CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107573_p7 (8083)

Formula C₁₈H₂₀N₃O₂S

MW 342.44

InChIKey BXEWHWSBDCZQEV-ALSABKPCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 47

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 2.78

logP 3.0259

PSA 79.02

MR 102.056

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.30107

PM7_Total_Energy_ev -3799.83482

PM7_Electronic_Energy_ev -29218.62454

PM7_Dipole_Debye 6.00562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.177

PM7_LUMO_Energy_ev -3.799

PM7_COSMO_Area_square_ang 353.87

PM7_COSMO_Volue_cubic_ang 398.83

PM7_Electron_Affinity_ev 3.799

PM7_Ionization_Energy_ev 11.177

PM7_Energy_Gap_ev 7.378

PM7_Global_Hardness_ev 3.689

PM7_Global_Softness_ev 0.27107617240444565

PM7_Chemical_Potential_ev -7.488

PM7_Electronigativity_ev 7.488

PM7_Back_Donation_Energy_ev -0.92225

PM7_Electrophilicity_ev 7.599640010843047

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

SMILES c1ccc(cc1)C[NH+]2Cc3c(c4c(s3)nc(oc4=O)N(C)C)CC2

Canonical_SMILES CN(c1oc(=O)c2c(n1)sc1c2CC[N@@H+](C1)Cc1ccccc1)C

InChI 1/C18H19N3O2S/c1-20(2)18-19-16-15(17(22)23-18)13-8-9-21(11-14(13)24-16)10-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3/p+1/fC18H20N3O2S/h21H/q+1

InChI_3D 1S/C18H19N3O2S/c1-20(2)18-19-16-15(17(22)23-18)13-8-9-21(11-14(13)24-16)10-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3/p+1

AuxInfo 1/1/N:16,17,1,2,3,4,5,13,15,18,14,8,7,9,6,10,11,12,19,21,20,22,23,24/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCNN+NOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d7;d6;s6;;s7;s9;s13;;;s8;s10d12;s14s15s18;s12s16s17;d11;s11s12;s9s10;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s20;/rC:7.9086,3.6983,0;8.2773,2.7688,0;6.92,3.8495,0;7.6512,1.9824,0;6.2939,3.0631,0;1.9631,-.4291,0;2.9631,-.4326,0;6.6563,2.1256,0;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;-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;8.22,4.0895,0;8.7719,2.6954,0;6.7377,4.315,0;7.8356,1.5176,0;5.7997,3.1387,0;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;-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 CHEMBL107573_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107573_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107573_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107573_p7.sdf

Formula	C₁₈H₂₀N₃O₂S
MW	342.44
InChIKey	BXEWHWSBDCZQEV-ALSABKPCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	47
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	2.78
logP	3.0259
PSA	79.02
MR	102.056
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.30107
PM7_Total_Energy_ev	-3799.83482
PM7_Electronic_Energy_ev	-29218.62454
PM7_Dipole_Debye	6.00562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.177
PM7_LUMO_Energy_ev	-3.799
PM7_COSMO_Area_square_ang	353.87
PM7_COSMO_Volue_cubic_ang	398.83
PM7_Electron_Affinity_ev	3.799
PM7_Ionization_Energy_ev	11.177
PM7_Energy_Gap_ev	7.378
PM7_Global_Hardness_ev	3.689
PM7_Global_Softness_ev	0.27107617240444565
PM7_Chemical_Potential_ev	-7.488
PM7_Electronigativity_ev	7.488
PM7_Back_Donation_Energy_ev	-0.92225
PM7_Electrophilicity_ev	7.599640010843047
OPENEYE_Name	(11~{R})-11-benzyl-5-(dimethylamino)-4-oxa-8-thia-6-aza-11-azoniatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one
SMILES	c1ccc(cc1)C[NH+]2Cc3c(c4c(s3)nc(oc4=O)N(C)C)CC2
Canonical_SMILES	CN(c1oc(=O)c2c(n1)sc1c2CC[N@@H+](C1)Cc1ccccc1)C
InChI	1/C18H19N3O2S/c1-20(2)18-19-16-15(17(22)23-18)13-8-9-21(11-14(13)24-16)10-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3/p+1/fC18H20N3O2S/h21H/q+1
InChI_3D	1S/C18H19N3O2S/c1-20(2)18-19-16-15(17(22)23-18)13-8-9-21(11-14(13)24-16)10-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3/p+1
AuxInfo	1/1/N:16,17,1,2,3,4,5,13,15,18,14,8,7,9,6,10,11,12,19,21,20,22,23,24/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCNN+NOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d7;d6;s6;;s7;s9;s13;;;s8;s10d12;s14s15s18;s12s16s17;d11;s11s12;s9s10;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s20;/rC:7.9086,3.6983,0;8.2773,2.7688,0;6.92,3.8495,0;7.6512,1.9824,0;6.2939,3.0631,0;1.9631,-.4291,0;2.9631,-.4326,0;6.6563,2.1256,0;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;-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;8.22,4.0895,0;8.7719,2.6954,0;6.7377,4.315,0;7.8356,1.5176,0;5.7997,3.1387,0;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;-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	CHEMBL107573_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107573_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107573_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107573_p7.sdf