CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109244_p0_t1 (9920)

Formula C₂₂H₂₉N₄O₃S

MW 429.56

InChIKey HFZQHWABRPOZHE-FMERKFBNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 14

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 3.2471

PSA 139.07

MR 124.168

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.13564

PM7_Total_Energy_ev -4896.282

PM7_Electronic_Energy_ev -46928.71401

PM7_Dipole_Debye 7.41923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.571

PM7_LUMO_Energy_ev -3.781

PM7_COSMO_Area_square_ang 388.8

PM7_COSMO_Volue_cubic_ang 525

PM7_Electron_Affinity_ev 3.781

PM7_Ionization_Energy_ev 11.571

PM7_Energy_Gap_ev 7.79

PM7_Global_Hardness_ev 3.895

PM7_Global_Softness_ev 0.25673940949935814

PM7_Chemical_Potential_ev -7.676

PM7_Electronigativity_ev 7.676

PM7_Back_Donation_Energy_ev -0.97375

PM7_Electrophilicity_ev 7.563668292682927

OPENEYE_Name 2-(4-hydroxy-2-oxo-3~{H}-1,3-benzothiazol-7-yl)ethyl-[6-(phenylcarbamoylamino)hexyl]ammonium

SMILES c1ccc(cc1)NC(=O)NCCCCCC[NH2+]CCc2ccc(c3c2sc(=O)[nH]3)O

Canonical_SMILES O=C(Nc1ccccc1)NCCCCCC[NH2+]CCc1ccc(c2c1sc(=O)[nH]2)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/h23-26H/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:17,16,1,2,3,19,18,5,6,4,7,15,22,20,21,8,10,11,9,12,14,13,26,25,24,23,29,28,27,30/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;s18;s15;s19;s9s13;s10s14;s14s20;s21s22;d13;d14;s11;s12s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s26;s29;/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;.868,10.5138,0;.868,3.5138,0;.868,5.5138,0;2.6938,-.3125,0;.002,13.0138,0;.868,11.5138,0;.868,4.5138,0;4.2858,.5024,0;-.864,11.5138,0;.8675,-1.4978,0;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;.368,10.5138,0;1.368,10.5138,0;.368,3.5138,0;1.368,3.5138,0;1.368,5.5138,0;.368,5.5138,0;2.8483,-.788,0;.435,13.2638,0;1.301,11.7638,0;.368,4.5138,0;1.368,4.5138,0;1.3004,-1.748,0;

Duplicates CHEMBL109244_p0_t1;CHEMBL109244_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109244_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109244_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109244_p0_t1.sdf

Formula	C₂₂H₂₉N₄O₃S
MW	429.56
InChIKey	HFZQHWABRPOZHE-FMERKFBNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	14
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	3.2471
PSA	139.07
MR	124.168
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.13564
PM7_Total_Energy_ev	-4896.282
PM7_Electronic_Energy_ev	-46928.71401
PM7_Dipole_Debye	7.41923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.571
PM7_LUMO_Energy_ev	-3.781
PM7_COSMO_Area_square_ang	388.8
PM7_COSMO_Volue_cubic_ang	525
PM7_Electron_Affinity_ev	3.781
PM7_Ionization_Energy_ev	11.571
PM7_Energy_Gap_ev	7.79
PM7_Global_Hardness_ev	3.895
PM7_Global_Softness_ev	0.25673940949935814
PM7_Chemical_Potential_ev	-7.676
PM7_Electronigativity_ev	7.676
PM7_Back_Donation_Energy_ev	-0.97375
PM7_Electrophilicity_ev	7.563668292682927
OPENEYE_Name	2-(4-hydroxy-2-oxo-3~{H}-1,3-benzothiazol-7-yl)ethyl-[6-(phenylcarbamoylamino)hexyl]ammonium
SMILES	c1ccc(cc1)NC(=O)NCCCCCC[NH2+]CCc2ccc(c3c2sc(=O)[nH]3)O
Canonical_SMILES	O=C(Nc1ccccc1)NCCCCCC[NH2+]CCc1ccc(c2c1sc(=O)[nH]2)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/h23-26H/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:17,16,1,2,3,19,18,5,6,4,7,15,22,20,21,8,10,11,9,12,14,13,26,25,24,23,29,28,27,30/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;s18;s15;s19;s9s13;s10s14;s14s20;s21s22;d13;d14;s11;s12s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s26;s29;/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;.868,10.5138,0;.868,3.5138,0;.868,5.5138,0;2.6938,-.3125,0;.002,13.0138,0;.868,11.5138,0;.868,4.5138,0;4.2858,.5024,0;-.864,11.5138,0;.8675,-1.4978,0;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;.368,10.5138,0;1.368,10.5138,0;.368,3.5138,0;1.368,3.5138,0;1.368,5.5138,0;.368,5.5138,0;2.8483,-.788,0;.435,13.2638,0;1.301,11.7638,0;.368,4.5138,0;1.368,4.5138,0;1.3004,-1.748,0;
Duplicates	CHEMBL109244_p0_t1;CHEMBL109244_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109244_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109244_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109244_p0_t1.sdf