CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191436 (2533759)

Formula C₂₁H₂₀N₄OS

MW 376.48

InChIKey QBFBUPPMGQDWQW-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 4.9856

PSA 82.56

MR 110.832

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.27155

PM7_Total_Energy_ev -4064.98676

PM7_Electronic_Energy_ev -32821.07777

PM7_Dipole_Debye 2.94545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.882

PM7_LUMO_Energy_ev -0.655

PM7_COSMO_Area_square_ang 387.45

PM7_COSMO_Volue_cubic_ang 440.91

PM7_Electron_Affinity_ev 0.655

PM7_Ionization_Energy_ev 7.882

PM7_Energy_Gap_ev 7.227

PM7_Global_Hardness_ev 3.6135

PM7_Global_Softness_ev 0.2767400027674

PM7_Chemical_Potential_ev -4.2685

PM7_Electronigativity_ev 4.2685

PM7_Back_Donation_Energy_ev -0.903375

PM7_Electrophilicity_ev 2.521114189843642

OPENEYE_Name ~{N}'-ethyl-4-(pyrido[3,2-b][1,4]benzothiazin-10-ylmethyl)benzohydrazide

SMILES c1ccc2c(c1)N(c3c(cccn3)S2)Cc4ccc(cc4)C(=O)NNCC

Canonical_SMILES CCNNC(=O)c1ccc(cc1)CN1c2ccccc2Sc2c1nccc2

InChI 1/C21H20N4OS/c1-2-23-24-21(26)16-11-9-15(10-12-16)14-25-17-6-3-4-7-18(17)27-19-8-5-13-22-20(19)25/h3-13,23H,2,14H2,1H3,(H,24,26)/f/h24H

InChI_3D 1S/C21H20N4OS/c1-2-23-24-21(26)16-11-9-15(10-12-16)14-25-17-6-3-4-7-18(17)27-19-8-5-13-22-20(19)25/h3-13,23H,2,14H2,1H3,(H,24,26)

AuxInfo 1/1/N:19,21,1,2,3,8,9,10,6,7,4,5,11,20,13,12,14,15,16,17,18,22,25,24,23,26,27/E:(9,10)(11,12)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s5;s1;s2;d3;s3;s4d5;s6d7;d8;d9s14;s10;d16;s12;;s13;s19;d11s17;s14s17s20;s18;s21s24;d18;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s21;s21;s24;s25;/rC:;.0004,-1.0081,0;-5.2154,-1.0085,0;-1.7561,4.0191,0;-3.4911,4.0145,0;-1.7534,3.0139,0;-3.4884,3.0093,0;-.8739,.5066,0;-.8732,-1.5096,0;-4.3475,-1.5061,0;-5.2154,-.0028,0;-2.6249,4.5143,0;-2.6195,2.5039,0;-1.7419,-.0006,0;-1.7416,-1.0087,0;-3.4783,-1.0085,0;-3.4796,-.0028,0;-2.6276,5.5143,0;-5.2323,8.0073,0;-2.6169,1.5039,0;-4.365,7.5096,0;-4.3475,.5051,0;-2.6142,.5039,0;-3.4949,6.012,0;-3.4976,7.012,0;-1.7629,6.0166,0;-2.6116,-1.5074,0;.4332,.2497,0;.4332,-1.2585,0;-5.648,-1.2592,0;-1.3241,4.2709,0;-3.9244,4.2639,0;-1.319,2.7663,0;-3.9215,2.7594,0;-.8748,1.0066,0;-.8737,-2.0096,0;-4.3477,-2.0061,0;-5.6491,.2459,0;-5.4812,7.5737,0;-4.9835,8.441,0;-5.666,8.2562,0;-2.1169,1.5052,0;-3.1169,1.5026,0;-4.1161,7.9433,0;-4.6138,7.076,0;-3.9273,5.7608,0;-3.0653,7.2631,0;

Duplicates CHEMBL5191436

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191436.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191436.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191436.sdf

Formula	C₂₁H₂₀N₄OS
MW	376.48
InChIKey	QBFBUPPMGQDWQW-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	4.9856
PSA	82.56
MR	110.832
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.27155
PM7_Total_Energy_ev	-4064.98676
PM7_Electronic_Energy_ev	-32821.07777
PM7_Dipole_Debye	2.94545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.882
PM7_LUMO_Energy_ev	-0.655
PM7_COSMO_Area_square_ang	387.45
PM7_COSMO_Volue_cubic_ang	440.91
PM7_Electron_Affinity_ev	0.655
PM7_Ionization_Energy_ev	7.882
PM7_Energy_Gap_ev	7.227
PM7_Global_Hardness_ev	3.6135
PM7_Global_Softness_ev	0.2767400027674
PM7_Chemical_Potential_ev	-4.2685
PM7_Electronigativity_ev	4.2685
PM7_Back_Donation_Energy_ev	-0.903375
PM7_Electrophilicity_ev	2.521114189843642
OPENEYE_Name	~{N}'-ethyl-4-(pyrido[3,2-b][1,4]benzothiazin-10-ylmethyl)benzohydrazide
SMILES	c1ccc2c(c1)N(c3c(cccn3)S2)Cc4ccc(cc4)C(=O)NNCC
Canonical_SMILES	CCNNC(=O)c1ccc(cc1)CN1c2ccccc2Sc2c1nccc2
InChI	1/C21H20N4OS/c1-2-23-24-21(26)16-11-9-15(10-12-16)14-25-17-6-3-4-7-18(17)27-19-8-5-13-22-20(19)25/h3-13,23H,2,14H2,1H3,(H,24,26)/f/h24H
InChI_3D	1S/C21H20N4OS/c1-2-23-24-21(26)16-11-9-15(10-12-16)14-25-17-6-3-4-7-18(17)27-19-8-5-13-22-20(19)25/h3-13,23H,2,14H2,1H3,(H,24,26)
AuxInfo	1/1/N:19,21,1,2,3,8,9,10,6,7,4,5,11,20,13,12,14,15,16,17,18,22,25,24,23,26,27/E:(9,10)(11,12)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s5;s1;s2;d3;s3;s4d5;s6d7;d8;d9s14;s10;d16;s12;;s13;s19;d11s17;s14s17s20;s18;s21s24;d18;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s21;s21;s24;s25;/rC:;.0004,-1.0081,0;-5.2154,-1.0085,0;-1.7561,4.0191,0;-3.4911,4.0145,0;-1.7534,3.0139,0;-3.4884,3.0093,0;-.8739,.5066,0;-.8732,-1.5096,0;-4.3475,-1.5061,0;-5.2154,-.0028,0;-2.6249,4.5143,0;-2.6195,2.5039,0;-1.7419,-.0006,0;-1.7416,-1.0087,0;-3.4783,-1.0085,0;-3.4796,-.0028,0;-2.6276,5.5143,0;-5.2323,8.0073,0;-2.6169,1.5039,0;-4.365,7.5096,0;-4.3475,.5051,0;-2.6142,.5039,0;-3.4949,6.012,0;-3.4976,7.012,0;-1.7629,6.0166,0;-2.6116,-1.5074,0;.4332,.2497,0;.4332,-1.2585,0;-5.648,-1.2592,0;-1.3241,4.2709,0;-3.9244,4.2639,0;-1.319,2.7663,0;-3.9215,2.7594,0;-.8748,1.0066,0;-.8737,-2.0096,0;-4.3477,-2.0061,0;-5.6491,.2459,0;-5.4812,7.5737,0;-4.9835,8.441,0;-5.666,8.2562,0;-2.1169,1.5052,0;-3.1169,1.5026,0;-4.1161,7.9433,0;-4.6138,7.076,0;-3.9273,5.7608,0;-3.0653,7.2631,0;
Duplicates	CHEMBL5191436
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191436.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191436.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191436.sdf