CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188588 (102896)

Formula C₁₈H₁₄F₅NO₃S

MW 419.37

InChIKey AVRWEULSKHQETA-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.09

logP 4.8244

PSA 83.64

MR 91.8417

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -294.1338

PM7_Total_Energy_ev -5976.39992

PM7_Electronic_Energy_ev -41391.12115

PM7_Dipole_Debye 1.12598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.783

PM7_LUMO_Energy_ev -1.965

PM7_COSMO_Area_square_ang 362.71

PM7_COSMO_Volue_cubic_ang 421.01

PM7_Electron_Affinity_ev 1.965

PM7_Ionization_Energy_ev 8.783

PM7_Energy_Gap_ev 6.818

PM7_Global_Hardness_ev 3.409

PM7_Global_Softness_ev 0.2933411557641537

PM7_Chemical_Potential_ev -5.374

PM7_Electronigativity_ev 5.374

PM7_Back_Donation_Energy_ev -0.85225

PM7_Electrophilicity_ev 4.235828102082722

OPENEYE_Name methyl 2-[(2,3,4,5,6-pentafluorobenzoyl)amino]-5,6,7,8-tetrahydro-4~{H}-cyclohepta[b]thiophene-3-carboxylate

SMILES c1(c2c(sc1NC(=O)c3c(c(c(c(c3F)F)F)F)F)CCCCC2)C(=O)OC

Canonical_SMILES COC(=O)c1c(sc2c1CCCCC2)NC(=O)c1c(F)c(F)c(c(c1F)F)F

InChI 1/C18H14F5NO3S/c1-27-18(26)9-7-5-3-2-4-6-8(7)28-17(9)24-16(25)10-11(19)13(21)15(23)14(22)12(10)20/h2-6H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C18H14F5NO3S/c1-27-18(26)9-7-5-3-2-4-6-8(7)28-17(9)24-16(25)10-11(19)13(21)15(23)14(22)12(10)20/h2-6H2,1H3,(H,24,25)

AuxInfo 1/1/N:18,17,15,16,13,14,3,9,1,2,4,5,6,7,8,11,10,12,23,24,25,26,27,19,20,21,22,28/E:(11,12)(13,14)(19,20)(21,22)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNOOOFFFFFSHHHHHHHHHHHHHH/rB:;s1;d2;s2;s4;d5;d6s7;d3;d1;s2;s1;s3;s9;s13;s14;s15s16;;s10s11;d11;d12;s12s18;s4;s5;s6;s7;s8;s9s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;/rC:3.1582,.8139,0;6.2385,-.8777,0;2.2003,.5077,0;6.7316,-1.7476,0;6.7403,-.0127,0;7.7368,-1.7527,0;7.7455,-.0177,0;8.2488,-.8877,0;2.1989,-.4923,0;3.7428,.0008,0;5.2385,-.8727,0;3.7071,2.4756,0;1.4123,1.1345,0;1.4131,-1.1217,0;.4318,.9084,0;.434,-.9043,0;;4.9999,3.6283,0;4.7428,-.0042,0;4.7342,-1.7362,0;3.0416,3.222,0;4.6862,2.6787,0;6.2261,-2.6104,0;6.2433,.8551,0;8.2299,-2.6226,0;8.2472,.8473,0;9.2488,-.8927,0;3.15,-.8066,0;1.1945,1.5846,0;1.8027,1.4469,0;1.8051,-1.4321,0;1.1983,-1.5732,0;-.0561,1.0176,0;.4302,1.4084,0;.4357,-1.4043,0;-.0533,-1.0161,0;-.3907,-.3121,0;-.3918,.3106,0;5.4746,3.4715,0;4.5251,3.7851,0;5.1567,4.1031,0;4.9949,.4276,0;

Duplicates ChEBI188588

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188588.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188588.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188588.sdf

Formula	C₁₈H₁₄F₅NO₃S
MW	419.37
InChIKey	AVRWEULSKHQETA-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.09
logP	4.8244
PSA	83.64
MR	91.8417
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-294.1338
PM7_Total_Energy_ev	-5976.39992
PM7_Electronic_Energy_ev	-41391.12115
PM7_Dipole_Debye	1.12598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.783
PM7_LUMO_Energy_ev	-1.965
PM7_COSMO_Area_square_ang	362.71
PM7_COSMO_Volue_cubic_ang	421.01
PM7_Electron_Affinity_ev	1.965
PM7_Ionization_Energy_ev	8.783
PM7_Energy_Gap_ev	6.818
PM7_Global_Hardness_ev	3.409
PM7_Global_Softness_ev	0.2933411557641537
PM7_Chemical_Potential_ev	-5.374
PM7_Electronigativity_ev	5.374
PM7_Back_Donation_Energy_ev	-0.85225
PM7_Electrophilicity_ev	4.235828102082722
OPENEYE_Name	methyl 2-[(2,3,4,5,6-pentafluorobenzoyl)amino]-5,6,7,8-tetrahydro-4~{H}-cyclohepta[b]thiophene-3-carboxylate
SMILES	c1(c2c(sc1NC(=O)c3c(c(c(c(c3F)F)F)F)F)CCCCC2)C(=O)OC
Canonical_SMILES	COC(=O)c1c(sc2c1CCCCC2)NC(=O)c1c(F)c(F)c(c(c1F)F)F
InChI	1/C18H14F5NO3S/c1-27-18(26)9-7-5-3-2-4-6-8(7)28-17(9)24-16(25)10-11(19)13(21)15(23)14(22)12(10)20/h2-6H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C18H14F5NO3S/c1-27-18(26)9-7-5-3-2-4-6-8(7)28-17(9)24-16(25)10-11(19)13(21)15(23)14(22)12(10)20/h2-6H2,1H3,(H,24,25)
AuxInfo	1/1/N:18,17,15,16,13,14,3,9,1,2,4,5,6,7,8,11,10,12,23,24,25,26,27,19,20,21,22,28/E:(11,12)(13,14)(19,20)(21,22)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNOOOFFFFFSHHHHHHHHHHHHHH/rB:;s1;d2;s2;s4;d5;d6s7;d3;d1;s2;s1;s3;s9;s13;s14;s15s16;;s10s11;d11;d12;s12s18;s4;s5;s6;s7;s8;s9s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;/rC:3.1582,.8139,0;6.2385,-.8777,0;2.2003,.5077,0;6.7316,-1.7476,0;6.7403,-.0127,0;7.7368,-1.7527,0;7.7455,-.0177,0;8.2488,-.8877,0;2.1989,-.4923,0;3.7428,.0008,0;5.2385,-.8727,0;3.7071,2.4756,0;1.4123,1.1345,0;1.4131,-1.1217,0;.4318,.9084,0;.434,-.9043,0;;4.9999,3.6283,0;4.7428,-.0042,0;4.7342,-1.7362,0;3.0416,3.222,0;4.6862,2.6787,0;6.2261,-2.6104,0;6.2433,.8551,0;8.2299,-2.6226,0;8.2472,.8473,0;9.2488,-.8927,0;3.15,-.8066,0;1.1945,1.5846,0;1.8027,1.4469,0;1.8051,-1.4321,0;1.1983,-1.5732,0;-.0561,1.0176,0;.4302,1.4084,0;.4357,-1.4043,0;-.0533,-1.0161,0;-.3907,-.3121,0;-.3918,.3106,0;5.4746,3.4715,0;4.5251,3.7851,0;5.1567,4.1031,0;4.9949,.4276,0;
Duplicates	ChEBI188588
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188588.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188588.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188588.sdf