CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196953_s0 (2539799)

Formula C₁₅H₂₁N₃O₃S

MW 323.41

InChIKey JRJAKLJVFMYFEU-DLKJCVRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 3.1905

PSA 121.69

MR 85.5483

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.90993

PM7_Total_Energy_ev -3748.40982

PM7_Electronic_Energy_ev -27386.72311

PM7_Dipole_Debye 2.10039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.412

PM7_LUMO_Energy_ev -0.389

PM7_COSMO_Area_square_ang 336.84

PM7_COSMO_Volue_cubic_ang 365.96

PM7_Electron_Affinity_ev 0.389

PM7_Ionization_Energy_ev 8.412

PM7_Energy_Gap_ev 8.023

PM7_Global_Hardness_ev 4.0115

PM7_Global_Softness_ev 0.2492833104823632

PM7_Chemical_Potential_ev -4.4005

PM7_Electronigativity_ev 4.4005

PM7_Back_Donation_Energy_ev -1.002875

PM7_Electrophilicity_ev 2.413610899912751

OPENEYE_Name 2-[[(2~{S})-tetrahydrofuran-2-yl]methylcarbamoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide

SMILES c1(c2c(sc1NC(=O)NCC3CCCO3)CCCC2)C(=O)N

Canonical_SMILES O=C(Nc1sc2c(c1C(=O)N)CCCC2)NC[C@@H]1CCCO1

InChI 1/C15H21N3O3S/c16-13(19)12-10-5-1-2-6-11(10)22-14(12)18-15(20)17-8-9-4-3-7-21-9/h9H,1-8H2,(H2,16,19)(H2,17,18,20)/f/h17-18H,16H2

InChI_3D 1S/C15H21N3O3S/c16-13(19)12-10-5-1-2-6-11(10)22-14(12)18-15(20)17-8-9-4-3-7-21-9/h9H,1-8H2,(H2,16,19)(H2,17,18,20)/t9-/m0/s1

AuxInfo 1/1/N:9,10,11,12,7,8,13,15,14,2,3,1,5,4,6,16,18,17,19,20,21,22/F:m/rA:43cCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:s1;d2;d1;s1;;s2;s3;s7;s8s9;;s11;s11;s12;s14;s5;s4s6;s6s15;d5;d6;s13s14;s3s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s18;/rC:2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;3.0028,-1.2636,0;4.7857,1.3684,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;7.3299,5.3632,0;7.8297,4.4954,0;6.3521,5.1537,0;7.1606,3.7501,0;6.2857,2.2345,0;2.3336,-2.0067,0;4.2858,.5024,0;5.7857,1.3685,0;3.9809,-1.4715,0;4.2857,2.2344,0;6.2431,4.1593,0;2.6938,1.3169,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;-.1729,1.475,0;7.7867,5.5665,0;7.175,5.8386,0;8.1645,4.124,0;8.2343,4.7892,0;6.3001,5.651,0;5.8521,5.1549,0;7.5653,3.4565,0;5.8527,2.4845,0;6.7187,1.9846,0;2.4881,-2.4822,0;1.8445,-1.9027,0;4.5358,.0694,0;6.0358,.9355,0;

Duplicates CHEMBL5196953_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196953_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196953_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196953_s0.sdf

Formula	C₁₅H₂₁N₃O₃S
MW	323.41
InChIKey	JRJAKLJVFMYFEU-DLKJCVRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	3.1905
PSA	121.69
MR	85.5483
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.90993
PM7_Total_Energy_ev	-3748.40982
PM7_Electronic_Energy_ev	-27386.72311
PM7_Dipole_Debye	2.10039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.412
PM7_LUMO_Energy_ev	-0.389
PM7_COSMO_Area_square_ang	336.84
PM7_COSMO_Volue_cubic_ang	365.96
PM7_Electron_Affinity_ev	0.389
PM7_Ionization_Energy_ev	8.412
PM7_Energy_Gap_ev	8.023
PM7_Global_Hardness_ev	4.0115
PM7_Global_Softness_ev	0.2492833104823632
PM7_Chemical_Potential_ev	-4.4005
PM7_Electronigativity_ev	4.4005
PM7_Back_Donation_Energy_ev	-1.002875
PM7_Electrophilicity_ev	2.413610899912751
OPENEYE_Name	2-[[(2~{S})-tetrahydrofuran-2-yl]methylcarbamoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide
SMILES	c1(c2c(sc1NC(=O)NCC3CCCO3)CCCC2)C(=O)N
Canonical_SMILES	O=C(Nc1sc2c(c1C(=O)N)CCCC2)NC[C@@H]1CCCO1
InChI	1/C15H21N3O3S/c16-13(19)12-10-5-1-2-6-11(10)22-14(12)18-15(20)17-8-9-4-3-7-21-9/h9H,1-8H2,(H2,16,19)(H2,17,18,20)/f/h17-18H,16H2
InChI_3D	1S/C15H21N3O3S/c16-13(19)12-10-5-1-2-6-11(10)22-14(12)18-15(20)17-8-9-4-3-7-21-9/h9H,1-8H2,(H2,16,19)(H2,17,18,20)/t9-/m0/s1
AuxInfo	1/1/N:9,10,11,12,7,8,13,15,14,2,3,1,5,4,6,16,18,17,19,20,21,22/F:m/rA:43cCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:s1;d2;d1;s1;;s2;s3;s7;s8s9;;s11;s11;s12;s14;s5;s4s6;s6s15;d5;d6;s13s14;s3s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s18;/rC:2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;3.0028,-1.2636,0;4.7857,1.3684,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;7.3299,5.3632,0;7.8297,4.4954,0;6.3521,5.1537,0;7.1606,3.7501,0;6.2857,2.2345,0;2.3336,-2.0067,0;4.2858,.5024,0;5.7857,1.3685,0;3.9809,-1.4715,0;4.2857,2.2344,0;6.2431,4.1593,0;2.6938,1.3169,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;-.1729,1.475,0;7.7867,5.5665,0;7.175,5.8386,0;8.1645,4.124,0;8.2343,4.7892,0;6.3001,5.651,0;5.8521,5.1549,0;7.5653,3.4565,0;5.8527,2.4845,0;6.7187,1.9846,0;2.4881,-2.4822,0;1.8445,-1.9027,0;4.5358,.0694,0;6.0358,.9355,0;
Duplicates	CHEMBL5196953_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196953_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196953_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196953_s0.sdf