CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13997 (11751)

Formula C₂₇H₂₃F₂N₃O₇S

MW 571.55

InChIKey RZVPBGBYGMDSBG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 10

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.97

logP 3.3941

PSA 124.84

MR 144.58

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.92681

PM7_Total_Energy_ev -7356.94612

PM7_Electronic_Energy_ev -70621.1588

PM7_Dipole_Debye 3.74168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.789

PM7_LUMO_Energy_ev -1.107

PM7_COSMO_Area_square_ang 471.73

PM7_COSMO_Volue_cubic_ang 612.57

PM7_Electron_Affinity_ev 1.107

PM7_Ionization_Energy_ev 8.789

PM7_Energy_Gap_ev 7.682

PM7_Global_Hardness_ev 3.841

PM7_Global_Softness_ev 0.26034886748242647

PM7_Chemical_Potential_ev -4.948

PM7_Electronigativity_ev 4.948

PM7_Back_Donation_Energy_ev -0.96025

PM7_Electrophilicity_ev 3.187022129653736

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

SMILES c1ccc2c(c1)C(c3ccc(c(c3CS2)F)F)N4C5COCCN5C(=O)c6n4ccc(=O)c6OCOC(=O)OC

Canonical_SMILES COC(=O)OCOc1c(=O)ccn2c1C(=O)N1CCOC[C@H]1N2[C@@H]1c2ccccc2SCc2c1ccc(c2F)F

InChI 1/C27H23F2N3O7S/c1-36-27(35)39-14-38-25-19(33)8-9-31-24(25)26(34)30-10-11-37-12-21(30)32(31)23-15-6-7-18(28)22(29)17(15)13-40-20-5-3-2-4-16(20)23/h2-9,21,23H,10-14H2,1H3

InChI_3D 1S/C27H23F2N3O7S/c1-36-27(35)39-14-38-25-19(33)8-9-31-24(25)26(34)30-10-11-37-12-21(30)32(31)23-15-6-7-18(28)22(29)17(15)13-40-20-5-3-2-4-16(20)23/h2-9,21,23H,10-14H2,1H3/t21-,23+/m1/s1

AuxInfo 1/0/N:26,1,2,3,6,4,5,13,14,21,22,23,20,27,7,8,9,10,17,12,25,11,24,15,16,18,19,38,39,29,28,30,31,32,33,36,34,35,37,40/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s4;d3;d7;s5;s9d10;d6s8;;d13;;d15;s13s16;s15;;s9;;s21;;s7s8;s23;;;s14s15;s18s21s25;s24s25s28;d17;d18;d19;s22s23;s16s27;s19s26;s19s27;s10;s11;s12s20;s1;s2;s3;s4;s5;s6;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;/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;-1.7302,2.0078,0;.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;-3.4622,2.0078,0;.0019,2.0078,0;1.7371,-1.0056,0;3.4735,.0022,0;2.6038,-1.5045,0;-.8675,.4975,0;2.5985,1.5067,0;-1.7302,1.0078,0;5.2158,-1.0053,0;.8679,1.5078,0;-2.5962,2.5078,0;-.8642,2.5078,0;-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;-3.2122,1.5748,0;-3.7122,2.4408,0;-3.8952,1.7578,0;-.2481,1.5748,0;.2519,2.4408,0;

Duplicates DB13997

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13997.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13997.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13997.sdf

Formula	C₂₇H₂₃F₂N₃O₇S
MW	571.55
InChIKey	RZVPBGBYGMDSBG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	10
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.97
logP	3.3941
PSA	124.84
MR	144.58
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.92681
PM7_Total_Energy_ev	-7356.94612
PM7_Electronic_Energy_ev	-70621.1588
PM7_Dipole_Debye	3.74168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.789
PM7_LUMO_Energy_ev	-1.107
PM7_COSMO_Area_square_ang	471.73
PM7_COSMO_Volue_cubic_ang	612.57
PM7_Electron_Affinity_ev	1.107
PM7_Ionization_Energy_ev	8.789
PM7_Energy_Gap_ev	7.682
PM7_Global_Hardness_ev	3.841
PM7_Global_Softness_ev	0.26034886748242647
PM7_Chemical_Potential_ev	-4.948
PM7_Electronigativity_ev	4.948
PM7_Back_Donation_Energy_ev	-0.96025
PM7_Electrophilicity_ev	3.187022129653736
OPENEYE_Name	[(2~{S},3~{R})-2-[(11~{S})-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
SMILES	c1ccc2c(c1)C(c3ccc(c(c3CS2)F)F)N4C5COCCN5C(=O)c6n4ccc(=O)c6OCOC(=O)OC
Canonical_SMILES	COC(=O)OCOc1c(=O)ccn2c1C(=O)N1CCOC[C@H]1N2[C@@H]1c2ccccc2SCc2c1ccc(c2F)F
InChI	1/C27H23F2N3O7S/c1-36-27(35)39-14-38-25-19(33)8-9-31-24(25)26(34)30-10-11-37-12-21(30)32(31)23-15-6-7-18(28)22(29)17(15)13-40-20-5-3-2-4-16(20)23/h2-9,21,23H,10-14H2,1H3
InChI_3D	1S/C27H23F2N3O7S/c1-36-27(35)39-14-38-25-19(33)8-9-31-24(25)26(34)30-10-11-37-12-21(30)32(31)23-15-6-7-18(28)22(29)17(15)13-40-20-5-3-2-4-16(20)23/h2-9,21,23H,10-14H2,1H3/t21-,23+/m1/s1
AuxInfo	1/0/N:26,1,2,3,6,4,5,13,14,21,22,23,20,27,7,8,9,10,17,12,25,11,24,15,16,18,19,38,39,29,28,30,31,32,33,36,34,35,37,40/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s4;d3;d7;s5;s9d10;d6s8;;d13;;d15;s13s16;s15;;s9;;s21;;s7s8;s23;;;s14s15;s18s21s25;s24s25s28;d17;d18;d19;s22s23;s16s27;s19s26;s19s27;s10;s11;s12s20;s1;s2;s3;s4;s5;s6;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;/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;-1.7302,2.0078,0;.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;-3.4622,2.0078,0;.0019,2.0078,0;1.7371,-1.0056,0;3.4735,.0022,0;2.6038,-1.5045,0;-.8675,.4975,0;2.5985,1.5067,0;-1.7302,1.0078,0;5.2158,-1.0053,0;.8679,1.5078,0;-2.5962,2.5078,0;-.8642,2.5078,0;-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;-3.2122,1.5748,0;-3.7122,2.4408,0;-3.8952,1.7578,0;-.2481,1.5748,0;.2519,2.4408,0;
Duplicates	DB13997
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13997.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13997.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13997.sdf