CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101655_p0 (1771)

Formula C₂₃H₂₃FN₂O₂S

MW 410.51

InChIKey PMZVFIAIEGCOIL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

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 4.58

logP 5.1292

PSA 59.77

MR 113.162

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.63109

PM7_Total_Energy_ev -4739.87944

PM7_Electronic_Energy_ev -41596.19115

PM7_Dipole_Debye 6.27636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.636

PM7_LUMO_Energy_ev -0.675

PM7_COSMO_Area_square_ang 381.32

PM7_COSMO_Volue_cubic_ang 489.52

PM7_Electron_Affinity_ev 0.675

PM7_Ionization_Energy_ev 8.636

PM7_Energy_Gap_ev 7.961

PM7_Global_Hardness_ev 3.9805

PM7_Global_Softness_ev 0.25122472051249845

PM7_Chemical_Potential_ev -4.6555

PM7_Electronigativity_ev 4.6555

PM7_Back_Donation_Energy_ev -0.995125

PM7_Electrophilicity_ev 2.7224821316417533

OPENEYE_Name [(6~{R},7~{R})-10-[(dimethylamino)methyl]-6-(2-fluorophenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate

SMILES c1ccc(c(c1)C2C(c3ccc(n3-c4ccccc4S2)CN(C)C)OC(=O)C)F

Canonical_SMILES CC(=O)O[C@H]1[C@H](Sc2c(n3c1ccc3CN(C)C)cccc2)c1ccccc1F

InChI 1/C23H23FN2O2S/c1-15(27)28-22-20-13-12-16(14-25(2)3)26(20)19-10-6-7-11-21(19)29-23(22)17-8-4-5-9-18(17)24/h4-13,22-23H,14H2,1-3H3

InChI_3D 1S/C23H23FN2O2S/c1-15(27)28-22-20-13-12-16(14-25(2)3)26(20)19-10-6-7-11-21(19)29-23(22)17-8-4-5-9-18(17)24/h4-13,22-23H,14H2,1-3H3/t22-,23-/m1/s1

AuxInfo 1/0/N:20,21,22,1,3,2,4,5,7,6,8,10,9,23,17,16,11,13,12,15,14,19,18,28,25,24,26,27,29/E:(2,3)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNOOFSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;s9;d5;d6;d7s11;d8s12;d9;d10;;s11;s15s18;s17;;;s16;s12s15s16;s21s22s23;d17;s17s19;s13;s14s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;/rC:;5.2493,3.3358,0;-.8675,.4975,0;4.5713,4.0708,0;.8675,.4975,0;4.9518,2.3811,0;-.8675,1.5027,0;3.5957,3.8512,0;3.1617,-.3031,0;4.156,-.4106,0;.8675,1.5027,0;3.9762,2.1614,0;0,2.0104,0;3.2982,2.8965,0;2.9567,.6756,0;4.5654,.5017,0;.8291,-1.0486,0;1.735,2.0001,0;2.0269,1.0437,0;.6771,-2.037,0;6.8347,1.8619,0;7.1898,.1667,0;5.5441,.7068,0;3.8242,1.1731,0;6.5229,.9118,0;.0491,-.4228,0;1.761,-.686,0;0,3.0104,0;2.3008,2.8247,0;0,-.5,0;5.7371,3.4456,0;-1.3001,.2469,0;4.7201,4.5482,0;1.3001,.2469,0;5.2908,2.0136,0;-1.3012,1.7514,0;3.2567,4.2187,0;2.8261,-.6737,0;4.4047,-.8443,0;1.396,2.3677,0;1.5282,1.0078,0;.1829,-1.961,0;1.1713,-2.1129,0;.6011,-2.5311,0;6.3597,2.0178,0;7.3098,1.706,0;6.9906,2.337,0;7.5624,.5001,0;6.8173,-.1668,0;7.5233,-.2059,0;5.6467,.2174,0;5.4416,1.1961,0;

Duplicates CHEMBL101655_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101655_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101655_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101655_p0.sdf

Formula	C₂₃H₂₃FN₂O₂S
MW	410.51
InChIKey	PMZVFIAIEGCOIL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
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	4.58
logP	5.1292
PSA	59.77
MR	113.162
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.63109
PM7_Total_Energy_ev	-4739.87944
PM7_Electronic_Energy_ev	-41596.19115
PM7_Dipole_Debye	6.27636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.636
PM7_LUMO_Energy_ev	-0.675
PM7_COSMO_Area_square_ang	381.32
PM7_COSMO_Volue_cubic_ang	489.52
PM7_Electron_Affinity_ev	0.675
PM7_Ionization_Energy_ev	8.636
PM7_Energy_Gap_ev	7.961
PM7_Global_Hardness_ev	3.9805
PM7_Global_Softness_ev	0.25122472051249845
PM7_Chemical_Potential_ev	-4.6555
PM7_Electronigativity_ev	4.6555
PM7_Back_Donation_Energy_ev	-0.995125
PM7_Electrophilicity_ev	2.7224821316417533
OPENEYE_Name	[(6~{R},7~{R})-10-[(dimethylamino)methyl]-6-(2-fluorophenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate
SMILES	c1ccc(c(c1)C2C(c3ccc(n3-c4ccccc4S2)CN(C)C)OC(=O)C)F
Canonical_SMILES	CC(=O)O[C@H]1[C@H](Sc2c(n3c1ccc3CN(C)C)cccc2)c1ccccc1F
InChI	1/C23H23FN2O2S/c1-15(27)28-22-20-13-12-16(14-25(2)3)26(20)19-10-6-7-11-21(19)29-23(22)17-8-4-5-9-18(17)24/h4-13,22-23H,14H2,1-3H3
InChI_3D	1S/C23H23FN2O2S/c1-15(27)28-22-20-13-12-16(14-25(2)3)26(20)19-10-6-7-11-21(19)29-23(22)17-8-4-5-9-18(17)24/h4-13,22-23H,14H2,1-3H3/t22-,23-/m1/s1
AuxInfo	1/0/N:20,21,22,1,3,2,4,5,7,6,8,10,9,23,17,16,11,13,12,15,14,19,18,28,25,24,26,27,29/E:(2,3)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNOOFSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;s9;d5;d6;d7s11;d8s12;d9;d10;;s11;s15s18;s17;;;s16;s12s15s16;s21s22s23;d17;s17s19;s13;s14s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;/rC:;5.2493,3.3358,0;-.8675,.4975,0;4.5713,4.0708,0;.8675,.4975,0;4.9518,2.3811,0;-.8675,1.5027,0;3.5957,3.8512,0;3.1617,-.3031,0;4.156,-.4106,0;.8675,1.5027,0;3.9762,2.1614,0;0,2.0104,0;3.2982,2.8965,0;2.9567,.6756,0;4.5654,.5017,0;.8291,-1.0486,0;1.735,2.0001,0;2.0269,1.0437,0;.6771,-2.037,0;6.8347,1.8619,0;7.1898,.1667,0;5.5441,.7068,0;3.8242,1.1731,0;6.5229,.9118,0;.0491,-.4228,0;1.761,-.686,0;0,3.0104,0;2.3008,2.8247,0;0,-.5,0;5.7371,3.4456,0;-1.3001,.2469,0;4.7201,4.5482,0;1.3001,.2469,0;5.2908,2.0136,0;-1.3012,1.7514,0;3.2567,4.2187,0;2.8261,-.6737,0;4.4047,-.8443,0;1.396,2.3677,0;1.5282,1.0078,0;.1829,-1.961,0;1.1713,-2.1129,0;.6011,-2.5311,0;6.3597,2.0178,0;7.3098,1.706,0;6.9906,2.337,0;7.5624,.5001,0;6.8173,-.1668,0;7.5233,-.2059,0;5.6467,.2174,0;5.4416,1.1961,0;
Duplicates	CHEMBL101655_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101655_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101655_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101655_p0.sdf