CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187304_s0 (2529198)

Formula C₁₉H₁₃ClF₃NO₄

MW 411.77

InChIKey BCKAXXCFCZYNIQ-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.69

logP 4.5943

PSA 70.75

MR 101.223

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.45893

PM7_Total_Energy_ev -5540.84524

PM7_Electronic_Energy_ev -38884.89538

PM7_Dipole_Debye 7.01414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.723

PM7_LUMO_Energy_ev -1.438

PM7_COSMO_Area_square_ang 363.3

PM7_COSMO_Volue_cubic_ang 414.44

PM7_Electron_Affinity_ev 1.438

PM7_Ionization_Energy_ev 8.723

PM7_Energy_Gap_ev 7.285

PM7_Global_Hardness_ev 3.6425

PM7_Global_Softness_ev 0.27453671928620454

PM7_Chemical_Potential_ev -5.0805

PM7_Electronigativity_ev 5.0805

PM7_Back_Donation_Energy_ev -0.910625

PM7_Electrophilicity_ev 3.5430995538778314

OPENEYE_Name (3~{R})-1-[5-chloro-9-oxo-8-(trifluoromethyl)xanthen-3-yl]pyrrolidine-3-carboxylic acid

SMILES c1cc(cc2c1c(=O)c3c(ccc(c3o2)Cl)C(F)(F)F)N4CCC(C4)C(=O)O

Canonical_SMILES OC(=O)[C@@H]1CCN(C1)c1ccc2c(c1)oc1c(c2=O)c(ccc1Cl)C(F)(F)F

InChI 1/C19H13ClF3NO4/c20-13-4-3-12(19(21,22)23)15-16(25)11-2-1-10(7-14(11)28-17(13)15)24-6-5-9(8-24)18(26)27/h1-4,7,9H,5-6,8H2,(H,26,27)/f/h26H

InChI_3D 1S/C19H13ClF3NO4/c20-13-4-3-12(19(21,22)23)15-16(25)11-2-1-10(7-14(11)28-17(13)15)24-6-5-9(8-24)18(26)27/h1-4,7,9H,5-6,8H2,(H,26,27)/t9-/m1/s1

AuxInfo 1/1/N:3,1,2,4,15,16,5,17,18,9,6,8,12,10,7,13,11,14,19,28,25,26,27,20,21,22,24,23/E:(21,22,23)(26,27)/F:3,1,2,4,15,16,5,17,18,9,6,8,12,10,7,13,11,14,19,28,25,26,27,20,21,24,22,23/E:(21,22,23)/rA:41cCCCCCCCCCCCCCCCCCCCNOOOOFFFClHHHHHHHHHHHHH/rB:;d1;d2;;s1;;s2d7;s3d5;s5d6;s7;s4d11;s6s7;;;s15;;s14s15s17;s8;s9s16s17;d13;d14;s10s11;s14;s19;s19;s19;s12;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s24;/rC:1.37,4.0594,0;-1.2509,7.5578,0;1.3708,3.0492,0;-2.1206,7.0527,0;-.3731,3.0462,0;.4955,4.5552,0;-.3791,6.0568,0;-.3758,7.0624,0;.4993,2.5426,0;-.3761,4.0487,0;-1.2481,5.5506,0;-2.115,6.0523,0;.4937,5.5629,0;2.7127,-.3666,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.1375,7.9412,0;.5008,1.5426,0;1.357,6.0674,0;3.0202,-1.3182,0;-1.2443,4.5505,0;3.383,.3755,0;.6353,8.806,0;1.6397,7.0765,0;2.0022,8.4435,0;-2.9799,5.5504,0;1.8019,4.3112,0;-1.2536,8.0578,0;1.8043,2.8,0;-2.5546,7.3009,0;-.8058,2.7955,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;3.8719,.2707,0;

Duplicates CHEMBL5187304_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187304_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187304_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187304_s0.sdf

Formula	C₁₉H₁₃ClF₃NO₄
MW	411.77
InChIKey	BCKAXXCFCZYNIQ-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.69
logP	4.5943
PSA	70.75
MR	101.223
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.45893
PM7_Total_Energy_ev	-5540.84524
PM7_Electronic_Energy_ev	-38884.89538
PM7_Dipole_Debye	7.01414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.723
PM7_LUMO_Energy_ev	-1.438
PM7_COSMO_Area_square_ang	363.3
PM7_COSMO_Volue_cubic_ang	414.44
PM7_Electron_Affinity_ev	1.438
PM7_Ionization_Energy_ev	8.723
PM7_Energy_Gap_ev	7.285
PM7_Global_Hardness_ev	3.6425
PM7_Global_Softness_ev	0.27453671928620454
PM7_Chemical_Potential_ev	-5.0805
PM7_Electronigativity_ev	5.0805
PM7_Back_Donation_Energy_ev	-0.910625
PM7_Electrophilicity_ev	3.5430995538778314
OPENEYE_Name	(3~{R})-1-[5-chloro-9-oxo-8-(trifluoromethyl)xanthen-3-yl]pyrrolidine-3-carboxylic acid
SMILES	c1cc(cc2c1c(=O)c3c(ccc(c3o2)Cl)C(F)(F)F)N4CCC(C4)C(=O)O
Canonical_SMILES	OC(=O)[C@@H]1CCN(C1)c1ccc2c(c1)oc1c(c2=O)c(ccc1Cl)C(F)(F)F
InChI	1/C19H13ClF3NO4/c20-13-4-3-12(19(21,22)23)15-16(25)11-2-1-10(7-14(11)28-17(13)15)24-6-5-9(8-24)18(26)27/h1-4,7,9H,5-6,8H2,(H,26,27)/f/h26H
InChI_3D	1S/C19H13ClF3NO4/c20-13-4-3-12(19(21,22)23)15-16(25)11-2-1-10(7-14(11)28-17(13)15)24-6-5-9(8-24)18(26)27/h1-4,7,9H,5-6,8H2,(H,26,27)/t9-/m1/s1
AuxInfo	1/1/N:3,1,2,4,15,16,5,17,18,9,6,8,12,10,7,13,11,14,19,28,25,26,27,20,21,22,24,23/E:(21,22,23)(26,27)/F:3,1,2,4,15,16,5,17,18,9,6,8,12,10,7,13,11,14,19,28,25,26,27,20,21,24,22,23/E:(21,22,23)/rA:41cCCCCCCCCCCCCCCCCCCCNOOOOFFFClHHHHHHHHHHHHH/rB:;d1;d2;;s1;;s2d7;s3d5;s5d6;s7;s4d11;s6s7;;;s15;;s14s15s17;s8;s9s16s17;d13;d14;s10s11;s14;s19;s19;s19;s12;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s24;/rC:1.37,4.0594,0;-1.2509,7.5578,0;1.3708,3.0492,0;-2.1206,7.0527,0;-.3731,3.0462,0;.4955,4.5552,0;-.3791,6.0568,0;-.3758,7.0624,0;.4993,2.5426,0;-.3761,4.0487,0;-1.2481,5.5506,0;-2.115,6.0523,0;.4937,5.5629,0;2.7127,-.3666,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.1375,7.9412,0;.5008,1.5426,0;1.357,6.0674,0;3.0202,-1.3182,0;-1.2443,4.5505,0;3.383,.3755,0;.6353,8.806,0;1.6397,7.0765,0;2.0022,8.4435,0;-2.9799,5.5504,0;1.8019,4.3112,0;-1.2536,8.0578,0;1.8043,2.8,0;-2.5546,7.3009,0;-.8058,2.7955,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;3.8719,.2707,0;
Duplicates	CHEMBL5187304_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187304_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187304_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187304_s0.sdf