CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112060_t0 (13186)

Formula C₁₄H₁₀N₂O₃S

MW 286.3

InChIKey WRHRPRGUICELEZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 4.4429

PSA 100.99

MR 77.4585

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.06002

PM7_Total_Energy_ev -3285.06356

PM7_Electronic_Energy_ev -20743.0079

PM7_Dipole_Debye 5.76714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.826

PM7_LUMO_Energy_ev -1.292

PM7_COSMO_Area_square_ang 291.3

PM7_COSMO_Volue_cubic_ang 315.29

PM7_Electron_Affinity_ev 1.292

PM7_Ionization_Energy_ev 8.826

PM7_Energy_Gap_ev 7.534

PM7_Global_Hardness_ev 3.767

PM7_Global_Softness_ev 0.2654632333421821

PM7_Chemical_Potential_ev -5.059

PM7_Electronigativity_ev 5.059

PM7_Back_Donation_Energy_ev -0.94175

PM7_Electrophilicity_ev 3.3970641093708522

OPENEYE_Name 2-[(2-nitrophenyl)methylsulfanyl]-1,3-benzoxazole

SMILES c1ccc(c(c1)CSc2nc3ccccc3o2)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccccc1CSc1nc2c(o1)cccc2

InChI 1/C14H10N2O3S/c17-16(18)12-7-3-1-5-10(12)9-20-14-15-11-6-2-4-8-13(11)19-14/h1-8H,9H2

InChI_3D 1S/C14H11N2O3S/c17-16(18)12-7-3-1-5-10(12)9-20-14-15-11-6-2-4-8-13(11)19-14/h1-8H,9H2,(H,17,18)

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,14,9,10,11,12,13,15,16,17,18,19,20/E:(17,18)/CRV:16.5/rA:30nCCCCCCCCCCCCCCNN+O-OOSHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s9;s10d13;s11;s16;d16;s12s13;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;/rC:5.2804,3.9696,0;;6.2804,3.9755,0;0,1.0058,0;4.7805,3.1035,0;.868,-.4978,0;6.7856,3.1065,0;.868,1.5138,0;5.2857,2.2345,0;1.736,-.0012,0;6.2908,2.2316,0;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;2.6938,-.3125,0;6.7934,1.367,0;7.7934,1.3701,0;6.2961,.4995,0;2.6938,1.3169,0;4.2858,.5024,0;5.0291,4.4018,0;-.4327,-.2506,0;6.5285,4.4096,0;-.4337,1.2545,0;4.2805,3.1027,0;.8677,-.9978,0;7.2856,3.1095,0;.868,2.0138,0;5.2188,1.1184,0;4.3527,1.6184,0;

Duplicates CHEMBL112060_t0;CHEMBL112060_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112060_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112060_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112060_t0.sdf

Formula	C₁₄H₁₀N₂O₃S
MW	286.3
InChIKey	WRHRPRGUICELEZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	4.4429
PSA	100.99
MR	77.4585
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.06002
PM7_Total_Energy_ev	-3285.06356
PM7_Electronic_Energy_ev	-20743.0079
PM7_Dipole_Debye	5.76714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.826
PM7_LUMO_Energy_ev	-1.292
PM7_COSMO_Area_square_ang	291.3
PM7_COSMO_Volue_cubic_ang	315.29
PM7_Electron_Affinity_ev	1.292
PM7_Ionization_Energy_ev	8.826
PM7_Energy_Gap_ev	7.534
PM7_Global_Hardness_ev	3.767
PM7_Global_Softness_ev	0.2654632333421821
PM7_Chemical_Potential_ev	-5.059
PM7_Electronigativity_ev	5.059
PM7_Back_Donation_Energy_ev	-0.94175
PM7_Electrophilicity_ev	3.3970641093708522
OPENEYE_Name	2-[(2-nitrophenyl)methylsulfanyl]-1,3-benzoxazole
SMILES	c1ccc(c(c1)CSc2nc3ccccc3o2)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccccc1CSc1nc2c(o1)cccc2
InChI	1/C14H10N2O3S/c17-16(18)12-7-3-1-5-10(12)9-20-14-15-11-6-2-4-8-13(11)19-14/h1-8H,9H2
InChI_3D	1S/C14H11N2O3S/c17-16(18)12-7-3-1-5-10(12)9-20-14-15-11-6-2-4-8-13(11)19-14/h1-8H,9H2,(H,17,18)
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,14,9,10,11,12,13,15,16,17,18,19,20/E:(17,18)/CRV:16.5/rA:30nCCCCCCCCCCCCCCNN+O-OOSHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s9;s10d13;s11;s16;d16;s12s13;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;/rC:5.2804,3.9696,0;;6.2804,3.9755,0;0,1.0058,0;4.7805,3.1035,0;.868,-.4978,0;6.7856,3.1065,0;.868,1.5138,0;5.2857,2.2345,0;1.736,-.0012,0;6.2908,2.2316,0;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;2.6938,-.3125,0;6.7934,1.367,0;7.7934,1.3701,0;6.2961,.4995,0;2.6938,1.3169,0;4.2858,.5024,0;5.0291,4.4018,0;-.4327,-.2506,0;6.5285,4.4096,0;-.4337,1.2545,0;4.2805,3.1027,0;.8677,-.9978,0;7.2856,3.1095,0;.868,2.0138,0;5.2188,1.1184,0;4.3527,1.6184,0;
Duplicates	CHEMBL112060_t0;CHEMBL112060_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112060_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112060_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112060_t0.sdf