CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197905 (2540812)

Formula C₂₃H₂₈F₃NO₆S

MW 503.54

InChIKey FVKKJBDPZFYNNX-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 7

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 7.02

logP 6.1313

PSA 100.55

MR 118.676

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -325.09722

PM7_Total_Energy_ev -6733.20671

PM7_Electronic_Energy_ev -57990.17176

PM7_Dipole_Debye 6.43996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.975

PM7_LUMO_Energy_ev -1.028

PM7_COSMO_Area_square_ang 448.22

PM7_COSMO_Volue_cubic_ang 546.62

PM7_Electron_Affinity_ev 1.028

PM7_Ionization_Energy_ev 8.975

PM7_Energy_Gap_ev 7.947

PM7_Global_Hardness_ev 3.9735

PM7_Global_Softness_ev 0.25166729583490627

PM7_Chemical_Potential_ev -5.0015

PM7_Electronigativity_ev 5.0015

PM7_Back_Donation_Energy_ev -0.993375

PM7_Electrophilicity_ev 3.1477289857807977

OPENEYE_Name ~{S}-[[(1~{R},4~{S},5~{R},8~{S},9~{R},10~{R},12~{S},13~{R})-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-yl]] ~{N}-[4-(trifluoromethoxy)phenyl]carbamothioate

SMILES c1cc(ccc1NC(=O)SC2C(C3CCC(C4C35C(O2)OC(CC4)(OO5)C)C)C)OC(F)(F)F

Canonical_SMILES O=C(Nc1ccc(cc1)OC(F)(F)F)S[C@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3

InChI 1/C23H28F3NO6S/c1-12-4-9-17-13(2)18(29-19-22(17)16(12)10-11-21(3,31-19)32-33-22)34-20(28)27-14-5-7-15(8-6-14)30-23(24,25)26/h5-8,12-13,16-19H,4,9-11H2,1-3H3,(H,27,28)/f/h27H

InChI_3D 1S/C23H28F3NO6S/c1-12-4-9-17-13(2)18(29-19-22(17)16(12)10-11-21(3,31-19)32-33-22)34-20(28)27-14-5-7-15(8-6-14)30-23(24,25)26/h5-8,12-13,16-19H,4,9-11H2,1-3H3,(H,27,28)/t12-,13-,16+,17+,18-,19-,21-,22-/m1/s1

AuxInfo 1/1/N:20,21,22,10,1,2,3,4,8,9,11,14,15,5,6,13,12,17,16,7,19,18,23,31,32,33,24,25,26,30,27,29,28,34/E:(5,6)(7,8)(24,25,26)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s8;s9;s8;s9;s10s13;s12;;s15;s12s13s16;s11;s14;s15;s19;;s5s7;d7;s16s17;s16s19;s18;s19s28;s6s23;s23;s23;s23;s7s17;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-1.5,0;-4.6932,-4.662,0;-2.8862,-7.0474,0;-5.0352,-5.6017,0;-1.894,-7.1717,0;-3.7084,-4.4883,0;-3.4076,-6.1941,0;-4.3924,-6.3677,0;-3.3664,-3.5486,0;-2.1177,-4.9359,0;-2.3816,-3.375,0;-3.0656,-5.2544,0;-1.1781,-6.4735,0;-5.908,-7.2427,0;-3.3664,-1.7986,0;-.6207,-8.1323,0;-.866,4.2604,0;0,-1,0;-1.7321,-1,0;-1.9195,-3.9557,0;-1.2777,-5.4784,0;-3.7084,-4.4883,0;-4.7081,-4.5133,0;0,3.7604,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;-.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.1856,-4.5752,0;-4.6932,-4.162,0;-2.8364,-7.5449,0;-3.3602,-7.2066,0;-5.3566,-5.9847,0;-5.4682,-5.3517,0;-1.4739,-7.443,0;-2.065,-7.6416,0;-3.216,-4.4015,0;-2.9101,-6.1443,0;-4.2214,-6.8376,0;-3.8588,-3.4618,0;-2.1799,-5.432,0;-2.5526,-2.9052,0;-5.658,-7.6757,0;-6.158,-6.8097,0;-6.341,-7.4927,0;-3.8664,-1.7986,0;-2.8664,-1.7986,0;-3.3664,-1.2986,0;-1.0947,-8.2916,0;-.1468,-7.9731,0;-.4615,-8.6063,0;.433,-1.25,0;

Duplicates CHEMBL5197905

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197905.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197905.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197905.sdf

Formula	C₂₃H₂₈F₃NO₆S
MW	503.54
InChIKey	FVKKJBDPZFYNNX-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	7
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	7.02
logP	6.1313
PSA	100.55
MR	118.676
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-325.09722
PM7_Total_Energy_ev	-6733.20671
PM7_Electronic_Energy_ev	-57990.17176
PM7_Dipole_Debye	6.43996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.975
PM7_LUMO_Energy_ev	-1.028
PM7_COSMO_Area_square_ang	448.22
PM7_COSMO_Volue_cubic_ang	546.62
PM7_Electron_Affinity_ev	1.028
PM7_Ionization_Energy_ev	8.975
PM7_Energy_Gap_ev	7.947
PM7_Global_Hardness_ev	3.9735
PM7_Global_Softness_ev	0.25166729583490627
PM7_Chemical_Potential_ev	-5.0015
PM7_Electronigativity_ev	5.0015
PM7_Back_Donation_Energy_ev	-0.993375
PM7_Electrophilicity_ev	3.1477289857807977
OPENEYE_Name	~{S}-[[(1~{R},4~{S},5~{R},8~{S},9~{R},10~{R},12~{S},13~{R})-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-yl]] ~{N}-[4-(trifluoromethoxy)phenyl]carbamothioate
SMILES	c1cc(ccc1NC(=O)SC2C(C3CCC(C4C35C(O2)OC(CC4)(OO5)C)C)C)OC(F)(F)F
Canonical_SMILES	O=C(Nc1ccc(cc1)OC(F)(F)F)S[C@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3
InChI	1/C23H28F3NO6S/c1-12-4-9-17-13(2)18(29-19-22(17)16(12)10-11-21(3,31-19)32-33-22)34-20(28)27-14-5-7-15(8-6-14)30-23(24,25)26/h5-8,12-13,16-19H,4,9-11H2,1-3H3,(H,27,28)/f/h27H
InChI_3D	1S/C23H28F3NO6S/c1-12-4-9-17-13(2)18(29-19-22(17)16(12)10-11-21(3,31-19)32-33-22)34-20(28)27-14-5-7-15(8-6-14)30-23(24,25)26/h5-8,12-13,16-19H,4,9-11H2,1-3H3,(H,27,28)/t12-,13-,16+,17+,18-,19-,21-,22-/m1/s1
AuxInfo	1/1/N:20,21,22,10,1,2,3,4,8,9,11,14,15,5,6,13,12,17,16,7,19,18,23,31,32,33,24,25,26,30,27,29,28,34/E:(5,6)(7,8)(24,25,26)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s8;s9;s8;s9;s10s13;s12;;s15;s12s13s16;s11;s14;s15;s19;;s5s7;d7;s16s17;s16s19;s18;s19s28;s6s23;s23;s23;s23;s7s17;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-1.5,0;-4.6932,-4.662,0;-2.8862,-7.0474,0;-5.0352,-5.6017,0;-1.894,-7.1717,0;-3.7084,-4.4883,0;-3.4076,-6.1941,0;-4.3924,-6.3677,0;-3.3664,-3.5486,0;-2.1177,-4.9359,0;-2.3816,-3.375,0;-3.0656,-5.2544,0;-1.1781,-6.4735,0;-5.908,-7.2427,0;-3.3664,-1.7986,0;-.6207,-8.1323,0;-.866,4.2604,0;0,-1,0;-1.7321,-1,0;-1.9195,-3.9557,0;-1.2777,-5.4784,0;-3.7084,-4.4883,0;-4.7081,-4.5133,0;0,3.7604,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;-.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.1856,-4.5752,0;-4.6932,-4.162,0;-2.8364,-7.5449,0;-3.3602,-7.2066,0;-5.3566,-5.9847,0;-5.4682,-5.3517,0;-1.4739,-7.443,0;-2.065,-7.6416,0;-3.216,-4.4015,0;-2.9101,-6.1443,0;-4.2214,-6.8376,0;-3.8588,-3.4618,0;-2.1799,-5.432,0;-2.5526,-2.9052,0;-5.658,-7.6757,0;-6.158,-6.8097,0;-6.341,-7.4927,0;-3.8664,-1.7986,0;-2.8664,-1.7986,0;-3.3664,-1.2986,0;-1.0947,-8.2916,0;-.1468,-7.9731,0;-.4615,-8.6063,0;.433,-1.25,0;
Duplicates	CHEMBL5197905
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197905.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197905.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197905.sdf