CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110847_s0_p7 (11743)

Formula C₂₁H₂₇N₂O₂S

MW 371.52

InChIKey HIFLACAUPGVDAM-XBAORORPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

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 3.04

logP 3.9312

PSA 62.22

MR 115.022

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.3608

PM7_Total_Energy_ev -4076.52176

PM7_Electronic_Energy_ev -34056.00137

PM7_Dipole_Debye 7.3155

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.736

PM7_LUMO_Energy_ev -3.229

PM7_COSMO_Area_square_ang 391.16

PM7_COSMO_Volue_cubic_ang 456.83

PM7_Electron_Affinity_ev 3.229

PM7_Ionization_Energy_ev 10.736

PM7_Energy_Gap_ev 7.507

PM7_Global_Hardness_ev 3.7535

PM7_Global_Softness_ev 0.2664180098574664

PM7_Chemical_Potential_ev -6.9825

PM7_Electronigativity_ev 6.9825

PM7_Back_Donation_Energy_ev -0.938375

PM7_Electrophilicity_ev 6.494645830558146

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

SMILES c1ccc(c(c1)N2CC[NH+](CC2)CCC3C(=O)c4ccsc4CC3)OC

Canonical_SMILES COc1ccccc1N1CC[NH+](CC1)CC[C@H]1CCc2c(C1=O)ccs2

InChI 1/C21H26N2O2S/c1-25-19-5-3-2-4-18(19)23-13-11-22(12-14-23)10-8-16-6-7-20-17(21(16)24)9-15-26-20/h2-5,9,15-16H,6-8,10-14H2,1H3/p+1/fC21H27N2O2S/h22H/q+1

InChI_3D 1S/C21H26N2O2S/c1-25-19-5-3-2-4-18(19)23-13-11-22(12-14-23)10-8-16-6-7-20-17(21(16)24)9-15-26-20/h2-5,9,15-16H,6-8,10-14H2,1H3/p+1/t16-/m1/s1

AuxInfo 1/1/N:19,1,2,3,4,13,12,20,5,21,16,17,14,15,6,18,7,8,9,10,11,23,22,24,25,26/E:(11,12)(13,14)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;s5;d3;d4s8;d7;s7;s10;s12;;;s14;s15;s11s13;;s18;s20;s8s14s15;s16s17s21;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;s21;s21;s23;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;1.7394,-1.9976,0;.0043,-3.0027,0;-.4142,7.1309,0;-.8239,8.051,0;-1.1627,6.457,0;.8674,-1.4976,0;-.0046,-1.9976,0;-2.0348,6.9605,0;-1.1667,5.457,0;-2.9088,6.4628,0;-2.9028,5.4571,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.0318,4.9542,0;-1.7366,-2.0027,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-.3009,4.9566,0;-.8721,-1.5002,0;-1.8253,7.9456,0;2.1732,-3.2464,0;.8785,-4.0027,0;2.172,-1.747,0;-.4272,-3.2553,0;.0748,7.0269,0;-.5739,8.484,0;-3.401,6.375,0;-3.0789,6.933,0;-3.0729,4.9869,0;-3.3956,5.542,0;-.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;-2.3528,4.5709,0;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;

Duplicates CHEMBL110847_s0_p7;CHEMBL540822_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110847_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110847_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110847_s0_p7.sdf

Formula	C₂₁H₂₇N₂O₂S
MW	371.52
InChIKey	HIFLACAUPGVDAM-XBAORORPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
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	3.04
logP	3.9312
PSA	62.22
MR	115.022
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.3608
PM7_Total_Energy_ev	-4076.52176
PM7_Electronic_Energy_ev	-34056.00137
PM7_Dipole_Debye	7.3155
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.736
PM7_LUMO_Energy_ev	-3.229
PM7_COSMO_Area_square_ang	391.16
PM7_COSMO_Volue_cubic_ang	456.83
PM7_Electron_Affinity_ev	3.229
PM7_Ionization_Energy_ev	10.736
PM7_Energy_Gap_ev	7.507
PM7_Global_Hardness_ev	3.7535
PM7_Global_Softness_ev	0.2664180098574664
PM7_Chemical_Potential_ev	-6.9825
PM7_Electronigativity_ev	6.9825
PM7_Back_Donation_Energy_ev	-0.938375
PM7_Electrophilicity_ev	6.494645830558146
OPENEYE_Name	(5~{R})-5-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-6,7-dihydro-5~{H}-benzothiophen-4-one
SMILES	c1ccc(c(c1)N2CC[NH+](CC2)CCC3C(=O)c4ccsc4CC3)OC
Canonical_SMILES	COc1ccccc1N1CC[NH+](CC1)CC[C@H]1CCc2c(C1=O)ccs2
InChI	1/C21H26N2O2S/c1-25-19-5-3-2-4-18(19)23-13-11-22(12-14-23)10-8-16-6-7-20-17(21(16)24)9-15-26-20/h2-5,9,15-16H,6-8,10-14H2,1H3/p+1/fC21H27N2O2S/h22H/q+1
InChI_3D	1S/C21H26N2O2S/c1-25-19-5-3-2-4-18(19)23-13-11-22(12-14-23)10-8-16-6-7-20-17(21(16)24)9-15-26-20/h2-5,9,15-16H,6-8,10-14H2,1H3/p+1/t16-/m1/s1
AuxInfo	1/1/N:19,1,2,3,4,13,12,20,5,21,16,17,14,15,6,18,7,8,9,10,11,23,22,24,25,26/E:(11,12)(13,14)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;s5;d3;d4s8;d7;s7;s10;s12;;;s14;s15;s11s13;;s18;s20;s8s14s15;s16s17s21;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;s21;s21;s23;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;1.7394,-1.9976,0;.0043,-3.0027,0;-.4142,7.1309,0;-.8239,8.051,0;-1.1627,6.457,0;.8674,-1.4976,0;-.0046,-1.9976,0;-2.0348,6.9605,0;-1.1667,5.457,0;-2.9088,6.4628,0;-2.9028,5.4571,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.0318,4.9542,0;-1.7366,-2.0027,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-.3009,4.9566,0;-.8721,-1.5002,0;-1.8253,7.9456,0;2.1732,-3.2464,0;.8785,-4.0027,0;2.172,-1.747,0;-.4272,-3.2553,0;.0748,7.0269,0;-.5739,8.484,0;-3.401,6.375,0;-3.0789,6.933,0;-3.0729,4.9869,0;-3.3956,5.542,0;-.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;-2.3528,4.5709,0;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;
Duplicates	CHEMBL110847_s0_p7;CHEMBL540822_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110847_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110847_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110847_s0_p7.sdf