CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11992_p7 (9718)

Formula C₁₇H₂₂F₂N₄O₃S

MW 400.45

InChIKey MKMPWKUAHLTIBJ-BHHSSTADNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.44

logP 1.6582

PSA 101.65

MR 99.4188

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 245.79888

PM7_Total_Energy_ev -5105.76739

PM7_Electronic_Energy_ev -38090.38668

PM7_Dipole_Debye 15.16569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.409

PM7_LUMO_Energy_ev -6.966

PM7_COSMO_Area_square_ang 382.9

PM7_COSMO_Volue_cubic_ang 438.2

PM7_Electron_Affinity_ev 6.966

PM7_Ionization_Energy_ev 15.409

PM7_Energy_Gap_ev 8.443

PM7_Global_Hardness_ev 4.2215

PM7_Global_Softness_ev 0.23688262465948123

PM7_Chemical_Potential_ev -11.1875

PM7_Electronigativity_ev 11.1875

PM7_Back_Donation_Energy_ev -1.055375

PM7_Electrophilicity_ev 14.824133157645386

OPENEYE_Name [(2~{R},3~{S},5~{R})-2-(2,5-difluorophenyl)-5-[(5~{S})-2-methylsulfonyl-5,6-dihydro-4~{H}-pyrrolo[3,4-c]pyrazol-5-ium-5-yl]tetrahydropyran-3-yl]ammonium

SMILES c1cc(c(cc1F)C2C(CC(CO2)[NH+]3Cc4cn(nc4C3)S(=O)(=O)C)[NH3+])F

Canonical_SMILES Fc1ccc(c(c1)[C@H]1OC[C@@H](C[C@@H]1[NH3+])[N@@H+]1Cc2c(C1)cn(n2)S(=O)(=O)C)F

InChI 1/C17H20F2N4O3S/c1-27(24,25)23-7-10-6-22(8-16(10)21-23)12-5-15(20)17(26-9-12)13-4-11(18)2-3-14(13)19/h2-4,7,12,15,17H,5-6,8-9,20H2,1H3/p+2/fC17H22F2N4O3S/h20,22H/q+2

InChI_3D 1S/C17H20F2N4O3S/c1-27(24,25)23-7-10-6-22(8-16(10)21-23)12-5-15(20)17(26-9-12)13-4-11(18)2-3-14(13)19/h2-4,7,12,15,17H,5-6,8-9,20H2,1H3/p+2/t12-,15+,17-/m1/s1

AuxInfo 1/1/N:17,1,2,3,12,10,4,11,13,6,7,15,5,8,16,9,14,25,26,21,18,20,19,22,23,24,27/E:(24,25)/F:m/E:m/CRV:27.6/rA:49cCCCCCCCCCCCCCCCCCNNN+N+OOOFFSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4;s1d3;s2d5;s6;s6;s9;;;s5;s12s13;s12s14;;d9;s4s18;s10s11s15;s16;;;s13s14;s7;s8;s17s19d22d23;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s21;s21;s20;s21;/rC:8.6438,3.196,0;8.8449,2.2111,0;6.9439,2.8488,0;.5961,.8031,0;7.145,1.8639,0;1.544,.4845,0;7.6942,3.5098,0;8.0966,1.5401,0;1.5339,-.5155,0;2.4969,.796,0;2.4888,-.8311,0;4.9169,.2936,0;4.8684,2.0281,0;6.3947,1.2029,0;4.3904,1.1438,0;5.9166,.3187,0;-1.9999,.0201,0;.5797,-.8148,0;;3.084,-.0206,0;5.6576,-1.4121,0;-.9899,1.01,0;-1.01,-.9899,0;5.873,2.0621,0;7.4941,4.4896,0;8.2967,.5603,0;-.9999,.0101,0;9.0175,3.5281,0;9.3197,2.0543,0;6.4698,3.0077,0;.4464,1.2802,0;2.2937,1.2529,0;2.9306,1.0448,0;2.9205,-1.0833,0;2.2831,-1.2868,0;5.0169,-.1963,0;4.4522,.1091,0;4.3937,2.1849,0;4.9395,2.523,0;6.7859,.8916,0;3.9982,1.454,0;6.3909,.1604,0;-1.9949,.5201,0;-2.0049,-.4798,0;-2.4999,.0252,0;5.1631,-1.3381,0;6.1521,-1.4861,0;3.4539,-.357,0;5.5836,-1.9066,0;

Duplicates DB11992_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11992_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11992_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11992_p7.sdf

Formula	C₁₇H₂₂F₂N₄O₃S
MW	400.45
InChIKey	MKMPWKUAHLTIBJ-BHHSSTADNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.44
logP	1.6582
PSA	101.65
MR	99.4188
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	245.79888
PM7_Total_Energy_ev	-5105.76739
PM7_Electronic_Energy_ev	-38090.38668
PM7_Dipole_Debye	15.16569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.409
PM7_LUMO_Energy_ev	-6.966
PM7_COSMO_Area_square_ang	382.9
PM7_COSMO_Volue_cubic_ang	438.2
PM7_Electron_Affinity_ev	6.966
PM7_Ionization_Energy_ev	15.409
PM7_Energy_Gap_ev	8.443
PM7_Global_Hardness_ev	4.2215
PM7_Global_Softness_ev	0.23688262465948123
PM7_Chemical_Potential_ev	-11.1875
PM7_Electronigativity_ev	11.1875
PM7_Back_Donation_Energy_ev	-1.055375
PM7_Electrophilicity_ev	14.824133157645386
OPENEYE_Name	[(2~{R},3~{S},5~{R})-2-(2,5-difluorophenyl)-5-[(5~{S})-2-methylsulfonyl-5,6-dihydro-4~{H}-pyrrolo[3,4-c]pyrazol-5-ium-5-yl]tetrahydropyran-3-yl]ammonium
SMILES	c1cc(c(cc1F)C2C(CC(CO2)[NH+]3Cc4cn(nc4C3)S(=O)(=O)C)[NH3+])F
Canonical_SMILES	Fc1ccc(c(c1)[C@H]1OC[C@@H](C[C@@H]1[NH3+])[N@@H+]1Cc2c(C1)cn(n2)S(=O)(=O)C)F
InChI	1/C17H20F2N4O3S/c1-27(24,25)23-7-10-6-22(8-16(10)21-23)12-5-15(20)17(26-9-12)13-4-11(18)2-3-14(13)19/h2-4,7,12,15,17H,5-6,8-9,20H2,1H3/p+2/fC17H22F2N4O3S/h20,22H/q+2
InChI_3D	1S/C17H20F2N4O3S/c1-27(24,25)23-7-10-6-22(8-16(10)21-23)12-5-15(20)17(26-9-12)13-4-11(18)2-3-14(13)19/h2-4,7,12,15,17H,5-6,8-9,20H2,1H3/p+2/t12-,15+,17-/m1/s1
AuxInfo	1/1/N:17,1,2,3,12,10,4,11,13,6,7,15,5,8,16,9,14,25,26,21,18,20,19,22,23,24,27/E:(24,25)/F:m/E:m/CRV:27.6/rA:49cCCCCCCCCCCCCCCCCCNNN+N+OOOFFSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4;s1d3;s2d5;s6;s6;s9;;;s5;s12s13;s12s14;;d9;s4s18;s10s11s15;s16;;;s13s14;s7;s8;s17s19d22d23;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s21;s21;s20;s21;/rC:8.6438,3.196,0;8.8449,2.2111,0;6.9439,2.8488,0;.5961,.8031,0;7.145,1.8639,0;1.544,.4845,0;7.6942,3.5098,0;8.0966,1.5401,0;1.5339,-.5155,0;2.4969,.796,0;2.4888,-.8311,0;4.9169,.2936,0;4.8684,2.0281,0;6.3947,1.2029,0;4.3904,1.1438,0;5.9166,.3187,0;-1.9999,.0201,0;.5797,-.8148,0;;3.084,-.0206,0;5.6576,-1.4121,0;-.9899,1.01,0;-1.01,-.9899,0;5.873,2.0621,0;7.4941,4.4896,0;8.2967,.5603,0;-.9999,.0101,0;9.0175,3.5281,0;9.3197,2.0543,0;6.4698,3.0077,0;.4464,1.2802,0;2.2937,1.2529,0;2.9306,1.0448,0;2.9205,-1.0833,0;2.2831,-1.2868,0;5.0169,-.1963,0;4.4522,.1091,0;4.3937,2.1849,0;4.9395,2.523,0;6.7859,.8916,0;3.9982,1.454,0;6.3909,.1604,0;-1.9949,.5201,0;-2.0049,-.4798,0;-2.4999,.0252,0;5.1631,-1.3381,0;6.1521,-1.4861,0;3.4539,-.357,0;5.5836,-1.9066,0;
Duplicates	DB11992_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11992_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11992_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11992_p7.sdf