CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106804_p7 (7215)

Formula C₁₃H₁₈N₃O₂S

MW 280.36

InChIKey PGQQIJDMECMLMK-ZTKIVGGHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 2

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 1.48

logP 1.8456

PSA 79.02

MR 82.3757

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.44488

PM7_Total_Energy_ev -3159.121

PM7_Electronic_Energy_ev -22208.32679

PM7_Dipole_Debye 10.89247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.273

PM7_LUMO_Energy_ev -3.796

PM7_COSMO_Area_square_ang 294.94

PM7_COSMO_Volue_cubic_ang 321.89

PM7_Electron_Affinity_ev 3.796

PM7_Ionization_Energy_ev 11.273

PM7_Energy_Gap_ev 7.477

PM7_Global_Hardness_ev 3.7385

PM7_Global_Softness_ev 0.2674869600106995

PM7_Chemical_Potential_ev -7.5345

PM7_Electronigativity_ev 7.5345

PM7_Back_Donation_Energy_ev -0.934625

PM7_Electrophilicity_ev 7.592442189380768

OPENEYE_Name (11~{S})-5-(dimethylamino)-11-ethyl-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

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

InChI 1/C13H17N3O2S/c1-4-16-6-5-8-9(7-16)19-11-10(8)12(17)18-13(14-11)15(2)3/h4-7H2,1-3H3/p+1/fC13H18N3O2S/h16H/q+1

InChI_3D 1S/C13H17N3O2S/c1-4-16-6-5-8-9(7-16)19-11-10(8)12(17)18-13(14-11)15(2)3/h4-7H2,1-3H3/p+1

AuxInfo 1/1/N:10,11,12,13,7,9,8,2,3,1,4,5,6,14,16,15,17,18,19/E:(2,3)/F:m/E:m/rA:37cCCCCCCCCCCCCCNN+NOOSHHHHHHHHHHHHHHHHHH/rB:s1;d2;d1;s1;;s2;s3;s7;;;;s10;s4d6;s8s9s13;s6s11s12;d5;s5s6;s3s4;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s15;/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;6.6563,2.1256,0;-1.6505,-.5251,0;-1.28,1.1669,0;6.0334,1.3433,0;.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;6.2652,2.437,0;7.0475,1.8141,0;6.9678,2.5167,0;-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;6.4246,1.0318,0;5.6423,1.6547,0;5.3829,-.2643,0;

Duplicates CHEMBL106804_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106804_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106804_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106804_p7.sdf

Formula	C₁₃H₁₈N₃O₂S
MW	280.36
InChIKey	PGQQIJDMECMLMK-ZTKIVGGHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	2
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	1.48
logP	1.8456
PSA	79.02
MR	82.3757
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.44488
PM7_Total_Energy_ev	-3159.121
PM7_Electronic_Energy_ev	-22208.32679
PM7_Dipole_Debye	10.89247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.273
PM7_LUMO_Energy_ev	-3.796
PM7_COSMO_Area_square_ang	294.94
PM7_COSMO_Volue_cubic_ang	321.89
PM7_Electron_Affinity_ev	3.796
PM7_Ionization_Energy_ev	11.273
PM7_Energy_Gap_ev	7.477
PM7_Global_Hardness_ev	3.7385
PM7_Global_Softness_ev	0.2674869600106995
PM7_Chemical_Potential_ev	-7.5345
PM7_Electronigativity_ev	7.5345
PM7_Back_Donation_Energy_ev	-0.934625
PM7_Electrophilicity_ev	7.592442189380768
OPENEYE_Name	(11~{S})-5-(dimethylamino)-11-ethyl-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
Canonical_SMILES	CC[N@H+]1CCc2c(C1)sc1c2c(=O)oc(n1)N(C)C
InChI	1/C13H17N3O2S/c1-4-16-6-5-8-9(7-16)19-11-10(8)12(17)18-13(14-11)15(2)3/h4-7H2,1-3H3/p+1/fC13H18N3O2S/h16H/q+1
InChI_3D	1S/C13H17N3O2S/c1-4-16-6-5-8-9(7-16)19-11-10(8)12(17)18-13(14-11)15(2)3/h4-7H2,1-3H3/p+1
AuxInfo	1/1/N:10,11,12,13,7,9,8,2,3,1,4,5,6,14,16,15,17,18,19/E:(2,3)/F:m/E:m/rA:37cCCCCCCCCCCCCCNN+NOOSHHHHHHHHHHHHHHHHHH/rB:s1;d2;d1;s1;;s2;s3;s7;;;;s10;s4d6;s8s9s13;s6s11s12;d5;s5s6;s3s4;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s15;/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;6.6563,2.1256,0;-1.6505,-.5251,0;-1.28,1.1669,0;6.0334,1.3433,0;.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;6.2652,2.437,0;7.0475,1.8141,0;6.9678,2.5167,0;-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;6.4246,1.0318,0;5.6423,1.6547,0;5.3829,-.2643,0;
Duplicates	CHEMBL106804_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106804_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106804_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106804_p7.sdf