CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12011 (9745)

Formula C₁₉H₁₇F₃N₂O₄S

MW 426.41

InChIKey GFPPXZDRVCSVNR-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 4.5232

PSA 97.64

MR 100.089

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.80383

PM7_Total_Energy_ev -5690.87742

PM7_Electronic_Energy_ev -42910.22404

PM7_Dipole_Debye 6.32505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.999

PM7_LUMO_Energy_ev -1.084

PM7_COSMO_Area_square_ang 385.66

PM7_COSMO_Volue_cubic_ang 460.45

PM7_Electron_Affinity_ev 1.084

PM7_Ionization_Energy_ev 8.999

PM7_Energy_Gap_ev 7.915

PM7_Global_Hardness_ev 3.9575

PM7_Global_Softness_ev 0.2526847757422615

PM7_Chemical_Potential_ev -5.0415

PM7_Electronigativity_ev 5.0415

PM7_Back_Donation_Energy_ev -0.989375

PM7_Electrophilicity_ev 3.2112093809222992

OPENEYE_Name 2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid

SMILES c1cc2c(c(n(c2nc1)Cc3ccc(cc3C(F)(F)F)S(=O)(=O)C)C)CC(=O)O

Canonical_SMILES OC(=O)Cc1c(C)n(c2c1cccn2)Cc1ccc(cc1C(F)(F)F)S(=O)(=O)C

InChI 1/C19H17F3N2O4S/c1-11-15(9-17(25)26)14-4-3-7-23-18(14)24(11)10-12-5-6-13(29(2,27)28)8-16(12)19(20,21)22/h3-8H,9-10H2,1-2H3,(H,25,26)/f/h25H

InChI_3D 1S/C19H17F3N2O4S/c1-11-15(9-17(25)26)14-4-3-7-23-18(14)24(11)10-12-5-6-13(29(2,27)28)8-16(12)19(20,21)22/h3-8H,9-10H2,1-2H3,(H,25,26)

AuxInfo 1/1/N:15,16,1,2,3,4,6,5,17,18,12,8,11,7,10,9,14,13,19,26,27,28,20,21,22,25,23,24,29/E:(20,21,22)(25,26)(27,28)/F:15,16,1,2,3,4,6,5,17,18,12,8,11,7,10,9,14,13,19,26,27,28,20,21,25,22,23,24,29/E:(20,21,22)(27,28)/CRV:29.6/rA:46nCCCCCCCCCCCCCCCCCCCNNOOOOFFFSHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;s5d8;s7;s4d5;d10;d7;;s12;;s10s14;s8;s9;d6s13;s12s13s18;d14;;;s14;s19;s19;s19;s11s16d23d24;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s25;/rC:;.868,.5079,0;4.5222,-4.139,0;4.8328,-5.095,0;3.1827,-5.6311,0;0,-1.0058,0;1.736,0,0;3.5435,-3.9338,0;2.8721,-4.675,0;2.6938,.311,0;4.1646,-5.8459,0;3.2858,-.5036,0;1.736,-1.0071,0;3.3119,2.2131,0;4.2858,-.5035,0;4.7826,-7.748,0;3.0028,1.262,0;3.0028,-2.2695,0;1.8943,-4.4657,0;.868,-1.5037,0;2.6938,-1.3184,0;4.2901,2.421,0;5.4247,-6.488,0;3.5225,-7.1059,0;2.6428,2.9563,0;1.6849,-5.4435,0;2.1037,-3.4878,0;.9165,-4.2563,0;4.4736,-6.797,0;-.4337,.2487,0;.868,1.0079,0;4.8563,-3.7669,0;5.3222,-5.1975,0;2.847,-6.0016,0;-.4327,-1.2564,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;5.2581,-7.5935,0;4.307,-7.9025,0;4.9371,-8.2236,0;2.5273,1.4166,0;3.4784,1.1075,0;2.5272,-2.424,0;3.4783,-2.115,0;2.7973,3.4318,0;

Duplicates DB12011

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12011.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12011.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12011.sdf

Formula	C₁₉H₁₇F₃N₂O₄S
MW	426.41
InChIKey	GFPPXZDRVCSVNR-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	4.5232
PSA	97.64
MR	100.089
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.80383
PM7_Total_Energy_ev	-5690.87742
PM7_Electronic_Energy_ev	-42910.22404
PM7_Dipole_Debye	6.32505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.999
PM7_LUMO_Energy_ev	-1.084
PM7_COSMO_Area_square_ang	385.66
PM7_COSMO_Volue_cubic_ang	460.45
PM7_Electron_Affinity_ev	1.084
PM7_Ionization_Energy_ev	8.999
PM7_Energy_Gap_ev	7.915
PM7_Global_Hardness_ev	3.9575
PM7_Global_Softness_ev	0.2526847757422615
PM7_Chemical_Potential_ev	-5.0415
PM7_Electronigativity_ev	5.0415
PM7_Back_Donation_Energy_ev	-0.989375
PM7_Electrophilicity_ev	3.2112093809222992
OPENEYE_Name	2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILES	c1cc2c(c(n(c2nc1)Cc3ccc(cc3C(F)(F)F)S(=O)(=O)C)C)CC(=O)O
Canonical_SMILES	OC(=O)Cc1c(C)n(c2c1cccn2)Cc1ccc(cc1C(F)(F)F)S(=O)(=O)C
InChI	1/C19H17F3N2O4S/c1-11-15(9-17(25)26)14-4-3-7-23-18(14)24(11)10-12-5-6-13(29(2,27)28)8-16(12)19(20,21)22/h3-8H,9-10H2,1-2H3,(H,25,26)/f/h25H
InChI_3D	1S/C19H17F3N2O4S/c1-11-15(9-17(25)26)14-4-3-7-23-18(14)24(11)10-12-5-6-13(29(2,27)28)8-16(12)19(20,21)22/h3-8H,9-10H2,1-2H3,(H,25,26)
AuxInfo	1/1/N:15,16,1,2,3,4,6,5,17,18,12,8,11,7,10,9,14,13,19,26,27,28,20,21,22,25,23,24,29/E:(20,21,22)(25,26)(27,28)/F:15,16,1,2,3,4,6,5,17,18,12,8,11,7,10,9,14,13,19,26,27,28,20,21,25,22,23,24,29/E:(20,21,22)(27,28)/CRV:29.6/rA:46nCCCCCCCCCCCCCCCCCCCNNOOOOFFFSHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;s5d8;s7;s4d5;d10;d7;;s12;;s10s14;s8;s9;d6s13;s12s13s18;d14;;;s14;s19;s19;s19;s11s16d23d24;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s25;/rC:;.868,.5079,0;4.5222,-4.139,0;4.8328,-5.095,0;3.1827,-5.6311,0;0,-1.0058,0;1.736,0,0;3.5435,-3.9338,0;2.8721,-4.675,0;2.6938,.311,0;4.1646,-5.8459,0;3.2858,-.5036,0;1.736,-1.0071,0;3.3119,2.2131,0;4.2858,-.5035,0;4.7826,-7.748,0;3.0028,1.262,0;3.0028,-2.2695,0;1.8943,-4.4657,0;.868,-1.5037,0;2.6938,-1.3184,0;4.2901,2.421,0;5.4247,-6.488,0;3.5225,-7.1059,0;2.6428,2.9563,0;1.6849,-5.4435,0;2.1037,-3.4878,0;.9165,-4.2563,0;4.4736,-6.797,0;-.4337,.2487,0;.868,1.0079,0;4.8563,-3.7669,0;5.3222,-5.1975,0;2.847,-6.0016,0;-.4327,-1.2564,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;5.2581,-7.5935,0;4.307,-7.9025,0;4.9371,-8.2236,0;2.5273,1.4166,0;3.4784,1.1075,0;2.5272,-2.424,0;3.4783,-2.115,0;2.7973,3.4318,0;
Duplicates	DB12011
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12011.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12011.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12011.sdf