CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192632_s0 (2535041)

Formula C₂₃H₁₇ClF₃NO₃S₂

MW 511.96

InChIKey VVVJAHAHCKUGOY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 5.98

logP 7.2011

PSA 112.1

MR 123.708

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.01785

PM7_Total_Energy_ev -6143.18839

PM7_Electronic_Energy_ev -52205.54348

PM7_Dipole_Debye 7.91156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.244

PM7_LUMO_Energy_ev -0.666

PM7_COSMO_Area_square_ang 411.04

PM7_COSMO_Volue_cubic_ang 551.56

PM7_Electron_Affinity_ev 0.666

PM7_Ionization_Energy_ev 8.244

PM7_Energy_Gap_ev 7.578

PM7_Global_Hardness_ev 3.789

PM7_Global_Softness_ev 0.26392187912377935

PM7_Chemical_Potential_ev -4.455

PM7_Electronigativity_ev 4.455

PM7_Back_Donation_Energy_ev -0.94725

PM7_Electrophilicity_ev 2.6190320665083133

OPENEYE_Name (2~{R})-5-(2-chlorophenyl)sulfanyl-4-hydroxy-2-(3-thienyl)-2-[3-(2,2,2-trifluoroethylamino)phenyl]-3~{H}-pyran-6-one

SMILES c1ccc(c(c1)SC2=C(CC(OC2=O)(c3cccc(c3)NCC(F)(F)F)c4ccsc4)O)Cl

Canonical_SMILES OC1=C(Sc2ccccc2Cl)C(=O)O[C@@](C1)(c1ccsc1)c1cccc(c1)NCC(F)(F)F

InChI 1/C23H17ClF3NO3S2/c24-17-6-1-2-7-19(17)33-20-18(29)11-22(31-21(20)30,15-8-9-32-12-15)14-4-3-5-16(10-14)28-13-23(25,26)27/h1-10,12,28-29H,11,13H2

InChI_3D 1S/C23H17ClF3NO3S2/c24-17-6-1-2-7-19(17)33-20-18(29)11-22(31-21(20)30,15-8-9-32-12-15)14-4-3-5-16(10-14)28-13-23(25,26)27/h1-10,12,28-29H,11,13H2/t22-/m1/s1

AuxInfo 1/0/N:2,1,3,4,5,7,6,8,10,9,20,11,22,12,13,14,16,18,15,17,19,21,23,33,28,29,30,24,27,25,26,31,32/E:(25,26,27)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCNOOOFFFSSClHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;s1;s2;;;d8;;s4d9;s8d11;d5s9;d6;d7s15;;d17;s17;s18;s12s13s20;;s22;s14s22;d19;s19s21;s18;s23;s23;s23;s10s11;s15s17;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s22;s22;s24;s27;/rC:-5.6337,.4854,0;-5.641,1.4854,0;1.1755,4.8542,0;.8338,3.9143,0;2.1658,5.0263,0;-4.7669,-.0133,0;-4.7727,1.9918,0;3.3113,1.8906,0;2.4629,3.3169,0;4.1926,1.4182,0;3.0265,.2938,0;1.4725,3.1448,0;2.5903,1.1954,0;2.8145,4.2585,0;-3.8986,.4931,0;-3.8971,1.4982,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;4.1441,5.3685,0;4.4885,6.3074,0;3.7998,4.4297,0;-1.735,2.0001,0;0,2.0104,0;0,-1,0;3.5496,6.6517,0;5.4273,5.963,0;4.8328,7.2462,0;4.0215,.4325,0;-2.3818,-.3797,0;-3.0333,2.0021,0;-6.0656,.2335,0;-6.0755,1.7329,0;.8545,5.2375,0;.3412,3.8287,0;2.3366,5.4962,0;-4.7654,-.5133,0;-4.7764,2.4918,0;3.2427,2.3859,0;2.7822,2.9321,0;4.642,1.6372,0;2.7908,-.1471,0;1.36,.5838,0;1.0376,.0273,0;4.6136,5.1964,0;3.6747,5.5407,0;4.1202,4.0459,0;.433,-1.25,0;

Duplicates CHEMBL5192632_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192632_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192632_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192632_s0.sdf

Formula	C₂₃H₁₇ClF₃NO₃S₂
MW	511.96
InChIKey	VVVJAHAHCKUGOY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	5.98
logP	7.2011
PSA	112.1
MR	123.708
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.01785
PM7_Total_Energy_ev	-6143.18839
PM7_Electronic_Energy_ev	-52205.54348
PM7_Dipole_Debye	7.91156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.244
PM7_LUMO_Energy_ev	-0.666
PM7_COSMO_Area_square_ang	411.04
PM7_COSMO_Volue_cubic_ang	551.56
PM7_Electron_Affinity_ev	0.666
PM7_Ionization_Energy_ev	8.244
PM7_Energy_Gap_ev	7.578
PM7_Global_Hardness_ev	3.789
PM7_Global_Softness_ev	0.26392187912377935
PM7_Chemical_Potential_ev	-4.455
PM7_Electronigativity_ev	4.455
PM7_Back_Donation_Energy_ev	-0.94725
PM7_Electrophilicity_ev	2.6190320665083133
OPENEYE_Name	(2~{R})-5-(2-chlorophenyl)sulfanyl-4-hydroxy-2-(3-thienyl)-2-[3-(2,2,2-trifluoroethylamino)phenyl]-3~{H}-pyran-6-one
SMILES	c1ccc(c(c1)SC2=C(CC(OC2=O)(c3cccc(c3)NCC(F)(F)F)c4ccsc4)O)Cl
Canonical_SMILES	OC1=C(Sc2ccccc2Cl)C(=O)O[C@@](C1)(c1ccsc1)c1cccc(c1)NCC(F)(F)F
InChI	1/C23H17ClF3NO3S2/c24-17-6-1-2-7-19(17)33-20-18(29)11-22(31-21(20)30,15-8-9-32-12-15)14-4-3-5-16(10-14)28-13-23(25,26)27/h1-10,12,28-29H,11,13H2
InChI_3D	1S/C23H17ClF3NO3S2/c24-17-6-1-2-7-19(17)33-20-18(29)11-22(31-21(20)30,15-8-9-32-12-15)14-4-3-5-16(10-14)28-13-23(25,26)27/h1-10,12,28-29H,11,13H2/t22-/m1/s1
AuxInfo	1/0/N:2,1,3,4,5,7,6,8,10,9,20,11,22,12,13,14,16,18,15,17,19,21,23,33,28,29,30,24,27,25,26,31,32/E:(25,26,27)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCNOOOFFFSSClHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;s1;s2;;;d8;;s4d9;s8d11;d5s9;d6;d7s15;;d17;s17;s18;s12s13s20;;s22;s14s22;d19;s19s21;s18;s23;s23;s23;s10s11;s15s17;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s22;s22;s24;s27;/rC:-5.6337,.4854,0;-5.641,1.4854,0;1.1755,4.8542,0;.8338,3.9143,0;2.1658,5.0263,0;-4.7669,-.0133,0;-4.7727,1.9918,0;3.3113,1.8906,0;2.4629,3.3169,0;4.1926,1.4182,0;3.0265,.2938,0;1.4725,3.1448,0;2.5903,1.1954,0;2.8145,4.2585,0;-3.8986,.4931,0;-3.8971,1.4982,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;4.1441,5.3685,0;4.4885,6.3074,0;3.7998,4.4297,0;-1.735,2.0001,0;0,2.0104,0;0,-1,0;3.5496,6.6517,0;5.4273,5.963,0;4.8328,7.2462,0;4.0215,.4325,0;-2.3818,-.3797,0;-3.0333,2.0021,0;-6.0656,.2335,0;-6.0755,1.7329,0;.8545,5.2375,0;.3412,3.8287,0;2.3366,5.4962,0;-4.7654,-.5133,0;-4.7764,2.4918,0;3.2427,2.3859,0;2.7822,2.9321,0;4.642,1.6372,0;2.7908,-.1471,0;1.36,.5838,0;1.0376,.0273,0;4.6136,5.1964,0;3.6747,5.5407,0;4.1202,4.0459,0;.433,-1.25,0;
Duplicates	CHEMBL5192632_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192632_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192632_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192632_s0.sdf