CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109528_s0_p7 (10239)

Formula C₂₀H₂₅N₂O₂S

MW 357.49

InChIKey GFOUFGCPXBMGCF-OOIKJCMTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 3.5411

PSA 62.22

MR 110.215

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.04666

PM7_Total_Energy_ev -3926.3136

PM7_Electronic_Energy_ev -32736.7175

PM7_Dipole_Debye 3.20795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.111

PM7_LUMO_Energy_ev -3.64

PM7_COSMO_Area_square_ang 367.04

PM7_COSMO_Volue_cubic_ang 439.8

PM7_Electron_Affinity_ev 3.64

PM7_Ionization_Energy_ev 11.111

PM7_Energy_Gap_ev 7.471

PM7_Global_Hardness_ev 3.7355

PM7_Global_Softness_ev 0.26770178021683844

PM7_Chemical_Potential_ev -7.3755

PM7_Electronigativity_ev 7.3755

PM7_Back_Donation_Energy_ev -0.933875

PM7_Electrophilicity_ev 7.281220753580511

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

SMILES c1ccc(c(c1)N2CC[NH+](CC2)CC3Cc4c(ccs4)C(=O)C3)OC

Canonical_SMILES COc1ccccc1N1CC[NH+](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/p+1/fC20H25N2O2S/h21H/q+1

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/p+1/t15-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;1.7394,-1.9976,0;.0043,-3.0027,0;-1.5926,7.1815,0;-2.5942,7.2868,0;-1.3833,6.1963,0;.8674,-1.4976,0;-.0046,-1.9976,0;-2.2555,5.6929,0;-.5193,5.6929,0;-2.2614,4.6872,0;-.5164,4.6923,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.3875,4.1894,0;-1.7366,-2.0027,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;.347,6.1924,0;-.8721,-1.5002,0;-3.0037,6.3668,0;2.1732,-3.2464,0;.8785,-4.0027,0;2.172,-1.747,0;-.4272,-3.2553,0;-1.258,7.553,0;-2.8442,7.7198,0;-2.4315,4.217,0;-2.7537,4.775,0;-.0242,4.78,0;-.345,4.2226,0;-.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;-1.7074,3.8051,0;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;

Duplicates CHEMBL109528_s0_p7;CHEMBL544318_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109528_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109528_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109528_s0_p7.sdf

Formula	C₂₀H₂₅N₂O₂S
MW	357.49
InChIKey	GFOUFGCPXBMGCF-OOIKJCMTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	3.5411
PSA	62.22
MR	110.215
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.04666
PM7_Total_Energy_ev	-3926.3136
PM7_Electronic_Energy_ev	-32736.7175
PM7_Dipole_Debye	3.20795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.111
PM7_LUMO_Energy_ev	-3.64
PM7_COSMO_Area_square_ang	367.04
PM7_COSMO_Volue_cubic_ang	439.8
PM7_Electron_Affinity_ev	3.64
PM7_Ionization_Energy_ev	11.111
PM7_Energy_Gap_ev	7.471
PM7_Global_Hardness_ev	3.7355
PM7_Global_Softness_ev	0.26770178021683844
PM7_Chemical_Potential_ev	-7.3755
PM7_Electronigativity_ev	7.3755
PM7_Back_Donation_Energy_ev	-0.933875
PM7_Electrophilicity_ev	7.281220753580511
OPENEYE_Name	(6~{S})-6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-6,7-dihydro-5~{H}-benzothiophen-4-one
SMILES	c1ccc(c(c1)N2CC[NH+](CC2)CC3Cc4c(ccs4)C(=O)C3)OC
Canonical_SMILES	COc1ccccc1N1CC[NH+](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/p+1/fC20H25N2O2S/h21H/q+1
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/p+1/t15-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;1.7394,-1.9976,0;.0043,-3.0027,0;-1.5926,7.1815,0;-2.5942,7.2868,0;-1.3833,6.1963,0;.8674,-1.4976,0;-.0046,-1.9976,0;-2.2555,5.6929,0;-.5193,5.6929,0;-2.2614,4.6872,0;-.5164,4.6923,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.3875,4.1894,0;-1.7366,-2.0027,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;.347,6.1924,0;-.8721,-1.5002,0;-3.0037,6.3668,0;2.1732,-3.2464,0;.8785,-4.0027,0;2.172,-1.747,0;-.4272,-3.2553,0;-1.258,7.553,0;-2.8442,7.7198,0;-2.4315,4.217,0;-2.7537,4.775,0;-.0242,4.78,0;-.345,4.2226,0;-.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;-1.7074,3.8051,0;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;
Duplicates	CHEMBL109528_s0_p7;CHEMBL544318_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109528_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109528_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109528_s0_p7.sdf