CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109528_s0_p0 (10238)

Formula C₂₀H₂₄N₂O₂S

MW 356.48

InChIKey GFOUFGCPXBMGCF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 3.3269

PSA 61.02

MR 109.253

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.41469

PM7_Total_Energy_ev -3918.92397

PM7_Electronic_Energy_ev -31996.84613

PM7_Dipole_Debye 3.48373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.135

PM7_LUMO_Energy_ev -0.713

PM7_COSMO_Area_square_ang 363.75

PM7_COSMO_Volue_cubic_ang 431

PM7_Electron_Affinity_ev 0.713

PM7_Ionization_Energy_ev 8.135

PM7_Energy_Gap_ev 7.422

PM7_Global_Hardness_ev 3.711

PM7_Global_Softness_ev 0.2694691457828079

PM7_Chemical_Potential_ev -4.424

PM7_Electronigativity_ev 4.424

PM7_Back_Donation_Energy_ev -0.92775

PM7_Electrophilicity_ev 2.63699488008623

OPENEYE_Name (6~{S})-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,7-dihydro-5~{H}-benzothiophen-4-one

SMILES c1ccc(c(c1)N2CCN(CC2)CC3Cc4c(ccs4)C(=O)C3)OC

Canonical_SMILES COc1ccccc1N1CCN(CC1)C[C@H]1CC(=O)c2c(C1)scc2

InChI 1/C20H24N2O2S/c1-24-19-5-3-2-4-17(19)22-9-7-21(8-10-22)14-15-12-18(23)16-6-11-25-20(16)13-15/h2-6,11,15H,7-10,12-14H2,1H3

InChI_3D 1S/C20H24N2O2S/c1-24-19-5-3-2-4-17(19)22-9-7-21(8-10-22)14-15-12-18(23)16-6-11-25-20(16)13-15/h2-6,11,15H,7-10,12-14H2,1H3/t15-/m0/s1

AuxInfo 1/0/N:19,1,2,3,4,5,16,17,14,15,6,13,12,20,18,7,8,11,9,10,22,21,23,24,25/E:(7,8)(9,10)/rA:49cCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;s5;d3;d4s8;d7;s7;s10;s11;;;s14;s15;s12s13;;s18;s8s14s15;s16s17s20;d11;s9s19;s6s10;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;1.7394,-1.9976,0;.0043,-3.0027,0;2.6382,6.6831,0;1.94,7.4089,0;2.1636,5.7948,0;.8674,-1.4976,0;-.0046,-1.9976,0;1.1722,5.9716,0;2.5,4.8531,0;.5197,5.2063,0;1.8576,4.086,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,4.2626,0;-1.7366,-2.0027,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;3.4844,4.677,0;-.8721,-1.5002,0;1.0341,6.9692,0;2.1732,-3.2464,0;.8785,-4.0027,0;2.172,-1.747,0;-.4272,-3.2553,0;3.1335,6.7517,0;2.0278,7.9012,0;.0867,4.9563,0;.1998,5.5906,0;2.2906,3.836,0;1.6861,3.6163,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3752,4.1748,0;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;1.3674,2.5126,0;.3674,2.5126,0;

Duplicates CHEMBL109528_s0_p0;CHEMBL544318_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109528_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109528_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109528_s0_p0.sdf

Formula	C₂₀H₂₄N₂O₂S
MW	356.48
InChIKey	GFOUFGCPXBMGCF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	3.3269
PSA	61.02
MR	109.253
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.41469
PM7_Total_Energy_ev	-3918.92397
PM7_Electronic_Energy_ev	-31996.84613
PM7_Dipole_Debye	3.48373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.135
PM7_LUMO_Energy_ev	-0.713
PM7_COSMO_Area_square_ang	363.75
PM7_COSMO_Volue_cubic_ang	431
PM7_Electron_Affinity_ev	0.713
PM7_Ionization_Energy_ev	8.135
PM7_Energy_Gap_ev	7.422
PM7_Global_Hardness_ev	3.711
PM7_Global_Softness_ev	0.2694691457828079
PM7_Chemical_Potential_ev	-4.424
PM7_Electronigativity_ev	4.424
PM7_Back_Donation_Energy_ev	-0.92775
PM7_Electrophilicity_ev	2.63699488008623
OPENEYE_Name	(6~{S})-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,7-dihydro-5~{H}-benzothiophen-4-one
SMILES	c1ccc(c(c1)N2CCN(CC2)CC3Cc4c(ccs4)C(=O)C3)OC
Canonical_SMILES	COc1ccccc1N1CCN(CC1)C[C@H]1CC(=O)c2c(C1)scc2
InChI	1/C20H24N2O2S/c1-24-19-5-3-2-4-17(19)22-9-7-21(8-10-22)14-15-12-18(23)16-6-11-25-20(16)13-15/h2-6,11,15H,7-10,12-14H2,1H3
InChI_3D	1S/C20H24N2O2S/c1-24-19-5-3-2-4-17(19)22-9-7-21(8-10-22)14-15-12-18(23)16-6-11-25-20(16)13-15/h2-6,11,15H,7-10,12-14H2,1H3/t15-/m0/s1
AuxInfo	1/0/N:19,1,2,3,4,5,16,17,14,15,6,13,12,20,18,7,8,11,9,10,22,21,23,24,25/E:(7,8)(9,10)/rA:49cCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;s5;d3;d4s8;d7;s7;s10;s11;;;s14;s15;s12s13;;s18;s8s14s15;s16s17s20;d11;s9s19;s6s10;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;1.7394,-1.9976,0;.0043,-3.0027,0;2.6382,6.6831,0;1.94,7.4089,0;2.1636,5.7948,0;.8674,-1.4976,0;-.0046,-1.9976,0;1.1722,5.9716,0;2.5,4.8531,0;.5197,5.2063,0;1.8576,4.086,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,4.2626,0;-1.7366,-2.0027,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;3.4844,4.677,0;-.8721,-1.5002,0;1.0341,6.9692,0;2.1732,-3.2464,0;.8785,-4.0027,0;2.172,-1.747,0;-.4272,-3.2553,0;3.1335,6.7517,0;2.0278,7.9012,0;.0867,4.9563,0;.1998,5.5906,0;2.2906,3.836,0;1.6861,3.6163,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3752,4.1748,0;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;1.3674,2.5126,0;.3674,2.5126,0;
Duplicates	CHEMBL109528_s0_p0;CHEMBL544318_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109528_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109528_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109528_s0_p0.sdf