CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03115 (3398)

Formula C₁₆H₁₃BrF₃IN₂O₄

MW 561.1

InChIKey XXSSGBYXSKOLAM-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 3.95

logP 3.6931

PSA 90.82

MR 102.295

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.68514

PM7_Total_Energy_ev -5534.49027

PM7_Electronic_Energy_ev -38080.66208

PM7_Dipole_Debye 3.7204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.819

PM7_LUMO_Energy_ev -1.55

PM7_COSMO_Area_square_ang 404.78

PM7_COSMO_Volue_cubic_ang 453.51

PM7_Electron_Affinity_ev 1.55

PM7_Ionization_Energy_ev 8.819

PM7_Energy_Gap_ev 7.269

PM7_Global_Hardness_ev 3.6345

PM7_Global_Softness_ev 0.27514100976750583

PM7_Chemical_Potential_ev -5.1845

PM7_Electronigativity_ev 5.1845

PM7_Back_Donation_Energy_ev -0.908625

PM7_Electrophilicity_ev 3.6977631379832165

OPENEYE_Name 5-bromo-~{N}-[(2~{S})-2,3-dihydroxypropoxy]-3,4-difluoro-2-(2-fluoro-4-iodo-anilino)benzamide

SMILES c1cc(cc(c1Nc2c(cc(c(c2F)F)Br)C(=O)NOCC(CO)O)F)I

Canonical_SMILES OC[C@@H](CONC(=O)c1cc(Br)c(c(c1Nc1ccc(cc1F)I)F)F)O

InChI 1/C16H13BrF3IN2O4/c17-10-4-9(16(26)23-27-6-8(25)5-24)15(14(20)13(10)19)22-12-2-1-7(21)3-11(12)18/h1-4,8,22,24-25H,5-6H2,(H,23,26)/f/h23H

InChI_3D 1S/C16H13BrF3IN2O4/c17-10-4-9(16(26)23-27-6-8(25)5-24)15(14(20)13(10)19)22-12-2-1-7(21)3-11(12)18/h1-4,8,22,24-25H,5-6H2,(H,23,26)/t8-/m0/s1

AuxInfo 1/1/N:2,1,4,3,14,15,12,16,5,11,8,6,10,9,7,13,26,23,25,24,27,17,18,20,21,19,22/F:m/rA:40cCCCCCCCCCCCCCCCCNNOOOOFFFBrIHHHHHHHHHHHHH/rB:d1;;;d3;s1;s5;s4d6;d7;s9;s3d10;s2d4;s5;;;s14s15;s6s7;s13;d13;s14;s16;s15s18;s8;s9;s10;s11;s12;s1;s2;s3;s4;s14;s14;s15;s15;s16;s17;s18;s20;s21;/rC:-.8675,.4975,0;-.8675,1.5027,0;2.3832,-4.1276,0;.8675,1.5027,0;1.5126,-3.625,0;;1.5155,-2.625,0;.8675,.4975,0;2.3801,-2.1225,0;3.2507,-2.6251,0;3.2566,-3.6302,0;0,2.0104,0;.6459,-4.1238,0;-.2267,-8.6225,0;-.2238,-6.6225,0;-.2252,-7.6225,0;0,-1.75,0;.6444,-5.1238,0;-.2194,-3.6225,0;-.2281,-9.6225,0;-1.2252,-7.6211,0;-.2223,-5.6225,0;1.7328,-.0038,0;2.3787,-1.1225,0;4.1152,-2.1225,0;4.1226,-4.1302,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;2.3817,-4.6276,0;1.3012,1.7514,0;.2733,-8.6232,0;-.7267,-8.6218,0;-.7238,-6.6218,0;.2762,-6.6232,0;.2748,-7.6232,0;-.433,-2,0;1.0771,-5.3744,0;.2045,-9.8731,0;-1.4758,-8.0537,0;

Duplicates DB03115

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03115.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03115.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03115.sdf

Formula	C₁₆H₁₃BrF₃IN₂O₄
MW	561.1
InChIKey	XXSSGBYXSKOLAM-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	3.95
logP	3.6931
PSA	90.82
MR	102.295
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.68514
PM7_Total_Energy_ev	-5534.49027
PM7_Electronic_Energy_ev	-38080.66208
PM7_Dipole_Debye	3.7204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.819
PM7_LUMO_Energy_ev	-1.55
PM7_COSMO_Area_square_ang	404.78
PM7_COSMO_Volue_cubic_ang	453.51
PM7_Electron_Affinity_ev	1.55
PM7_Ionization_Energy_ev	8.819
PM7_Energy_Gap_ev	7.269
PM7_Global_Hardness_ev	3.6345
PM7_Global_Softness_ev	0.27514100976750583
PM7_Chemical_Potential_ev	-5.1845
PM7_Electronigativity_ev	5.1845
PM7_Back_Donation_Energy_ev	-0.908625
PM7_Electrophilicity_ev	3.6977631379832165
OPENEYE_Name	5-bromo-~{N}-[(2~{S})-2,3-dihydroxypropoxy]-3,4-difluoro-2-(2-fluoro-4-iodo-anilino)benzamide
SMILES	c1cc(cc(c1Nc2c(cc(c(c2F)F)Br)C(=O)NOCC(CO)O)F)I
Canonical_SMILES	OC[C@@H](CONC(=O)c1cc(Br)c(c(c1Nc1ccc(cc1F)I)F)F)O
InChI	1/C16H13BrF3IN2O4/c17-10-4-9(16(26)23-27-6-8(25)5-24)15(14(20)13(10)19)22-12-2-1-7(21)3-11(12)18/h1-4,8,22,24-25H,5-6H2,(H,23,26)/f/h23H
InChI_3D	1S/C16H13BrF3IN2O4/c17-10-4-9(16(26)23-27-6-8(25)5-24)15(14(20)13(10)19)22-12-2-1-7(21)3-11(12)18/h1-4,8,22,24-25H,5-6H2,(H,23,26)/t8-/m0/s1
AuxInfo	1/1/N:2,1,4,3,14,15,12,16,5,11,8,6,10,9,7,13,26,23,25,24,27,17,18,20,21,19,22/F:m/rA:40cCCCCCCCCCCCCCCCCNNOOOOFFFBrIHHHHHHHHHHHHH/rB:d1;;;d3;s1;s5;s4d6;d7;s9;s3d10;s2d4;s5;;;s14s15;s6s7;s13;d13;s14;s16;s15s18;s8;s9;s10;s11;s12;s1;s2;s3;s4;s14;s14;s15;s15;s16;s17;s18;s20;s21;/rC:-.8675,.4975,0;-.8675,1.5027,0;2.3832,-4.1276,0;.8675,1.5027,0;1.5126,-3.625,0;;1.5155,-2.625,0;.8675,.4975,0;2.3801,-2.1225,0;3.2507,-2.6251,0;3.2566,-3.6302,0;0,2.0104,0;.6459,-4.1238,0;-.2267,-8.6225,0;-.2238,-6.6225,0;-.2252,-7.6225,0;0,-1.75,0;.6444,-5.1238,0;-.2194,-3.6225,0;-.2281,-9.6225,0;-1.2252,-7.6211,0;-.2223,-5.6225,0;1.7328,-.0038,0;2.3787,-1.1225,0;4.1152,-2.1225,0;4.1226,-4.1302,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;2.3817,-4.6276,0;1.3012,1.7514,0;.2733,-8.6232,0;-.7267,-8.6218,0;-.7238,-6.6218,0;.2762,-6.6232,0;.2748,-7.6232,0;-.433,-2,0;1.0771,-5.3744,0;.2045,-9.8731,0;-1.4758,-8.0537,0;
Duplicates	DB03115
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03115.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03115.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03115.sdf