CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191243_p0 (2533542)

Formula C₁₇H₁₂N₂O₂S

MW 308.35

InChIKey JUOPXDLOCDYPOW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.04

logP 2.7426

PSA 71.83

MR 90.2415

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.1782

PM7_Total_Energy_ev -3387.57888

PM7_Electronic_Energy_ev -23013.1662

PM7_Dipole_Debye 3.29281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.532

PM7_LUMO_Energy_ev -1.331

PM7_COSMO_Area_square_ang 316.18

PM7_COSMO_Volue_cubic_ang 342.95

PM7_Electron_Affinity_ev 1.331

PM7_Ionization_Energy_ev 8.532

PM7_Energy_Gap_ev 7.201

PM7_Global_Hardness_ev 3.6005

PM7_Global_Softness_ev 0.2777392028884877

PM7_Chemical_Potential_ev -4.9315

PM7_Electronigativity_ev 4.9315

PM7_Back_Donation_Energy_ev -0.900125

PM7_Electrophilicity_ev 3.3772659700041663

OPENEYE_Name (2~{Z})-2-benzylidene-6-methoxy-imidazo[2,1-b][1,3]benzothiazol-1-one

SMILES c1ccc(cc1)C=C2C(=O)N3c4ccc(cc4SC3=N2)OC

Canonical_SMILES COc1ccc2c(c1)sc1=N/C(=Cc3ccccc3)/C(=O)n21

InChI 1/C17H12N2O2S/c1-21-12-7-8-14-15(10-12)22-17-18-13(16(20)19(14)17)9-11-5-3-2-4-6-11/h2-10H,1H3

InChI_3D 1S/C17H12N2O2S/c1-21-12-7-8-14-15(10-12)22-17-18-13(16(20)19(14)17)9-11-5-3-2-4-6-11/h2-10H,1H3/b13-9-

AuxInfo 1/0/N:17,1,2,3,4,5,7,6,16,8,9,11,13,10,12,14,15,18,19,20,21,22/E:(3,4)(5,6)/rA:34nCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;;s13;;s9w13;;s13d15;s10s14s15;d14;s11s17;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s17;s17;/rC:7.7998,1.1927,0;6.9951,.5991,0;7.6938,2.1871,0;6.075,1.0039,0;6.7737,2.592,0;.8736,1.5067,0;.0051,1.0055,0;.8635,-.5043,0;5.9597,2.0024,0;1.7426,.9967,0;;1.7415,-.0079,0;4.2379,1.8138,0;3.2838,2.1191,0;3.2908,.4981,0;5.0443,2.4051,0;-.8736,-1.4956,0;4.2422,.8118,0;2.6984,1.3061,0;2.9706,3.0688,0;-.8685,-.4956,0;2.6967,-.3194,0;8.2575,.9914,0;7.0502,.1021,0;8.0975,2.4822,0;5.6726,.707,0;6.7208,3.0891,0;.8754,2.0067,0;-.4273,1.2566,0;.86,-1.0043,0;4.9899,2.9021,0;-.3736,-1.4981,0;-.8761,-1.9956,0;-1.3736,-1.4931,0;

Duplicates CHEMBL5191243_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191243_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191243_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191243_p0.sdf

Formula	C₁₇H₁₂N₂O₂S
MW	308.35
InChIKey	JUOPXDLOCDYPOW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.04
logP	2.7426
PSA	71.83
MR	90.2415
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.1782
PM7_Total_Energy_ev	-3387.57888
PM7_Electronic_Energy_ev	-23013.1662
PM7_Dipole_Debye	3.29281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.532
PM7_LUMO_Energy_ev	-1.331
PM7_COSMO_Area_square_ang	316.18
PM7_COSMO_Volue_cubic_ang	342.95
PM7_Electron_Affinity_ev	1.331
PM7_Ionization_Energy_ev	8.532
PM7_Energy_Gap_ev	7.201
PM7_Global_Hardness_ev	3.6005
PM7_Global_Softness_ev	0.2777392028884877
PM7_Chemical_Potential_ev	-4.9315
PM7_Electronigativity_ev	4.9315
PM7_Back_Donation_Energy_ev	-0.900125
PM7_Electrophilicity_ev	3.3772659700041663
OPENEYE_Name	(2~{Z})-2-benzylidene-6-methoxy-imidazo[2,1-b][1,3]benzothiazol-1-one
SMILES	c1ccc(cc1)C=C2C(=O)N3c4ccc(cc4SC3=N2)OC
Canonical_SMILES	COc1ccc2c(c1)sc1=N/C(=Cc3ccccc3)/C(=O)n21
InChI	1/C17H12N2O2S/c1-21-12-7-8-14-15(10-12)22-17-18-13(16(20)19(14)17)9-11-5-3-2-4-6-11/h2-10H,1H3
InChI_3D	1S/C17H12N2O2S/c1-21-12-7-8-14-15(10-12)22-17-18-13(16(20)19(14)17)9-11-5-3-2-4-6-11/h2-10H,1H3/b13-9-
AuxInfo	1/0/N:17,1,2,3,4,5,7,6,16,8,9,11,13,10,12,14,15,18,19,20,21,22/E:(3,4)(5,6)/rA:34nCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;;s13;;s9w13;;s13d15;s10s14s15;d14;s11s17;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s17;s17;/rC:7.7998,1.1927,0;6.9951,.5991,0;7.6938,2.1871,0;6.075,1.0039,0;6.7737,2.592,0;.8736,1.5067,0;.0051,1.0055,0;.8635,-.5043,0;5.9597,2.0024,0;1.7426,.9967,0;;1.7415,-.0079,0;4.2379,1.8138,0;3.2838,2.1191,0;3.2908,.4981,0;5.0443,2.4051,0;-.8736,-1.4956,0;4.2422,.8118,0;2.6984,1.3061,0;2.9706,3.0688,0;-.8685,-.4956,0;2.6967,-.3194,0;8.2575,.9914,0;7.0502,.1021,0;8.0975,2.4822,0;5.6726,.707,0;6.7208,3.0891,0;.8754,2.0067,0;-.4273,1.2566,0;.86,-1.0043,0;4.9899,2.9021,0;-.3736,-1.4981,0;-.8761,-1.9956,0;-1.3736,-1.4931,0;
Duplicates	CHEMBL5191243_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191243_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191243_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191243_p0.sdf