CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183340 (98156)

Formula C₁₆H₁₃NO₂S

MW 283.34

InChIKey WPJZKSCMQWHANJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 3.3953

PSA 67.53

MR 82.058

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.62855

PM7_Total_Energy_ev -3094.00469

PM7_Electronic_Energy_ev -21407.83622

PM7_Dipole_Debye 4.35758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.608

PM7_LUMO_Energy_ev -0.976

PM7_COSMO_Area_square_ang 287.91

PM7_COSMO_Volue_cubic_ang 325.1

PM7_Electron_Affinity_ev 0.976

PM7_Ionization_Energy_ev 8.608

PM7_Energy_Gap_ev 7.632

PM7_Global_Hardness_ev 3.816

PM7_Global_Softness_ev 0.2620545073375262

PM7_Chemical_Potential_ev -4.792

PM7_Electronigativity_ev 4.792

PM7_Back_Donation_Energy_ev -0.954

PM7_Electrophilicity_ev 3.0088134171907757

OPENEYE_Name 4-hydroxy-1-methyl-3-phenylsulfanyl-quinolin-2-one

SMILES c1ccc(cc1)Sc2c(c3ccccc3n(c2=O)C)O

Canonical_SMILES Oc1c(Sc2ccccc2)c(=O)n(c2c1cccc2)C

InChI 1/C16H13NO2S/c1-17-13-10-6-5-9-12(13)14(18)15(16(17)19)20-11-7-3-2-4-8-11/h2-10,18H,1H3

InChI_3D 1S/C16H13NO2S/c1-17-13-10-6-5-9-12(13)14(18)15(16(17)19)20-11-7-3-2-4-8-11/h2-10,18H,1H3

AuxInfo 1/0/N:16,1,4,5,2,3,8,9,6,7,12,10,11,13,14,15,17,19,18,20/E:(3,4)(7,8)/rA:33nCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;d13;s14;;s11s15s16;d15;s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s19;/rC:7.6108,1.3497,0;;0,1.0089,0;6.749,1.8571,0;7.6081,.3497,0;.8707,-.4993,0;.8707,1.5185,0;5.8757,1.3594,0;6.7348,-.148,0;1.7371,0,0;1.7414,1.0089,0;5.8641,.3543,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;2.6154,2.5125,0;2.6125,1.5125,0;4.3535,1.4968,0;2.5983,-1.5053,0;4.3437,-.5122,0;8.0452,1.5973,0;-.4326,-.2506,0;-.4338,1.2576,0;6.7526,2.3571,0;8.0401,.0979,0;.8712,-.9993,0;.8707,2.0185,0;5.4449,1.6131,0;6.7334,-.648,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;2.1639,-1.7529,0;

Duplicates ChEBI183340

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183340.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183340.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183340.sdf

Formula	C₁₆H₁₃NO₂S
MW	283.34
InChIKey	WPJZKSCMQWHANJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	3.3953
PSA	67.53
MR	82.058
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.62855
PM7_Total_Energy_ev	-3094.00469
PM7_Electronic_Energy_ev	-21407.83622
PM7_Dipole_Debye	4.35758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.608
PM7_LUMO_Energy_ev	-0.976
PM7_COSMO_Area_square_ang	287.91
PM7_COSMO_Volue_cubic_ang	325.1
PM7_Electron_Affinity_ev	0.976
PM7_Ionization_Energy_ev	8.608
PM7_Energy_Gap_ev	7.632
PM7_Global_Hardness_ev	3.816
PM7_Global_Softness_ev	0.2620545073375262
PM7_Chemical_Potential_ev	-4.792
PM7_Electronigativity_ev	4.792
PM7_Back_Donation_Energy_ev	-0.954
PM7_Electrophilicity_ev	3.0088134171907757
OPENEYE_Name	4-hydroxy-1-methyl-3-phenylsulfanyl-quinolin-2-one
SMILES	c1ccc(cc1)Sc2c(c3ccccc3n(c2=O)C)O
Canonical_SMILES	Oc1c(Sc2ccccc2)c(=O)n(c2c1cccc2)C
InChI	1/C16H13NO2S/c1-17-13-10-6-5-9-12(13)14(18)15(16(17)19)20-11-7-3-2-4-8-11/h2-10,18H,1H3
InChI_3D	1S/C16H13NO2S/c1-17-13-10-6-5-9-12(13)14(18)15(16(17)19)20-11-7-3-2-4-8-11/h2-10,18H,1H3
AuxInfo	1/0/N:16,1,4,5,2,3,8,9,6,7,12,10,11,13,14,15,17,19,18,20/E:(3,4)(7,8)/rA:33nCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;d13;s14;;s11s15s16;d15;s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s19;/rC:7.6108,1.3497,0;;0,1.0089,0;6.749,1.8571,0;7.6081,.3497,0;.8707,-.4993,0;.8707,1.5185,0;5.8757,1.3594,0;6.7348,-.148,0;1.7371,0,0;1.7414,1.0089,0;5.8641,.3543,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;2.6154,2.5125,0;2.6125,1.5125,0;4.3535,1.4968,0;2.5983,-1.5053,0;4.3437,-.5122,0;8.0452,1.5973,0;-.4326,-.2506,0;-.4338,1.2576,0;6.7526,2.3571,0;8.0401,.0979,0;.8712,-.9993,0;.8707,2.0185,0;5.4449,1.6131,0;6.7334,-.648,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;2.1639,-1.7529,0;
Duplicates	ChEBI183340
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183340.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183340.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183340.sdf