CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107521_p7 (8035)

Formula C₁₅H₂₂N₃O₂S

MW 308.42

InChIKey NYFSCSHFDXTEPE-JTAZOQGCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.23

logP 2.4817

PSA 79.02

MR 91.9897

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.13821

PM7_Total_Energy_ev -3459.11375

PM7_Electronic_Energy_ev -25892.01193

PM7_Dipole_Debye 8.54188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.233

PM7_LUMO_Energy_ev -3.746

PM7_COSMO_Area_square_ang 329.92

PM7_COSMO_Volue_cubic_ang 368.6

PM7_Electron_Affinity_ev 3.746

PM7_Ionization_Energy_ev 11.233

PM7_Energy_Gap_ev 7.487

PM7_Global_Hardness_ev 3.7435

PM7_Global_Softness_ev 0.2671296914652064

PM7_Chemical_Potential_ev -7.4895

PM7_Electronigativity_ev 7.4895

PM7_Back_Donation_Energy_ev -0.935875

PM7_Electrophilicity_ev 7.492000834780286

OPENEYE_Name (11~{R})-5-(dimethylamino)-11-isobutyl-4-oxa-8-thia-6-aza-11-azoniatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one

SMILES c12c3c(sc1nc(oc2=O)N(C)C)C[NH+](CC3)CC(C)C

Canonical_SMILES CC(C[N@H+]1CCc2c(C1)sc1c2c(=O)oc(n1)N(C)C)C

InChI 1/C15H21N3O2S/c1-9(2)7-18-6-5-10-11(8-18)21-13-12(10)14(19)20-15(16-13)17(3)4/h9H,5-8H2,1-4H3/p+1/fC15H22N3O2S/h18H/q+1

InChI_3D 1S/C15H21N3O2S/c1-9(2)7-18-6-5-10-11(8-18)21-13-12(10)14(19)20-15(16-13)17(3)4/h9H,5-8H2,1-4H3/p+1

AuxInfo 1/1/N:10,11,12,13,7,9,14,8,15,2,3,1,4,5,6,16,18,17,19,20,21/E:(1,2)(3,4)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCNN+NOOSHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d2;d1;s1;;s2;s3;s7;;;;;;s10s11s14;s4d6;s8s9s14;s6s12s13;d5;s5s6;s3s4;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s17;/rC:1.9631,-.4291,0;2.9631,-.4326,0;3.2835,.528,0;1.6566,.5296,0;1.2916,-1.175,0;;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;7.4386,1.5027,0;7.2792,2.9079,0;-1.6505,-.5251,0;-1.28,1.1669,0;6.0334,1.3433,0;6.6563,2.1256,0;.6786,.7423,0;4.9434,-.0258,0;-.9769,.2139,0;1.5975,-2.1271,0;.3065,-.9587,0;2.4666,1.122,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;5.1174,-1.0602,0;4.6355,-1.4861,0;7.1272,1.1115,0;7.7501,1.8938,0;7.8298,1.1912,0;7.6704,2.5964,0;6.888,3.2193,0;7.5906,3.299,0;-1.281,-.8619,0;-2.02,-.1883,0;-1.9874,-.8946,0;-.8036,1.3184,0;-1.7565,1.0153,0;-1.4316,1.6433,0;5.6423,1.6547,0;6.4246,1.0318,0;6.2652,2.437,0;5.3829,-.2643,0;

Duplicates CHEMBL107521_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107521_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107521_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107521_p7.sdf

Formula	C₁₅H₂₂N₃O₂S
MW	308.42
InChIKey	NYFSCSHFDXTEPE-JTAZOQGCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.23
logP	2.4817
PSA	79.02
MR	91.9897
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.13821
PM7_Total_Energy_ev	-3459.11375
PM7_Electronic_Energy_ev	-25892.01193
PM7_Dipole_Debye	8.54188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.233
PM7_LUMO_Energy_ev	-3.746
PM7_COSMO_Area_square_ang	329.92
PM7_COSMO_Volue_cubic_ang	368.6
PM7_Electron_Affinity_ev	3.746
PM7_Ionization_Energy_ev	11.233
PM7_Energy_Gap_ev	7.487
PM7_Global_Hardness_ev	3.7435
PM7_Global_Softness_ev	0.2671296914652064
PM7_Chemical_Potential_ev	-7.4895
PM7_Electronigativity_ev	7.4895
PM7_Back_Donation_Energy_ev	-0.935875
PM7_Electrophilicity_ev	7.492000834780286
OPENEYE_Name	(11~{R})-5-(dimethylamino)-11-isobutyl-4-oxa-8-thia-6-aza-11-azoniatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one
SMILES	c12c3c(sc1nc(oc2=O)N(C)C)C[NH+](CC3)CC(C)C
Canonical_SMILES	CC(C[N@H+]1CCc2c(C1)sc1c2c(=O)oc(n1)N(C)C)C
InChI	1/C15H21N3O2S/c1-9(2)7-18-6-5-10-11(8-18)21-13-12(10)14(19)20-15(16-13)17(3)4/h9H,5-8H2,1-4H3/p+1/fC15H22N3O2S/h18H/q+1
InChI_3D	1S/C15H21N3O2S/c1-9(2)7-18-6-5-10-11(8-18)21-13-12(10)14(19)20-15(16-13)17(3)4/h9H,5-8H2,1-4H3/p+1
AuxInfo	1/1/N:10,11,12,13,7,9,14,8,15,2,3,1,4,5,6,16,18,17,19,20,21/E:(1,2)(3,4)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCNN+NOOSHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d2;d1;s1;;s2;s3;s7;;;;;;s10s11s14;s4d6;s8s9s14;s6s12s13;d5;s5s6;s3s4;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s17;/rC:1.9631,-.4291,0;2.9631,-.4326,0;3.2835,.528,0;1.6566,.5296,0;1.2916,-1.175,0;;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;7.4386,1.5027,0;7.2792,2.9079,0;-1.6505,-.5251,0;-1.28,1.1669,0;6.0334,1.3433,0;6.6563,2.1256,0;.6786,.7423,0;4.9434,-.0258,0;-.9769,.2139,0;1.5975,-2.1271,0;.3065,-.9587,0;2.4666,1.122,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;5.1174,-1.0602,0;4.6355,-1.4861,0;7.1272,1.1115,0;7.7501,1.8938,0;7.8298,1.1912,0;7.6704,2.5964,0;6.888,3.2193,0;7.5906,3.299,0;-1.281,-.8619,0;-2.02,-.1883,0;-1.9874,-.8946,0;-.8036,1.3184,0;-1.7565,1.0153,0;-1.4316,1.6433,0;5.6423,1.6547,0;6.4246,1.0318,0;6.2652,2.437,0;5.3829,-.2643,0;
Duplicates	CHEMBL107521_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107521_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107521_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107521_p7.sdf