CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15675 (12588)

Formula C₂₄H₁₉F₂N₃O₄S

MW 483.49

InChIKey FIDLLEYNNRGVFR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 58

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 2.9804

PSA 100.31

MR 127.738

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.88748

PM7_Total_Energy_ev -6049.3662

PM7_Electronic_Energy_ev -54785.7321

PM7_Dipole_Debye 5.2815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.691

PM7_LUMO_Energy_ev -1.119

PM7_COSMO_Area_square_ang 390.86

PM7_COSMO_Volue_cubic_ang 516.37

PM7_Electron_Affinity_ev 1.119

PM7_Ionization_Energy_ev 8.691

PM7_Energy_Gap_ev 7.572

PM7_Global_Hardness_ev 3.786

PM7_Global_Softness_ev 0.26413100898045433

PM7_Chemical_Potential_ev -4.905

PM7_Electronigativity_ev 4.905

PM7_Back_Donation_Energy_ev -0.9465

PM7_Electrophilicity_ev 3.1773672741679873

OPENEYE_Name (2~{S},3~{R})-2-[(11~{S})-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-diene-9,12-dione

SMILES c1ccc2c(c1)C(c3ccc(c(c3CS2)F)F)N4C5COCCN5C(=O)c6n4ccc(=O)c6O

Canonical_SMILES Fc1c(F)ccc2c1CSc1c([C@H]2N2[C@@H]3COCCN3C(=O)c3n2ccc(=O)c3O)cccc1

InChI 1/C24H19F2N3O4S/c25-16-6-5-13-15(20(16)26)12-34-18-4-2-1-3-14(18)21(13)29-19-11-33-10-9-27(19)24(32)22-23(31)17(30)7-8-28(22)29/h1-8,19,21,31H,9-12H2

InChI_3D 1S/C24H19F2N3O4S/c25-16-6-5-13-15(20(16)26)12-34-18-4-2-1-3-14(18)21(13)29-19-11-33-10-9-27(19)24(32)22-23(31)17(30)7-8-28(22)29/h1-8,19,21,31H,9-12H2/t19-,21+/m1/s1

AuxInfo 1/0/N:1,2,3,6,4,5,13,14,20,21,22,19,7,8,9,10,17,12,24,11,23,15,16,18,32,33,26,25,27,28,31,29,30,34/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s4;d3;d7;s5;s9d10;d6s8;;d13;;d15;s13s16;s15;s9;;s20;;s7s8;s22;s14s15;s18s20s24;s23s24s25;d17;d18;s21s22;s16;s10;s11;s12s19;s1;s2;s3;s4;s5;s6;s13;s14;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s31;/rC:4.6184,-4.9173,0;4.182,-5.8287,0;4.0478,-4.0807,0;1.4622,-2.0399,0;.5244,-1.6791,0;3.1749,-5.9038,0;1.6207,-3.0273,0;3.0434,-4.1632,0;.8404,-3.6617,0;-.2557,-2.3135,0;-.0982,-3.3087,0;2.607,-5.0746,0;0,-1.0056,0;.8679,-1.5034,0;1.7358,0,0;.8679,.5078,0;;2.6012,.5067,0;.8362,-4.6699,0;4.3415,.5093,0;5.2154,.0028,0;4.3422,-1.5069,0;2.6021,-3.2545,0;3.4738,-1.0059,0;1.7371,-1.0056,0;3.4735,.0022,0;2.6038,-1.5045,0;-.8675,.4975,0;2.5985,1.5067,0;5.2158,-1.0053,0;.8679,1.5078,0;-1.1897,-1.956,0;-.8732,-3.9406,0;1.6194,-5.2983,0;5.117,-4.8793,0;4.4641,-6.2416,0;4.2631,-3.6295,0;1.8506,-1.725,0;.4459,-1.1853,0;2.9583,-6.3545,0;-.4327,-1.2562,0;.8677,-2.0034,0;.6178,-5.1197,0;.3491,-4.5569,0;4.019,.8914,0;4.6627,.8925,0;5.3869,.4725,0;5.7078,-.0842,0;4.663,-1.8904,0;4.0206,-1.8897,0;3.0895,-3.1427,0;3.0411,-.7553,0;.4349,1.7578,0;

Duplicates DB15675

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15675.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15675.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15675.sdf

Formula	C₂₄H₁₉F₂N₃O₄S
MW	483.49
InChIKey	FIDLLEYNNRGVFR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	58
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	2.9804
PSA	100.31
MR	127.738
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.88748
PM7_Total_Energy_ev	-6049.3662
PM7_Electronic_Energy_ev	-54785.7321
PM7_Dipole_Debye	5.2815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.691
PM7_LUMO_Energy_ev	-1.119
PM7_COSMO_Area_square_ang	390.86
PM7_COSMO_Volue_cubic_ang	516.37
PM7_Electron_Affinity_ev	1.119
PM7_Ionization_Energy_ev	8.691
PM7_Energy_Gap_ev	7.572
PM7_Global_Hardness_ev	3.786
PM7_Global_Softness_ev	0.26413100898045433
PM7_Chemical_Potential_ev	-4.905
PM7_Electronigativity_ev	4.905
PM7_Back_Donation_Energy_ev	-0.9465
PM7_Electrophilicity_ev	3.1773672741679873
OPENEYE_Name	(2~{S},3~{R})-2-[(11~{S})-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-diene-9,12-dione
SMILES	c1ccc2c(c1)C(c3ccc(c(c3CS2)F)F)N4C5COCCN5C(=O)c6n4ccc(=O)c6O
Canonical_SMILES	Fc1c(F)ccc2c1CSc1c([C@H]2N2[C@@H]3COCCN3C(=O)c3n2ccc(=O)c3O)cccc1
InChI	1/C24H19F2N3O4S/c25-16-6-5-13-15(20(16)26)12-34-18-4-2-1-3-14(18)21(13)29-19-11-33-10-9-27(19)24(32)22-23(31)17(30)7-8-28(22)29/h1-8,19,21,31H,9-12H2
InChI_3D	1S/C24H19F2N3O4S/c25-16-6-5-13-15(20(16)26)12-34-18-4-2-1-3-14(18)21(13)29-19-11-33-10-9-27(19)24(32)22-23(31)17(30)7-8-28(22)29/h1-8,19,21,31H,9-12H2/t19-,21+/m1/s1
AuxInfo	1/0/N:1,2,3,6,4,5,13,14,20,21,22,19,7,8,9,10,17,12,24,11,23,15,16,18,32,33,26,25,27,28,31,29,30,34/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s4;d3;d7;s5;s9d10;d6s8;;d13;;d15;s13s16;s15;s9;;s20;;s7s8;s22;s14s15;s18s20s24;s23s24s25;d17;d18;s21s22;s16;s10;s11;s12s19;s1;s2;s3;s4;s5;s6;s13;s14;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s31;/rC:4.6184,-4.9173,0;4.182,-5.8287,0;4.0478,-4.0807,0;1.4622,-2.0399,0;.5244,-1.6791,0;3.1749,-5.9038,0;1.6207,-3.0273,0;3.0434,-4.1632,0;.8404,-3.6617,0;-.2557,-2.3135,0;-.0982,-3.3087,0;2.607,-5.0746,0;0,-1.0056,0;.8679,-1.5034,0;1.7358,0,0;.8679,.5078,0;;2.6012,.5067,0;.8362,-4.6699,0;4.3415,.5093,0;5.2154,.0028,0;4.3422,-1.5069,0;2.6021,-3.2545,0;3.4738,-1.0059,0;1.7371,-1.0056,0;3.4735,.0022,0;2.6038,-1.5045,0;-.8675,.4975,0;2.5985,1.5067,0;5.2158,-1.0053,0;.8679,1.5078,0;-1.1897,-1.956,0;-.8732,-3.9406,0;1.6194,-5.2983,0;5.117,-4.8793,0;4.4641,-6.2416,0;4.2631,-3.6295,0;1.8506,-1.725,0;.4459,-1.1853,0;2.9583,-6.3545,0;-.4327,-1.2562,0;.8677,-2.0034,0;.6178,-5.1197,0;.3491,-4.5569,0;4.019,.8914,0;4.6627,.8925,0;5.3869,.4725,0;5.7078,-.0842,0;4.663,-1.8904,0;4.0206,-1.8897,0;3.0895,-3.1427,0;3.0411,-.7553,0;.4349,1.7578,0;
Duplicates	DB15675
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15675.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15675.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15675.sdf