CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111189_s0_p7 (12161)

Formula C₂₄H₃₀FN₂O₂S

MW 429.57

InChIKey AWPTVVFLXLCOBI-NDRGQMTMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 4.3931

PSA 70.06

MR 127.58

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.98305

PM7_Total_Energy_ev -4951.80186

PM7_Electronic_Energy_ev -41555.55324

PM7_Dipole_Debye 13.56503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.856

PM7_LUMO_Energy_ev -3.664

PM7_COSMO_Area_square_ang 444.48

PM7_COSMO_Volue_cubic_ang 524.97

PM7_Electron_Affinity_ev 3.664

PM7_Ionization_Energy_ev 10.856

PM7_Energy_Gap_ev 7.192

PM7_Global_Hardness_ev 3.596

PM7_Global_Softness_ev 0.27808676307007785

PM7_Chemical_Potential_ev -7.26

PM7_Electronigativity_ev 7.26

PM7_Back_Donation_Energy_ev -0.899

PM7_Electrophilicity_ev 7.328642936596218

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

SMILES c1cc(ccc1C(=O)CCC[NH+]2CCN(CC2)CCC3C(=O)c4ccsc4CC3)F

Canonical_SMILES Fc1ccc(cc1)C(=O)CCC[N@@H+]1CCN(CC1)CC[C@H]1CCc2c(C1=O)ccs2

InChI 1/C24H29FN2O2S/c25-20-6-3-18(4-7-20)22(28)2-1-11-26-13-15-27(16-14-26)12-9-19-5-8-23-21(24(19)29)10-17-30-23/h3-4,6-7,10,17,19H,1-2,5,8-9,11-16H2/p+1/fC24H30FN2O2S/h26H/q+1

InChI_3D 1S/C24H29FN2O2S/c25-20-6-3-18(4-7-20)22(28)2-1-11-26-13-15-27(16-14-26)12-9-19-5-8-23-21(24(19)29)10-17-30-23/h3-4,6-7,10,17,19H,1-2,5,8-9,11-16H2/p+1/t19-/m1/s1

AuxInfo 1/1/N:22,20,1,2,14,3,4,13,21,5,24,23,17,18,15,16,6,8,19,9,7,12,10,11,29,26,25,28,27,30/E:(3,4)(6,7)(13,14)(15,16)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;d7;s7;s8;s10;s13;;;s15;s16;s11s14;s12;s19;s20;s21;s22;s15s16s23;s17s18s24;d11;d12;s9;s6s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;/rC:-2.4991,6.8487,0;-.8676,6.2585,0;-2.1572,7.794,0;-.5256,7.2037,0;-1.772,-4.8702,0;-2.0515,-5.8378,0;-.7655,-4.8371,0;-1.8526,6.0858,0;-1.1687,7.9763,0;-.4229,-5.784,0;-.1182,-4.0748,0;-2.1928,5.1454,0;.5662,-5.9664,0;1.2096,-5.1934,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-4.2476,0;-1.5486,4.3806,0;.8674,-2.4976,0;-.9043,3.6158,0;.8674,-1.4976,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-.4579,-3.1343,0;-3.1773,4.9699,0;-.8285,8.9166,0;-1.2177,-6.4024,0;-2.9912,6.7602,0;-.5461,5.8756,0;-2.4804,8.1754,0;-.0332,7.29,0;-2.0791,-4.4756,0;-2.5217,-6.0079,0;.9992,-6.2164,0;.3933,-6.4356,0;1.6426,-4.9434,0;1.5317,-5.5758,0;-.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;1.3599,-4.1613,0;-1.1662,4.7027,0;-1.931,4.0585,0;.3674,-2.4976,0;1.3674,-2.4976,0;-.5219,3.9379,0;-1.2867,3.2937,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;

Duplicates CHEMBL111189_s0_p7;CHEMBL545488_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111189_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111189_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111189_s0_p7.sdf

Formula	C₂₄H₃₀FN₂O₂S
MW	429.57
InChIKey	AWPTVVFLXLCOBI-NDRGQMTMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	4.3931
PSA	70.06
MR	127.58
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.98305
PM7_Total_Energy_ev	-4951.80186
PM7_Electronic_Energy_ev	-41555.55324
PM7_Dipole_Debye	13.56503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.856
PM7_LUMO_Energy_ev	-3.664
PM7_COSMO_Area_square_ang	444.48
PM7_COSMO_Volue_cubic_ang	524.97
PM7_Electron_Affinity_ev	3.664
PM7_Ionization_Energy_ev	10.856
PM7_Energy_Gap_ev	7.192
PM7_Global_Hardness_ev	3.596
PM7_Global_Softness_ev	0.27808676307007785
PM7_Chemical_Potential_ev	-7.26
PM7_Electronigativity_ev	7.26
PM7_Back_Donation_Energy_ev	-0.899
PM7_Electrophilicity_ev	7.328642936596218
OPENEYE_Name	(5~{R})-5-[2-[4-[4-(4-fluorophenyl)-4-oxo-butyl]piperazin-4-ium-1-yl]ethyl]-6,7-dihydro-5~{H}-benzothiophen-4-one
SMILES	c1cc(ccc1C(=O)CCC[NH+]2CCN(CC2)CCC3C(=O)c4ccsc4CC3)F
Canonical_SMILES	Fc1ccc(cc1)C(=O)CCC[N@@H+]1CCN(CC1)CC[C@H]1CCc2c(C1=O)ccs2
InChI	1/C24H29FN2O2S/c25-20-6-3-18(4-7-20)22(28)2-1-11-26-13-15-27(16-14-26)12-9-19-5-8-23-21(24(19)29)10-17-30-23/h3-4,6-7,10,17,19H,1-2,5,8-9,11-16H2/p+1/fC24H30FN2O2S/h26H/q+1
InChI_3D	1S/C24H29FN2O2S/c25-20-6-3-18(4-7-20)22(28)2-1-11-26-13-15-27(16-14-26)12-9-19-5-8-23-21(24(19)29)10-17-30-23/h3-4,6-7,10,17,19H,1-2,5,8-9,11-16H2/p+1/t19-/m1/s1
AuxInfo	1/1/N:22,20,1,2,14,3,4,13,21,5,24,23,17,18,15,16,6,8,19,9,7,12,10,11,29,26,25,28,27,30/E:(3,4)(6,7)(13,14)(15,16)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;d7;s7;s8;s10;s13;;;s15;s16;s11s14;s12;s19;s20;s21;s22;s15s16s23;s17s18s24;d11;d12;s9;s6s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;/rC:-2.4991,6.8487,0;-.8676,6.2585,0;-2.1572,7.794,0;-.5256,7.2037,0;-1.772,-4.8702,0;-2.0515,-5.8378,0;-.7655,-4.8371,0;-1.8526,6.0858,0;-1.1687,7.9763,0;-.4229,-5.784,0;-.1182,-4.0748,0;-2.1928,5.1454,0;.5662,-5.9664,0;1.2096,-5.1934,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-4.2476,0;-1.5486,4.3806,0;.8674,-2.4976,0;-.9043,3.6158,0;.8674,-1.4976,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-.4579,-3.1343,0;-3.1773,4.9699,0;-.8285,8.9166,0;-1.2177,-6.4024,0;-2.9912,6.7602,0;-.5461,5.8756,0;-2.4804,8.1754,0;-.0332,7.29,0;-2.0791,-4.4756,0;-2.5217,-6.0079,0;.9992,-6.2164,0;.3933,-6.4356,0;1.6426,-4.9434,0;1.5317,-5.5758,0;-.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;1.3599,-4.1613,0;-1.1662,4.7027,0;-1.931,4.0585,0;.3674,-2.4976,0;1.3674,-2.4976,0;-.5219,3.9379,0;-1.2867,3.2937,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;
Duplicates	CHEMBL111189_s0_p7;CHEMBL545488_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111189_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111189_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111189_s0_p7.sdf