CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102189 (2348)

Formula C₂₀H₂₀N₂O₃S

MW 368.45

InChIKey VMRQPOBPQVCSSL-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 4.0623

PSA 79.04

MR 111.235

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.14277

PM7_Total_Energy_ev -4160.32599

PM7_Electronic_Energy_ev -33338.51921

PM7_Dipole_Debye 4.52224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.649

PM7_LUMO_Energy_ev -0.845

PM7_COSMO_Area_square_ang 364.78

PM7_COSMO_Volue_cubic_ang 420.61

PM7_Electron_Affinity_ev 0.845

PM7_Ionization_Energy_ev 7.649

PM7_Energy_Gap_ev 6.804

PM7_Global_Hardness_ev 3.402

PM7_Global_Softness_ev 0.29394473838918284

PM7_Chemical_Potential_ev -4.247

PM7_Electronigativity_ev 4.247

PM7_Back_Donation_Energy_ev -0.8505

PM7_Electrophilicity_ev 2.6509419459141683

OPENEYE_Name 9-methoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2~{H}-benzothiopheno[3,2-e][1,4]diazepin-5-one

SMILES c1cc(ccc1CN2c3c4cc(ccc4sc3C(=O)NCC2)OC)OC

Canonical_SMILES COc1ccc(cc1)CN1CCNC(=O)c2c1c1cc(OC)ccc1s2

InChI 1/C20H20N2O3S/c1-24-14-5-3-13(4-6-14)12-22-10-9-21-20(23)19-18(22)16-11-15(25-2)7-8-17(16)26-19/h3-8,11H,9-10,12H2,1-2H3,(H,21,23)/f/h21H

InChI_3D 1S/C20H20N2O3S/c1-24-14-5-3-13(4-6-14)12-22-10-9-21-20(23)19-18(22)16-11-15(25-2)7-8-17(16)26-19/h3-8,11H,9-10,12H2,1-2H3,(H,21,23)

AuxInfo 1/1/N:18,19,1,2,3,4,5,6,16,17,7,20,9,11,12,8,13,10,14,15,21,22,23,24,25,26/E:(3,4)(5,6)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s8;s3d4;s5d7;s6d8;d10;s14;;s16;;;s9;s15s16;s10s17s20;d15;s11s18;s12s19;s13s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.6521,-1.2746,0;3.4588,-2.2557,0;1.9527,-.9398,0;1.7594,-1.921,0;;.901,-2.4339,0;0,2.0104,0;2.899,-.6166,0;2.5125,-2.5789,0;1.1235,-3.4088,0;.5,-4.1906,0;-1.1235,-3.4088,0;-.901,-2.4339,0;-.866,3.5104,0;4.0386,.6877,0;0,-1,0;-.5,-4.1906,0;0,-2,0;.9339,-5.0916,0;0,3.0104,0;3.0923,.3645,0;2.1195,-3.4985,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.1252,-1.113,0;3.8354,-2.5847,0;1.5761,-.6109,0;-1.4352,-3.7997,0;-1.574,-3.1919,0;-1.401,-2.4339,0;-1.0122,-1.9464,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;4.2002,.2146,0;3.877,1.1609,0;4.5117,.8493,0;.5,-1,0;-.5,-1,0;-.7169,-4.6411,0;

Duplicates CHEMBL102189

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102189.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102189.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102189.sdf

Formula	C₂₀H₂₀N₂O₃S
MW	368.45
InChIKey	VMRQPOBPQVCSSL-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	4.0623
PSA	79.04
MR	111.235
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.14277
PM7_Total_Energy_ev	-4160.32599
PM7_Electronic_Energy_ev	-33338.51921
PM7_Dipole_Debye	4.52224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.649
PM7_LUMO_Energy_ev	-0.845
PM7_COSMO_Area_square_ang	364.78
PM7_COSMO_Volue_cubic_ang	420.61
PM7_Electron_Affinity_ev	0.845
PM7_Ionization_Energy_ev	7.649
PM7_Energy_Gap_ev	6.804
PM7_Global_Hardness_ev	3.402
PM7_Global_Softness_ev	0.29394473838918284
PM7_Chemical_Potential_ev	-4.247
PM7_Electronigativity_ev	4.247
PM7_Back_Donation_Energy_ev	-0.8505
PM7_Electrophilicity_ev	2.6509419459141683
OPENEYE_Name	9-methoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2~{H}-benzothiopheno[3,2-e][1,4]diazepin-5-one
SMILES	c1cc(ccc1CN2c3c4cc(ccc4sc3C(=O)NCC2)OC)OC
Canonical_SMILES	COc1ccc(cc1)CN1CCNC(=O)c2c1c1cc(OC)ccc1s2
InChI	1/C20H20N2O3S/c1-24-14-5-3-13(4-6-14)12-22-10-9-21-20(23)19-18(22)16-11-15(25-2)7-8-17(16)26-19/h3-8,11H,9-10,12H2,1-2H3,(H,21,23)/f/h21H
InChI_3D	1S/C20H20N2O3S/c1-24-14-5-3-13(4-6-14)12-22-10-9-21-20(23)19-18(22)16-11-15(25-2)7-8-17(16)26-19/h3-8,11H,9-10,12H2,1-2H3,(H,21,23)
AuxInfo	1/1/N:18,19,1,2,3,4,5,6,16,17,7,20,9,11,12,8,13,10,14,15,21,22,23,24,25,26/E:(3,4)(5,6)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s8;s3d4;s5d7;s6d8;d10;s14;;s16;;;s9;s15s16;s10s17s20;d15;s11s18;s12s19;s13s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.6521,-1.2746,0;3.4588,-2.2557,0;1.9527,-.9398,0;1.7594,-1.921,0;;.901,-2.4339,0;0,2.0104,0;2.899,-.6166,0;2.5125,-2.5789,0;1.1235,-3.4088,0;.5,-4.1906,0;-1.1235,-3.4088,0;-.901,-2.4339,0;-.866,3.5104,0;4.0386,.6877,0;0,-1,0;-.5,-4.1906,0;0,-2,0;.9339,-5.0916,0;0,3.0104,0;3.0923,.3645,0;2.1195,-3.4985,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.1252,-1.113,0;3.8354,-2.5847,0;1.5761,-.6109,0;-1.4352,-3.7997,0;-1.574,-3.1919,0;-1.401,-2.4339,0;-1.0122,-1.9464,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;4.2002,.2146,0;3.877,1.1609,0;4.5117,.8493,0;.5,-1,0;-.5,-1,0;-.7169,-4.6411,0;
Duplicates	CHEMBL102189
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102189.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102189.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102189.sdf