CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189359_p7_t0 (103603)

Formula C₂₀H₁₄NO₃S

MW 348.4

InChIKey JNLLZMRJLHYHTH-RFMVOWHJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 3.2483

PSA 100.22

MR 100.196

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.97003

PM7_Total_Energy_ev -3885.74068

PM7_Electronic_Energy_ev -29599.41918

PM7_Dipole_Debye 4.99887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.368

PM7_LUMO_Energy_ev -5.383

PM7_COSMO_Area_square_ang 331.29

PM7_COSMO_Volue_cubic_ang 388.44

PM7_Electron_Affinity_ev 5.383

PM7_Ionization_Energy_ev 12.368

PM7_Energy_Gap_ev 6.985

PM7_Global_Hardness_ev 3.4925

PM7_Global_Softness_ev 0.2863278453829635

PM7_Chemical_Potential_ev -8.8755

PM7_Electronigativity_ev 8.8755

PM7_Back_Donation_Energy_ev -0.873125

PM7_Electrophilicity_ev 11.27766646385111

OPENEYE_Name (9-benzoyl-6-oxo-thiepino[2,3-c]chromen-8-yl)ammonium

SMILES c1ccc(cc1)C(=O)C2=C(Sc3c(c4ccccc4oc3=O)C=C2)[NH3+]

Canonical_SMILES [NH3+]C1=C(C=Cc2c(S1)c(=O)oc1c2cccc1)C(=O)c1ccccc1

InChI 1/C20H13NO3S/c21-19-15(17(22)12-6-2-1-3-7-12)11-10-14-13-8-4-5-9-16(13)24-20(23)18(14)25-19/h1-11H,21H2/p+1/fC20H14NO3S/h21H/q+1

InChI_3D 1S/C20H13NO3S/c21-19-15(17(22)12-6-2-1-3-7-12)11-10-14-13-8-4-5-9-16(13)24-20(23)18(14)25-19/h1-11H,21H2/p+1

AuxInfo 1/1/N:1,3,4,2,5,7,8,6,9,13,14,11,10,15,16,12,20,17,18,19,21,23,22,24,25/E:(2,3)(6,7)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCCN+OOOSHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s10s13;s14;d15;d16;s17;s11s16;s18;d19;d20;s12s19;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s21;s21;s21;/rC:;5.5132,4.0567,0;-.8675,.4975,0;.8675,.4975,0;6.0132,4.9227,0;4.5132,4.0567,0;-.8675,1.5027,0;.8675,1.5027,0;5.5132,5.7887,0;4.0132,4.9227,0;0,2.0104,0;4.5132,5.7887,0;2.6478,3.9918,0;1.6923,3.6971,0;3.0132,4.9227,0;.866,4.2604,0;2.5132,5.7887,0;.7913,5.2576,0;3.0132,6.6548,0;0,3.7604,0;-.1396,5.6229,0;2.5132,7.5208,0;-.866,4.2604,0;4.0132,6.6548,0;1.5243,5.9378,0;0,-.5,0;5.7632,3.6237,0;-1.3001,.2469,0;1.3001,.2469,0;6.5132,4.9227,0;4.2632,3.6237,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.7632,6.2218,0;2.9879,3.6253,0;1.6177,3.2027,0;.0431,6.0884,0;-.3223,5.1575,0;-.605,5.8056,0;

Duplicates ChEBI189359_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189359_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189359_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189359_p7_t0.sdf

Formula	C₂₀H₁₄NO₃S
MW	348.4
InChIKey	JNLLZMRJLHYHTH-RFMVOWHJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	3.2483
PSA	100.22
MR	100.196
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.97003
PM7_Total_Energy_ev	-3885.74068
PM7_Electronic_Energy_ev	-29599.41918
PM7_Dipole_Debye	4.99887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.368
PM7_LUMO_Energy_ev	-5.383
PM7_COSMO_Area_square_ang	331.29
PM7_COSMO_Volue_cubic_ang	388.44
PM7_Electron_Affinity_ev	5.383
PM7_Ionization_Energy_ev	12.368
PM7_Energy_Gap_ev	6.985
PM7_Global_Hardness_ev	3.4925
PM7_Global_Softness_ev	0.2863278453829635
PM7_Chemical_Potential_ev	-8.8755
PM7_Electronigativity_ev	8.8755
PM7_Back_Donation_Energy_ev	-0.873125
PM7_Electrophilicity_ev	11.27766646385111
OPENEYE_Name	(9-benzoyl-6-oxo-thiepino[2,3-c]chromen-8-yl)ammonium
SMILES	c1ccc(cc1)C(=O)C2=C(Sc3c(c4ccccc4oc3=O)C=C2)[NH3+]
Canonical_SMILES	[NH3+]C1=C(C=Cc2c(S1)c(=O)oc1c2cccc1)C(=O)c1ccccc1
InChI	1/C20H13NO3S/c21-19-15(17(22)12-6-2-1-3-7-12)11-10-14-13-8-4-5-9-16(13)24-20(23)18(14)25-19/h1-11H,21H2/p+1/fC20H14NO3S/h21H/q+1
InChI_3D	1S/C20H13NO3S/c21-19-15(17(22)12-6-2-1-3-7-12)11-10-14-13-8-4-5-9-16(13)24-20(23)18(14)25-19/h1-11H,21H2/p+1
AuxInfo	1/1/N:1,3,4,2,5,7,8,6,9,13,14,11,10,15,16,12,20,17,18,19,21,23,22,24,25/E:(2,3)(6,7)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCCN+OOOSHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s10s13;s14;d15;d16;s17;s11s16;s18;d19;d20;s12s19;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s21;s21;s21;/rC:;5.5132,4.0567,0;-.8675,.4975,0;.8675,.4975,0;6.0132,4.9227,0;4.5132,4.0567,0;-.8675,1.5027,0;.8675,1.5027,0;5.5132,5.7887,0;4.0132,4.9227,0;0,2.0104,0;4.5132,5.7887,0;2.6478,3.9918,0;1.6923,3.6971,0;3.0132,4.9227,0;.866,4.2604,0;2.5132,5.7887,0;.7913,5.2576,0;3.0132,6.6548,0;0,3.7604,0;-.1396,5.6229,0;2.5132,7.5208,0;-.866,4.2604,0;4.0132,6.6548,0;1.5243,5.9378,0;0,-.5,0;5.7632,3.6237,0;-1.3001,.2469,0;1.3001,.2469,0;6.5132,4.9227,0;4.2632,3.6237,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.7632,6.2218,0;2.9879,3.6253,0;1.6177,3.2027,0;.0431,6.0884,0;-.3223,5.1575,0;-.605,5.8056,0;
Duplicates	ChEBI189359_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189359_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189359_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189359_p7_t0.sdf