CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189359_p0_t0 (103602)

Formula C₂₀H₁₃NO₃S

MW 347.39

InChIKey JNLLZMRJLHYHTH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.5

logP 4.6654

PSA 98.6

MR 98.9379

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.21163

PM7_Total_Energy_ev -3879.39206

PM7_Electronic_Energy_ev -29434.34496

PM7_Dipole_Debye 5.2883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.775

PM7_LUMO_Energy_ev -1.429

PM7_COSMO_Area_square_ang 326.49

PM7_COSMO_Volue_cubic_ang 389.76

PM7_Electron_Affinity_ev 1.429

PM7_Ionization_Energy_ev 8.775

PM7_Energy_Gap_ev 7.346

PM7_Global_Hardness_ev 3.673

PM7_Global_Softness_ev 0.27225701061802343

PM7_Chemical_Potential_ev -5.102

PM7_Electronigativity_ev 5.102

PM7_Back_Donation_Energy_ev -0.91825

PM7_Electrophilicity_ev 3.5434799891097195

OPENEYE_Name 8-amino-9-benzoyl-thiepino[2,3-c]chromen-6-one

SMILES c1ccc(cc1)C(=O)C2=C(Sc3c(c4ccccc4oc3=O)C=C2)N

Canonical_SMILES NC1=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

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

AuxInfo 1/0/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)/rA:38nCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHH/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;/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;-5.7632,6.2217,0;-2.9879,3.6253,0;-1.6177,3.2027,0;.5305,5.3112,0;.2141,6.1174,0;

Duplicates ChEBI189359_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189359_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189359_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189359_p0_t0.sdf

Formula	C₂₀H₁₃NO₃S
MW	347.39
InChIKey	JNLLZMRJLHYHTH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.5
logP	4.6654
PSA	98.6
MR	98.9379
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.21163
PM7_Total_Energy_ev	-3879.39206
PM7_Electronic_Energy_ev	-29434.34496
PM7_Dipole_Debye	5.2883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.775
PM7_LUMO_Energy_ev	-1.429
PM7_COSMO_Area_square_ang	326.49
PM7_COSMO_Volue_cubic_ang	389.76
PM7_Electron_Affinity_ev	1.429
PM7_Ionization_Energy_ev	8.775
PM7_Energy_Gap_ev	7.346
PM7_Global_Hardness_ev	3.673
PM7_Global_Softness_ev	0.27225701061802343
PM7_Chemical_Potential_ev	-5.102
PM7_Electronigativity_ev	5.102
PM7_Back_Donation_Energy_ev	-0.91825
PM7_Electrophilicity_ev	3.5434799891097195
OPENEYE_Name	8-amino-9-benzoyl-thiepino[2,3-c]chromen-6-one
SMILES	c1ccc(cc1)C(=O)C2=C(Sc3c(c4ccccc4oc3=O)C=C2)N
Canonical_SMILES	NC1=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
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
AuxInfo	1/0/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)/rA:38nCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHH/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;/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;-5.7632,6.2217,0;-2.9879,3.6253,0;-1.6177,3.2027,0;.5305,5.3112,0;.2141,6.1174,0;
Duplicates	ChEBI189359_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189359_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189359_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189359_p0_t0.sdf