CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06999 (6339)

Formula C₁₇H₁₄ClF₂N₃O₃S

MW 413.83

InChIKey YZDJQTHVDDOVHR-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 5.031

PSA 100.3

MR 98.7779

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.98607

PM7_Total_Energy_ev -5095.48202

PM7_Electronic_Energy_ev -39033.0211

PM7_Dipole_Debye 5.29319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.83

PM7_LUMO_Energy_ev -1.395

PM7_COSMO_Area_square_ang 337.85

PM7_COSMO_Volue_cubic_ang 434.02

PM7_Electron_Affinity_ev 1.395

PM7_Ionization_Energy_ev 9.83

PM7_Energy_Gap_ev 8.435

PM7_Global_Hardness_ev 4.2175

PM7_Global_Softness_ev 0.23710729104919975

PM7_Chemical_Potential_ev -5.6125

PM7_Electronigativity_ev 5.6125

PM7_Back_Donation_Energy_ev -1.054375

PM7_Electrophilicity_ev 3.7344583580320094

OPENEYE_Name ~{N}-[3-(5-chloro-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluoro-phenyl]propane-1-sulfonamide

SMILES c1cc(c(c(c1NS(=O)(=O)CCC)F)C(=O)c2c[nH]c3c2cc(cn3)Cl)F

Canonical_SMILES CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c1c[nH]c2c1cc(Cl)cn2)F

InChI 1/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)/f/h22H

InChI_3D 1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)

AuxInfo 1/1/N:15,16,2,1,17,3,4,5,12,6,7,10,9,8,11,14,13,27,24,25,18,19,20,21,22,23,26/E:(25,26)/F:m/E:m/CRV:27.6/rA:41nCCCCCCCCCCCCCCCCCNNNOOOFFSClHHHHHHHHHHHHHH/rB:d1;;;;d3;d5s6;;s1;s2d8;s8d9;s3d4;s6;s7s8;;s15;s16;s4d13;s5s13;s9;d14;;;s10;s11;s17s20d22d23;s12;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s17;s17;s19;s20;/rC:6.176,3.5971,0;5.8614,2.6478,0;.868,1.5137,0;;3.2858,.5022,0;1.736,1.0058,0;2.6938,1.3168,0;4.2128,3.189,0;5.5056,4.3461,0;4.8832,2.44,0;4.5206,4.1459,0;0,1.0058,0;1.736,-.0013,0;3.2346,2.9811,0;6.4293,9.1474,0;6.6314,8.168,0;6.8335,7.1887,0;.868,-.4979,0;2.6938,-.3126,0;6.0563,6.0072,0;2.5655,3.7243,0;7.2377,5.2299,0;8.015,6.4114,0;4.5727,1.4894,0;3.8537,4.891,0;7.0356,6.2093,0;-.8675,1.5033,0;6.6655,3.6989,0;6.1948,2.2753,0;.868,2.0137,0;-.4327,-.2506,0;3.7858,.5022,0;6.919,9.2485,0;5.9396,9.0463,0;6.3283,9.6371,0;6.1417,8.067,0;7.1211,8.2691,0;6.3438,7.0876,0;7.3232,7.2897,0;2.8483,-.7881,0;5.7239,6.3808,0;

Duplicates DB06999

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06999.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06999.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06999.sdf

Formula	C₁₇H₁₄ClF₂N₃O₃S
MW	413.83
InChIKey	YZDJQTHVDDOVHR-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	5.031
PSA	100.3
MR	98.7779
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.98607
PM7_Total_Energy_ev	-5095.48202
PM7_Electronic_Energy_ev	-39033.0211
PM7_Dipole_Debye	5.29319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.83
PM7_LUMO_Energy_ev	-1.395
PM7_COSMO_Area_square_ang	337.85
PM7_COSMO_Volue_cubic_ang	434.02
PM7_Electron_Affinity_ev	1.395
PM7_Ionization_Energy_ev	9.83
PM7_Energy_Gap_ev	8.435
PM7_Global_Hardness_ev	4.2175
PM7_Global_Softness_ev	0.23710729104919975
PM7_Chemical_Potential_ev	-5.6125
PM7_Electronigativity_ev	5.6125
PM7_Back_Donation_Energy_ev	-1.054375
PM7_Electrophilicity_ev	3.7344583580320094
OPENEYE_Name	~{N}-[3-(5-chloro-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluoro-phenyl]propane-1-sulfonamide
SMILES	c1cc(c(c(c1NS(=O)(=O)CCC)F)C(=O)c2c[nH]c3c2cc(cn3)Cl)F
Canonical_SMILES	CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c1c[nH]c2c1cc(Cl)cn2)F
InChI	1/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)/f/h22H
InChI_3D	1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)
AuxInfo	1/1/N:15,16,2,1,17,3,4,5,12,6,7,10,9,8,11,14,13,27,24,25,18,19,20,21,22,23,26/E:(25,26)/F:m/E:m/CRV:27.6/rA:41nCCCCCCCCCCCCCCCCCNNNOOOFFSClHHHHHHHHHHHHHH/rB:d1;;;;d3;d5s6;;s1;s2d8;s8d9;s3d4;s6;s7s8;;s15;s16;s4d13;s5s13;s9;d14;;;s10;s11;s17s20d22d23;s12;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s17;s17;s19;s20;/rC:6.176,3.5971,0;5.8614,2.6478,0;.868,1.5137,0;;3.2858,.5022,0;1.736,1.0058,0;2.6938,1.3168,0;4.2128,3.189,0;5.5056,4.3461,0;4.8832,2.44,0;4.5206,4.1459,0;0,1.0058,0;1.736,-.0013,0;3.2346,2.9811,0;6.4293,9.1474,0;6.6314,8.168,0;6.8335,7.1887,0;.868,-.4979,0;2.6938,-.3126,0;6.0563,6.0072,0;2.5655,3.7243,0;7.2377,5.2299,0;8.015,6.4114,0;4.5727,1.4894,0;3.8537,4.891,0;7.0356,6.2093,0;-.8675,1.5033,0;6.6655,3.6989,0;6.1948,2.2753,0;.868,2.0137,0;-.4327,-.2506,0;3.7858,.5022,0;6.919,9.2485,0;5.9396,9.0463,0;6.3283,9.6371,0;6.1417,8.067,0;7.1211,8.2691,0;6.3438,7.0876,0;7.3232,7.2897,0;2.8483,-.7881,0;5.7239,6.3808,0;
Duplicates	DB06999
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06999.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06999.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06999.sdf