4.2858,.5024,0;2.6938,1.3169,0;-3.0381,14.769,0;-1.7412,15.5215,0;-3.0414,13.2696,0;-.4337,1.2545,0;-.4377,14.7702,0;-1.739,12.5164,0;-.4327,-.2506,0;.368,2.5138,0;1.368,2.5138,0;.368,8.5138,0;1.368,8.5138,0;1.368,7.5138,0;.368,7.5138,0;.368,9.5138,0;1.368,9.5138,0;1.368,6.5138,0;.368,6.5138,0;.368,3.5138,0;1.368,3.5138,0;.368,10.5138,0;1.368,10.5138,0;1.368,5.5138,0;.368,5.5138,0;.435,13.2638,0;1.301,11.7638,0;.368,4.5138,0;1.3004,-1.748,0;4.5358,.9354,0;1.368,4.5138,0;

Duplicates CHEMBL109244_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109244_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109244_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109244_p7_t0.sdf

Formula	C₂₂H₂₉N₄O₃S
MW	429.56
InChIKey	HFZQHWABRPOZHE-YADTWPDUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	15
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	3.6594
PSA	139.33
MR	123.365
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.92881
PM7_Total_Energy_ev	-4894.54343
PM7_Electronic_Energy_ev	-45326.65724
PM7_Dipole_Debye	18.22194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.07
PM7_LUMO_Energy_ev	-4.041
PM7_COSMO_Area_square_ang	407.51
PM7_COSMO_Volue_cubic_ang	532.19
PM7_Electron_Affinity_ev	4.041
PM7_Ionization_Energy_ev	11.07
PM7_Energy_Gap_ev	7.029
PM7_Global_Hardness_ev	3.5145
PM7_Global_Softness_ev	0.28453549580310145
PM7_Chemical_Potential_ev	-7.5555
PM7_Electronigativity_ev	7.5555
PM7_Back_Donation_Energy_ev	-0.878625
PM7_Electrophilicity_ev	8.121436939820743
OPENEYE_Name	2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethyl-[6-(phenylcarbamoylamino)hexyl]ammonium
SMILES	c1ccc(cc1)NC(=O)NCCCCCC[NH2+]CCc2ccc(c3c2sc(n3)O)O
Canonical_SMILES	O=C(Nc1ccccc1)NCCCCCC[NH2+]CCc1ccc(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)/p+1/fC22H29N4O3S/h23-25,29H/q+1
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)/p+1
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:59nCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:-2.6051,14.519,0;-1.7405,15.0215,0;-2.608,13.519,0;0,1.0058,0;-.87,14.5189,0;-1.7375,13.0164,0;;.868,1.5138,0;1.736,-.0012,0;-.864,13.5138,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.002,12.0138,0;.868,2.5138,0;.868,8.5138,0;.868,7.5138,0;.868,9.5138,0;.868,6.5138,0;.868,3.5138,0;.868,10.5138,0;.868,5.5138,0;2.6938,-.3125,0;.002,13.0138,0;.868,11.5138,0;.868,4.5138,0;-.864,11.5138,0;.8675,-1.4978,0;4.2858,.5024,0;2.6938,1.3169,0;-3.0381,14.769,0;-1.7412,15.5215,0;-3.0414,13.2696,0;-.4337,1.2545,0;-.4377,14.7702,0;-1.739,12.5164,0;-.4327,-.2506,0;.368,2.5138,0;1.368,2.5138,0;.368,8.5138,0;1.368,8.5138,0;1.368,7.5138,0;.368,7.5138,0;.368,9.5138,0;1.368,9.5138,0;1.368,6.5138,0;.368,6.5138,0;.368,3.5138,0;1.368,3.5138,0;.368,10.5138,0;1.368,10.5138,0;1.368,5.5138,0;.368,5.5138,0;.435,13.2638,0;1.301,11.7638,0;.368,4.5138,0;1.3004,-1.748,0;4.5358,.9354,0;1.368,4.5138,0;
Duplicates	CHEMBL109244_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109244_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109244_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109244_p7_t0.sdf