CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06309 (5783)

Formula C₁₉H₂₀F₃IN₂O₅S

MW 572.34

InChIKey RDSACQWTXKSHJT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 2.55

logP 4.7051

PSA 116.27

MR 117.621

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.39413

PM7_Total_Energy_ev -6247.60511

PM7_Electronic_Energy_ev -51655.53946

PM7_Dipole_Debye 3.14785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.639

PM7_LUMO_Energy_ev -1.145

PM7_COSMO_Area_square_ang 408.37

PM7_COSMO_Volue_cubic_ang 527.9

PM7_Electron_Affinity_ev 1.145

PM7_Ionization_Energy_ev 8.639

PM7_Energy_Gap_ev 7.494

PM7_Global_Hardness_ev 3.747

PM7_Global_Softness_ev 0.26688017080330934

PM7_Chemical_Potential_ev -4.892

PM7_Electronigativity_ev 4.892

PM7_Back_Donation_Energy_ev -0.93675

PM7_Electrophilicity_ev 3.1934432879637042

OPENEYE_Name ~{N}-[3,4-difluoro-2-(2-fluoro-4-iodo-anilino)-6-methoxy-phenyl]-1-[(2~{S})-2,3-dihydroxypropyl]cyclopropanesulfonamide

SMILES c1cc(cc(c1Nc2c(c(cc(c2F)F)OC)NS(=O)(=O)C3(CC3)CC(CO)O)F)I

Canonical_SMILES OC[C@H](CC1(CC1)S(=O)(=O)Nc1c(OC)cc(c(c1Nc1ccc(cc1F)I)F)F)O

InChI 1/C19H20F3IN2O5S/c1-30-15-7-13(21)16(22)18(24-14-3-2-10(23)6-12(14)20)17(15)25-31(28,29)19(4-5-19)8-11(27)9-26/h2-3,6-7,11,24-27H,4-5,8-9H2,1H3

InChI_3D 1S/C19H20F3IN2O5S/c1-30-15-7-13(21)16(22)18(24-14-3-2-10(23)6-12(14)20)17(15)25-31(28,29)19(4-5-19)8-11(27)9-26/h2-3,6-7,11,24-27H,4-5,8-9H2,1H3/t11-/m0/s1

AuxInfo 1/0/N:16,2,1,13,14,4,3,17,18,12,19,10,9,5,8,11,6,7,15,28,27,29,31,20,21,24,25,22,23,26,30/E:(4,5)(28,29)/CRV:31.6/rA:51cCCCCCCCCCCCCCCCCCCCNNOOOOOFFFSIHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d6;d3s6;s3;s4d5;s7d9;s2d4;;s13;s13s14;;s15;;s17s18;s5s7;s6;;;s18;s19;s8s16;s9;s10;s11;s15s21d22d23;s12;s1;s2;s3;s4;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s24;s25;/rC:-.8675,.4975,0;-.8675,1.5027,0;3.2476,-3.6353,0;.8675,1.5027,0;;1.5126,-3.6302,0;1.5155,-2.625,0;2.3786,-4.1303,0;3.2505,-2.6301,0;.8675,.4975,0;2.3845,-2.1199,0;0,2.0104,0;.3342,-8.1944,0;.9779,-7.4291,0;-.0084,-7.2529,0;3.2402,-5.6328,0;-1.732,-7.5555,0;-3.7019,-7.9012,0;-2.717,-7.7283,0;0,-1.75,0;-.0043,-4.5029,0;-1.0058,-5.5014,0;.9942,-5.5044,0;-4.6869,-8.0741,0;-2.5441,-8.7133,0;2.3757,-5.1302,0;4.1195,-2.1352,0;1.7328,-.0038,0;2.3875,-1.1199,0;-.0058,-5.5029,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;3.6795,-3.8872,0;1.3012,1.7514,0;.6553,-8.5777,0;-.0989,-8.4442,0;1.1498,-6.9596,0;1.4105,-7.6797,0;3.4915,-5.2005,0;2.9889,-6.0651,0;3.6725,-5.8841,0;-1.6456,-8.0479,0;-1.8185,-7.063,0;-3.6155,-8.3937,0;-3.7884,-7.4088,0;-2.8034,-7.2359,0;-.433,-2,0;-.4369,-4.2523,0;-4.8583,-8.5438,0;-2.0744,-8.8847,0;

Duplicates DB06309

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06309.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06309.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06309.sdf

Formula	C₁₉H₂₀F₃IN₂O₅S
MW	572.34
InChIKey	RDSACQWTXKSHJT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	2.55
logP	4.7051
PSA	116.27
MR	117.621
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.39413
PM7_Total_Energy_ev	-6247.60511
PM7_Electronic_Energy_ev	-51655.53946
PM7_Dipole_Debye	3.14785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.639
PM7_LUMO_Energy_ev	-1.145
PM7_COSMO_Area_square_ang	408.37
PM7_COSMO_Volue_cubic_ang	527.9
PM7_Electron_Affinity_ev	1.145
PM7_Ionization_Energy_ev	8.639
PM7_Energy_Gap_ev	7.494
PM7_Global_Hardness_ev	3.747
PM7_Global_Softness_ev	0.26688017080330934
PM7_Chemical_Potential_ev	-4.892
PM7_Electronigativity_ev	4.892
PM7_Back_Donation_Energy_ev	-0.93675
PM7_Electrophilicity_ev	3.1934432879637042
OPENEYE_Name	~{N}-[3,4-difluoro-2-(2-fluoro-4-iodo-anilino)-6-methoxy-phenyl]-1-[(2~{S})-2,3-dihydroxypropyl]cyclopropanesulfonamide
SMILES	c1cc(cc(c1Nc2c(c(cc(c2F)F)OC)NS(=O)(=O)C3(CC3)CC(CO)O)F)I
Canonical_SMILES	OC[C@H](CC1(CC1)S(=O)(=O)Nc1c(OC)cc(c(c1Nc1ccc(cc1F)I)F)F)O
InChI	1/C19H20F3IN2O5S/c1-30-15-7-13(21)16(22)18(24-14-3-2-10(23)6-12(14)20)17(15)25-31(28,29)19(4-5-19)8-11(27)9-26/h2-3,6-7,11,24-27H,4-5,8-9H2,1H3
InChI_3D	1S/C19H20F3IN2O5S/c1-30-15-7-13(21)16(22)18(24-14-3-2-10(23)6-12(14)20)17(15)25-31(28,29)19(4-5-19)8-11(27)9-26/h2-3,6-7,11,24-27H,4-5,8-9H2,1H3/t11-/m0/s1
AuxInfo	1/0/N:16,2,1,13,14,4,3,17,18,12,19,10,9,5,8,11,6,7,15,28,27,29,31,20,21,24,25,22,23,26,30/E:(4,5)(28,29)/CRV:31.6/rA:51cCCCCCCCCCCCCCCCCCCCNNOOOOOFFFSIHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d6;d3s6;s3;s4d5;s7d9;s2d4;;s13;s13s14;;s15;;s17s18;s5s7;s6;;;s18;s19;s8s16;s9;s10;s11;s15s21d22d23;s12;s1;s2;s3;s4;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s24;s25;/rC:-.8675,.4975,0;-.8675,1.5027,0;3.2476,-3.6353,0;.8675,1.5027,0;;1.5126,-3.6302,0;1.5155,-2.625,0;2.3786,-4.1303,0;3.2505,-2.6301,0;.8675,.4975,0;2.3845,-2.1199,0;0,2.0104,0;.3342,-8.1944,0;.9779,-7.4291,0;-.0084,-7.2529,0;3.2402,-5.6328,0;-1.732,-7.5555,0;-3.7019,-7.9012,0;-2.717,-7.7283,0;0,-1.75,0;-.0043,-4.5029,0;-1.0058,-5.5014,0;.9942,-5.5044,0;-4.6869,-8.0741,0;-2.5441,-8.7133,0;2.3757,-5.1302,0;4.1195,-2.1352,0;1.7328,-.0038,0;2.3875,-1.1199,0;-.0058,-5.5029,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;3.6795,-3.8872,0;1.3012,1.7514,0;.6553,-8.5777,0;-.0989,-8.4442,0;1.1498,-6.9596,0;1.4105,-7.6797,0;3.4915,-5.2005,0;2.9889,-6.0651,0;3.6725,-5.8841,0;-1.6456,-8.0479,0;-1.8185,-7.063,0;-3.6155,-8.3937,0;-3.7884,-7.4088,0;-2.8034,-7.2359,0;-.433,-2,0;-.4369,-4.2523,0;-4.8583,-8.5438,0;-2.0744,-8.8847,0;
Duplicates	DB06309
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06309.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06309.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06309.sdf