CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106681_p0 (7074)

Formula C₂₀H₂₁N₃O₃S

MW 383.46

InChIKey RVGOQDHSICIQEZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 2.6473

PSA 87.05

MR 112.613

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.87438

PM7_Total_Energy_ev -4360.00578

PM7_Electronic_Energy_ev -34509.79901

PM7_Dipole_Debye 2.64629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.343

PM7_LUMO_Energy_ev -0.811

PM7_COSMO_Area_square_ang 381.91

PM7_COSMO_Volue_cubic_ang 434.41

PM7_Electron_Affinity_ev 0.811

PM7_Ionization_Energy_ev 8.343

PM7_Energy_Gap_ev 7.532

PM7_Global_Hardness_ev 3.766

PM7_Global_Softness_ev 0.2655337227827934

PM7_Chemical_Potential_ev -4.577

PM7_Electronigativity_ev 4.577

PM7_Back_Donation_Energy_ev -0.9415

PM7_Electrophilicity_ev 2.781323552841211

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

SMILES c1ccc(cc1)CN2Cc3c(c4c(s3)nc(oc4=O)N5CCOCC5)CC2

Canonical_SMILES O=c1oc(nc2c1c1CCN(Cc1s2)Cc1ccccc1)N1CCOCC1

InChI 1/C20H21N3O3S/c24-19-17-15-6-7-22(12-14-4-2-1-3-5-14)13-16(15)27-18(17)21-20(26-19)23-8-10-25-11-9-23/h1-5H,6-13H2

InChI_3D 1S/C20H21N3O3S/c24-19-17-15-6-7-22(12-14-4-2-1-3-5-14)13-16(15)27-18(17)21-20(26-19)23-8-10-25-11-9-23/h1-5H,6-13H2

AuxInfo 1/0/N:1,2,3,4,5,13,15,16,17,18,19,20,14,8,7,9,6,10,11,12,21,23,22,24,26,25,27/E:(2,3)(4,5)(8,9)(10,11)/rA:48cCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d7;d6;s6;;s7;s9;s13;;;s16;s17;s8;s10d12;s12s16s17;s14s15s20;d11;s11s12;s18s19;s9s10;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:8.8734,.7732,0;8.5587,-.1761,0;8.2131,1.5242,0;7.5737,-.3763,0;7.228,1.3239,0;1.9631,-.4291,0;2.9631,-.4326,0;6.9033,.3726,0;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;-1.6484,-.5271,0;-1.2773,1.1678,0;-2.6303,-.3121,0;-2.2592,1.3828,0;5.9234,.1734,0;.6786,.7423,0;-.9769,.2139,0;4.9434,-.0258,0;1.5975,-2.1271,0;.3065,-.9587,0;-2.9407,.644,0;2.4666,1.122,0;9.3634,.8728,0;8.8905,-.5501,0;8.3725,1.9981,0;7.4163,-.8509,0;6.8979,1.6994,0;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;-1.2255,-.7938,0;-1.8381,-.9897,0;-1.2563,1.6673,0;-.7816,1.2333,0;-2.6499,-.8117,0;-3.1256,-.3805,0;-2.6805,1.652,0;-2.0681,1.8448,0;6.023,-.3166,0;5.8237,.6634,0;

Duplicates CHEMBL106681_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106681_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106681_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106681_p0.sdf

Formula	C₂₀H₂₁N₃O₃S
MW	383.46
InChIKey	RVGOQDHSICIQEZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	2.6473
PSA	87.05
MR	112.613
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.87438
PM7_Total_Energy_ev	-4360.00578
PM7_Electronic_Energy_ev	-34509.79901
PM7_Dipole_Debye	2.64629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.343
PM7_LUMO_Energy_ev	-0.811
PM7_COSMO_Area_square_ang	381.91
PM7_COSMO_Volue_cubic_ang	434.41
PM7_Electron_Affinity_ev	0.811
PM7_Ionization_Energy_ev	8.343
PM7_Energy_Gap_ev	7.532
PM7_Global_Hardness_ev	3.766
PM7_Global_Softness_ev	0.2655337227827934
PM7_Chemical_Potential_ev	-4.577
PM7_Electronigativity_ev	4.577
PM7_Back_Donation_Energy_ev	-0.9415
PM7_Electrophilicity_ev	2.781323552841211
OPENEYE_Name	(11~{R})-11-benzyl-5-morpholino-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one
SMILES	c1ccc(cc1)CN2Cc3c(c4c(s3)nc(oc4=O)N5CCOCC5)CC2
Canonical_SMILES	O=c1oc(nc2c1c1CCN(Cc1s2)Cc1ccccc1)N1CCOCC1
InChI	1/C20H21N3O3S/c24-19-17-15-6-7-22(12-14-4-2-1-3-5-14)13-16(15)27-18(17)21-20(26-19)23-8-10-25-11-9-23/h1-5H,6-13H2
InChI_3D	1S/C20H21N3O3S/c24-19-17-15-6-7-22(12-14-4-2-1-3-5-14)13-16(15)27-18(17)21-20(26-19)23-8-10-25-11-9-23/h1-5H,6-13H2
AuxInfo	1/0/N:1,2,3,4,5,13,15,16,17,18,19,20,14,8,7,9,6,10,11,12,21,23,22,24,26,25,27/E:(2,3)(4,5)(8,9)(10,11)/rA:48cCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d7;d6;s6;;s7;s9;s13;;;s16;s17;s8;s10d12;s12s16s17;s14s15s20;d11;s11s12;s18s19;s9s10;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:8.8734,.7732,0;8.5587,-.1761,0;8.2131,1.5242,0;7.5737,-.3763,0;7.228,1.3239,0;1.9631,-.4291,0;2.9631,-.4326,0;6.9033,.3726,0;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;-1.6484,-.5271,0;-1.2773,1.1678,0;-2.6303,-.3121,0;-2.2592,1.3828,0;5.9234,.1734,0;.6786,.7423,0;-.9769,.2139,0;4.9434,-.0258,0;1.5975,-2.1271,0;.3065,-.9587,0;-2.9407,.644,0;2.4666,1.122,0;9.3634,.8728,0;8.8905,-.5501,0;8.3725,1.9981,0;7.4163,-.8509,0;6.8979,1.6994,0;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;-1.2255,-.7938,0;-1.8381,-.9897,0;-1.2563,1.6673,0;-.7816,1.2333,0;-2.6499,-.8117,0;-3.1256,-.3805,0;-2.6805,1.652,0;-2.0681,1.8448,0;6.023,-.3166,0;5.8237,.6634,0;
Duplicates	CHEMBL106681_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106681_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106681_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106681_p0.sdf