CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107994_p7 (8558)

Formula C₁₂H₁₆N₃O₂S

MW 266.34

InChIKey WLKJJXGEKGUXFI-IZPAUVJONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 1

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 1.09

logP 1.4555

PSA 79.02

MR 77.5687

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.93824

PM7_Total_Energy_ev -3009.02222

PM7_Electronic_Energy_ev -20436.9271

PM7_Dipole_Debye 11.70896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.321

PM7_LUMO_Energy_ev -3.887

PM7_COSMO_Area_square_ang 277.8

PM7_COSMO_Volue_cubic_ang 301.94

PM7_Electron_Affinity_ev 3.887

PM7_Ionization_Energy_ev 11.321

PM7_Energy_Gap_ev 7.434

PM7_Global_Hardness_ev 3.717

PM7_Global_Softness_ev 0.26903416733925206

PM7_Chemical_Potential_ev -7.604

PM7_Electronigativity_ev 7.604

PM7_Back_Donation_Energy_ev -0.92925

PM7_Electrophilicity_ev 7.777887543718053

OPENEYE_Name (11~{S})-5-(dimethylamino)-11-methyl-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)C

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

InChI 1/C12H15N3O2S/c1-14(2)12-13-10-9(11(16)17-12)7-4-5-15(3)6-8(7)18-10/h4-6H2,1-3H3/p+1/fC12H16N3O2S/h15H/q+1

InChI_3D 1S/C12H15N3O2S/c1-14(2)12-13-10-9(11(16)17-12)7-4-5-15(3)6-8(7)18-10/h4-6H2,1-3H3/p+1

AuxInfo 1/1/N:11,12,10,7,9,8,2,3,1,4,5,6,13,15,14,16,17,18/E:(1,2)/F:m/E:m/rA:34cCCCCCCCCCCCCNN+NOOSHHHHHHHHHHHHHHHH/rB:s1;d2;d1;s1;;s2;s3;s7;;;;s4d6;s8s9s10;s6s11s12;d5;s5s6;s3s4;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;/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;6.0334,1.3433,0;-1.6505,-.5251,0;-1.28,1.1669,0;.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;5.6423,1.6547,0;6.4246,1.0318,0;6.3449,1.7344,0;-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;5.3829,-.2643,0;

Duplicates CHEMBL107994_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107994_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107994_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107994_p7.sdf

Formula	C₁₂H₁₆N₃O₂S
MW	266.34
InChIKey	WLKJJXGEKGUXFI-IZPAUVJONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	1
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	1.09
logP	1.4555
PSA	79.02
MR	77.5687
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.93824
PM7_Total_Energy_ev	-3009.02222
PM7_Electronic_Energy_ev	-20436.9271
PM7_Dipole_Debye	11.70896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.321
PM7_LUMO_Energy_ev	-3.887
PM7_COSMO_Area_square_ang	277.8
PM7_COSMO_Volue_cubic_ang	301.94
PM7_Electron_Affinity_ev	3.887
PM7_Ionization_Energy_ev	11.321
PM7_Energy_Gap_ev	7.434
PM7_Global_Hardness_ev	3.717
PM7_Global_Softness_ev	0.26903416733925206
PM7_Chemical_Potential_ev	-7.604
PM7_Electronigativity_ev	7.604
PM7_Back_Donation_Energy_ev	-0.92925
PM7_Electrophilicity_ev	7.777887543718053
OPENEYE_Name	(11~{S})-5-(dimethylamino)-11-methyl-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)C
Canonical_SMILES	C[N@H+]1CCc2c(C1)sc1c2c(=O)oc(n1)N(C)C
InChI	1/C12H15N3O2S/c1-14(2)12-13-10-9(11(16)17-12)7-4-5-15(3)6-8(7)18-10/h4-6H2,1-3H3/p+1/fC12H16N3O2S/h15H/q+1
InChI_3D	1S/C12H15N3O2S/c1-14(2)12-13-10-9(11(16)17-12)7-4-5-15(3)6-8(7)18-10/h4-6H2,1-3H3/p+1
AuxInfo	1/1/N:11,12,10,7,9,8,2,3,1,4,5,6,13,15,14,16,17,18/E:(1,2)/F:m/E:m/rA:34cCCCCCCCCCCCCNN+NOOSHHHHHHHHHHHHHHHH/rB:s1;d2;d1;s1;;s2;s3;s7;;;;s4d6;s8s9s10;s6s11s12;d5;s5s6;s3s4;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;/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;6.0334,1.3433,0;-1.6505,-.5251,0;-1.28,1.1669,0;.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;5.6423,1.6547,0;6.4246,1.0318,0;6.3449,1.7344,0;-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;5.3829,-.2643,0;
Duplicates	CHEMBL107994_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107994_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107994_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107994_p7.sdf