CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193793 (2536338)

Formula C₂₃H₂₆FNO₄S

MW 431.52

InChIKey KMIWRSUGMHLKAW-JJFURXLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 4.5624

PSA 103.87

MR 113.743

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.5088

PM7_Total_Energy_ev -5186.86093

PM7_Electronic_Energy_ev -44524.06615

PM7_Dipole_Debye 3.80922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.248

PM7_LUMO_Energy_ev -0.775

PM7_COSMO_Area_square_ang 399.82

PM7_COSMO_Volue_cubic_ang 513.69

PM7_Electron_Affinity_ev 0.775

PM7_Ionization_Energy_ev 9.248

PM7_Energy_Gap_ev 8.473

PM7_Global_Hardness_ev 4.2365

PM7_Global_Softness_ev 0.2360439041661749

PM7_Chemical_Potential_ev -5.0115

PM7_Electronigativity_ev 5.0115

PM7_Back_Donation_Energy_ev -1.059125

PM7_Electrophilicity_ev 2.9641369349699045

OPENEYE_Name 4-[[[2-[(4-fluorophenyl)methyl]-5,7-dihydro-4~{H}-thieno[2,3-c]pyran-3-carbonyl]amino]methyl]cyclohexanecarboxylic acid

SMILES c1cc(ccc1Cc2c(c3c(s2)COCC3)C(=O)NCC4CCC(CC4)C(=O)O)F

Canonical_SMILES OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)c1c(Cc2ccc(cc2)F)sc2c1CCOC2

InChI 1/C23H26FNO4S/c24-17-7-3-14(4-8-17)11-19-21(18-9-10-29-13-20(18)30-19)22(26)25-12-15-1-5-16(6-2-15)23(27)28/h3-4,7-8,15-16H,1-2,5-6,9-13H2,(H,25,26)(H,27,28)/f/h25,27H

InChI_3D 1S/C23H26FNO4S/c24-17-7-3-14(4-8-17)11-19-21(18-9-10-29-13-20(18)30-19)22(26)25-12-15-1-5-16(6-2-15)23(27)28/h3-4,7-8,15-16H,1-2,5-6,9-13H2,(H,25,26)(H,27,28)/t15-,16-

AuxInfo 1/1/N:17,18,1,2,15,16,3,4,13,19,22,23,14,7,21,20,8,6,10,9,5,11,12,29,24,25,26,28,27,30/E:(1,2)(3,4)(5,6)(7,8)(27,28)/F:17,18,1,2,15,16,3,4,13,19,22,23,14,7,21,20,8,6,10,9,5,11,12,29,24,25,28,26,27,30/E:(1,2)(3,4)(5,6)(7,8)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d6;d5;s5;;s6;s9;;;s15;s16;s13;s12s15s16;s17s18;s7s10;s21;s11s23;d11;d12;s14s19;s12;s8;s9s10;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s23;s24;s28;/rC:5.7832,.364,0;5.7834,-1.371,0;6.7884,.3641,0;6.7886,-1.3709,0;2.6938,.311,0;1.736,0,0;5.2858,-.5035,0;7.2962,-.5034,0;1.736,-1.0071,0;3.2858,-.5036,0;3.0028,1.262,0;5.4364,7.3453,0;.868,.5079,0;.868,-1.5037,0;4.9265,4.6831,0;4.01,6.1563,0;4.073,4.1522,0;3.1565,5.6254,0;;4.8907,5.6825,0;3.1836,4.6206,0;4.2858,-.5035,0;2.6428,2.9563,0;2.3337,2.0052,0;3.981,1.4699,0;6.4152,7.5503,0;0,-1.0058,0;4.7695,8.0904,0;8.2962,-.5033,0;2.6938,-1.3184,0;5.5326,.7967,0;5.5327,-1.8036,0;7.0371,.7979,0;7.0373,-1.8046,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;5.4156,4.7871,0;5.1133,4.2193,0;3.6766,6.5289,0;4.3194,6.5491,0;4.4075,3.7806,0;3.7659,3.7576,0;2.6668,5.5243,0;2.971,6.0897,0;-.4922,-.0878,0;-.1728,.4692,0;5.3857,5.6124,0;2.6888,4.6921,0;4.2858,-1.0035,0;4.2858,-.0035,0;3.1183,2.8017,0;2.1673,3.1108,0;1.8447,1.9013,0;4.9254,8.5655,0;

Duplicates CHEMBL5193793

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193793.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193793.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193793.sdf

Formula	C₂₃H₂₆FNO₄S
MW	431.52
InChIKey	KMIWRSUGMHLKAW-JJFURXLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	4.5624
PSA	103.87
MR	113.743
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.5088
PM7_Total_Energy_ev	-5186.86093
PM7_Electronic_Energy_ev	-44524.06615
PM7_Dipole_Debye	3.80922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.248
PM7_LUMO_Energy_ev	-0.775
PM7_COSMO_Area_square_ang	399.82
PM7_COSMO_Volue_cubic_ang	513.69
PM7_Electron_Affinity_ev	0.775
PM7_Ionization_Energy_ev	9.248
PM7_Energy_Gap_ev	8.473
PM7_Global_Hardness_ev	4.2365
PM7_Global_Softness_ev	0.2360439041661749
PM7_Chemical_Potential_ev	-5.0115
PM7_Electronigativity_ev	5.0115
PM7_Back_Donation_Energy_ev	-1.059125
PM7_Electrophilicity_ev	2.9641369349699045
OPENEYE_Name	4-[[[2-[(4-fluorophenyl)methyl]-5,7-dihydro-4~{H}-thieno[2,3-c]pyran-3-carbonyl]amino]methyl]cyclohexanecarboxylic acid
SMILES	c1cc(ccc1Cc2c(c3c(s2)COCC3)C(=O)NCC4CCC(CC4)C(=O)O)F
Canonical_SMILES	OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)c1c(Cc2ccc(cc2)F)sc2c1CCOC2
InChI	1/C23H26FNO4S/c24-17-7-3-14(4-8-17)11-19-21(18-9-10-29-13-20(18)30-19)22(26)25-12-15-1-5-16(6-2-15)23(27)28/h3-4,7-8,15-16H,1-2,5-6,9-13H2,(H,25,26)(H,27,28)/f/h25,27H
InChI_3D	1S/C23H26FNO4S/c24-17-7-3-14(4-8-17)11-19-21(18-9-10-29-13-20(18)30-19)22(26)25-12-15-1-5-16(6-2-15)23(27)28/h3-4,7-8,15-16H,1-2,5-6,9-13H2,(H,25,26)(H,27,28)/t15-,16-
AuxInfo	1/1/N:17,18,1,2,15,16,3,4,13,19,22,23,14,7,21,20,8,6,10,9,5,11,12,29,24,25,26,28,27,30/E:(1,2)(3,4)(5,6)(7,8)(27,28)/F:17,18,1,2,15,16,3,4,13,19,22,23,14,7,21,20,8,6,10,9,5,11,12,29,24,25,28,26,27,30/E:(1,2)(3,4)(5,6)(7,8)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d6;d5;s5;;s6;s9;;;s15;s16;s13;s12s15s16;s17s18;s7s10;s21;s11s23;d11;d12;s14s19;s12;s8;s9s10;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s23;s24;s28;/rC:5.7832,.364,0;5.7834,-1.371,0;6.7884,.3641,0;6.7886,-1.3709,0;2.6938,.311,0;1.736,0,0;5.2858,-.5035,0;7.2962,-.5034,0;1.736,-1.0071,0;3.2858,-.5036,0;3.0028,1.262,0;5.4364,7.3453,0;.868,.5079,0;.868,-1.5037,0;4.9265,4.6831,0;4.01,6.1563,0;4.073,4.1522,0;3.1565,5.6254,0;;4.8907,5.6825,0;3.1836,4.6206,0;4.2858,-.5035,0;2.6428,2.9563,0;2.3337,2.0052,0;3.981,1.4699,0;6.4152,7.5503,0;0,-1.0058,0;4.7695,8.0904,0;8.2962,-.5033,0;2.6938,-1.3184,0;5.5326,.7967,0;5.5327,-1.8036,0;7.0371,.7979,0;7.0373,-1.8046,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;5.4156,4.7871,0;5.1133,4.2193,0;3.6766,6.5289,0;4.3194,6.5491,0;4.4075,3.7806,0;3.7659,3.7576,0;2.6668,5.5243,0;2.971,6.0897,0;-.4922,-.0878,0;-.1728,.4692,0;5.3857,5.6124,0;2.6888,4.6921,0;4.2858,-1.0035,0;4.2858,-.0035,0;3.1183,2.8017,0;2.1673,3.1108,0;1.8447,1.9013,0;4.9254,8.5655,0;
Duplicates	CHEMBL5193793
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193793.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193793.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193793.sdf