CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192200_s0_p7 (2534568)

Formula C₁₅H₁₆N₃O₂S

MW 302.37

InChIKey QHYQMCDBOOZTIT-SAEXEWJNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 2.2547

PSA 107.35

MR 90.8666

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.87187

PM7_Total_Energy_ev -3377.71758

PM7_Electronic_Energy_ev -23761.81394

PM7_Dipole_Debye 4.31171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.754

PM7_LUMO_Energy_ev -4.924

PM7_COSMO_Area_square_ang 312.06

PM7_COSMO_Volue_cubic_ang 342.13

PM7_Electron_Affinity_ev 4.924

PM7_Ionization_Energy_ev 11.754

PM7_Energy_Gap_ev 6.83

PM7_Global_Hardness_ev 3.415

PM7_Global_Softness_ev 0.29282576866764276

PM7_Chemical_Potential_ev -8.339

PM7_Electronigativity_ev 8.339

PM7_Back_Donation_Energy_ev -0.85375

PM7_Electrophilicity_ev 10.181393997071742

OPENEYE_Name ~{N}-[(4~{a}~{S},7~{a}~{R})-5,6-dimethyl-4-oxo-4~{a},7~{a}-dihydro-3~{H}-thieno[2,3-d]pyrimidin-1-ium-2-yl]benzamide

SMILES c1ccc(cc1)C(=O)NC2=[NH+]C3C(C(=C(S3)C)C)C(=O)N2

Canonical_SMILES O=C(c1ccccc1)NC1=[NH][C@H]2[C@H](C(=O)N1)C(=C(S2)C)C

InChI 1/C15H15N3O2S/c1-8-9(2)21-14-11(8)13(20)17-15(18-14)16-12(19)10-6-4-3-5-7-10/h3-7,11,14H,1-2H3,(H2,16,17,18,19,20)/p+1/fC15H16N3O2S/h16-18H/q+1

InChI_3D 1S/C15H16N3O2S/c1-8-9(2)21-14-11(8)13(20)17-15(18-14)16-12(19)10-6-4-3-5-7-10/h3-7,11,14,18H,1-2H3,(H,16,19)(H,17,20)/t11-,14+/m0/s1

AuxInfo 1/1/N:14,15,1,2,3,4,5,7,8,6,12,11,9,13,10,18,17,16,20,19,21/E:(4,5)(6,7)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCN+NNOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;s6;s7s9;s12;s7;s8;d10s13;s9s10;s10s11;d9;d11;s8s13;s1;s2;s3;s4;s5;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;s16;/rC:-4.3436,2.4982,0;-3.4805,3.0033,0;-4.3435,1.4981,0;-2.6084,2.5032,0;-3.4715,.9981,0;-2.5995,1.4981,0;2.6938,-.3125,0;3.2858,.5023,0;.868,-.4978,0;0,1.0058,0;-1.732,1.0007,0;1.736,-.0012,0;1.736,1.0058,0;3.0028,-1.2636,0;4.2858,.5024,0;.868,1.5138,0;;-.8675,1.5032,0;.8675,-1.4978,0;-1.7291,.0007,0;2.6938,1.3169,0;-4.7773,2.7469,0;-3.4827,3.5033,0;-4.7761,1.2475,0;-2.1769,2.7558,0;-3.4715,.4981,0;1.7873,-.4986,0;1.7898,1.5029,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-.4327,-.2506,0;-.869,2.0032,0;.868,2.0138,0;

Duplicates CHEMBL5192200_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192200_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192200_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192200_s0_p7.sdf

Formula	C₁₅H₁₆N₃O₂S
MW	302.37
InChIKey	QHYQMCDBOOZTIT-SAEXEWJNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	2.2547
PSA	107.35
MR	90.8666
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.87187
PM7_Total_Energy_ev	-3377.71758
PM7_Electronic_Energy_ev	-23761.81394
PM7_Dipole_Debye	4.31171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.754
PM7_LUMO_Energy_ev	-4.924
PM7_COSMO_Area_square_ang	312.06
PM7_COSMO_Volue_cubic_ang	342.13
PM7_Electron_Affinity_ev	4.924
PM7_Ionization_Energy_ev	11.754
PM7_Energy_Gap_ev	6.83
PM7_Global_Hardness_ev	3.415
PM7_Global_Softness_ev	0.29282576866764276
PM7_Chemical_Potential_ev	-8.339
PM7_Electronigativity_ev	8.339
PM7_Back_Donation_Energy_ev	-0.85375
PM7_Electrophilicity_ev	10.181393997071742
OPENEYE_Name	~{N}-[(4~{a}~{S},7~{a}~{R})-5,6-dimethyl-4-oxo-4~{a},7~{a}-dihydro-3~{H}-thieno[2,3-d]pyrimidin-1-ium-2-yl]benzamide
SMILES	c1ccc(cc1)C(=O)NC2=[NH+]C3C(C(=C(S3)C)C)C(=O)N2
Canonical_SMILES	O=C(c1ccccc1)NC1=[NH][C@H]2[C@H](C(=O)N1)C(=C(S2)C)C
InChI	1/C15H15N3O2S/c1-8-9(2)21-14-11(8)13(20)17-15(18-14)16-12(19)10-6-4-3-5-7-10/h3-7,11,14H,1-2H3,(H2,16,17,18,19,20)/p+1/fC15H16N3O2S/h16-18H/q+1
InChI_3D	1S/C15H16N3O2S/c1-8-9(2)21-14-11(8)13(20)17-15(18-14)16-12(19)10-6-4-3-5-7-10/h3-7,11,14,18H,1-2H3,(H,16,19)(H,17,20)/t11-,14+/m0/s1
AuxInfo	1/1/N:14,15,1,2,3,4,5,7,8,6,12,11,9,13,10,18,17,16,20,19,21/E:(4,5)(6,7)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCN+NNOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;s6;s7s9;s12;s7;s8;d10s13;s9s10;s10s11;d9;d11;s8s13;s1;s2;s3;s4;s5;s12;s13;s14;s14;s14;s15;s15;s15;s17;s18;s16;/rC:-4.3436,2.4982,0;-3.4805,3.0033,0;-4.3435,1.4981,0;-2.6084,2.5032,0;-3.4715,.9981,0;-2.5995,1.4981,0;2.6938,-.3125,0;3.2858,.5023,0;.868,-.4978,0;0,1.0058,0;-1.732,1.0007,0;1.736,-.0012,0;1.736,1.0058,0;3.0028,-1.2636,0;4.2858,.5024,0;.868,1.5138,0;;-.8675,1.5032,0;.8675,-1.4978,0;-1.7291,.0007,0;2.6938,1.3169,0;-4.7773,2.7469,0;-3.4827,3.5033,0;-4.7761,1.2475,0;-2.1769,2.7558,0;-3.4715,.4981,0;1.7873,-.4986,0;1.7898,1.5029,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-.4327,-.2506,0;-.869,2.0032,0;.868,2.0138,0;
Duplicates	CHEMBL5192200_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192200_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192200_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192200_s0_p7.sdf