CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12852 (10616)

Formula C₂₁H₂₁ClF₂O₄S

MW 442.91

InChIKey XCGJIFAKUZNNOR-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.94

logP 6.4232

PSA 79.82

MR 106.946

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.49931

PM7_Total_Energy_ev -5419.21298

PM7_Electronic_Energy_ev -43923.53504

PM7_Dipole_Debye 5.18325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.923

PM7_LUMO_Energy_ev -0.931

PM7_COSMO_Area_square_ang 388.47

PM7_COSMO_Volue_cubic_ang 483.25

PM7_Electron_Affinity_ev 0.931

PM7_Ionization_Energy_ev 9.923

PM7_Energy_Gap_ev 8.992

PM7_Global_Hardness_ev 4.496

PM7_Global_Softness_ev 0.22241992882562278

PM7_Chemical_Potential_ev -5.427

PM7_Electronigativity_ev 5.427

PM7_Back_Donation_Energy_ev -1.124

PM7_Electrophilicity_ev 3.275392459964413

OPENEYE_Name 3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid

SMILES c1cc(c(cc1F)C2(CCC(CC2)CCC(=O)O)S(=O)(=O)c3ccc(cc3)Cl)F

Canonical_SMILES OC(=O)CC[C@@H]1CC[C@](CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(cc1)Cl

InChI 1/C21H21ClF2O4S/c22-15-2-5-17(6-3-15)29(27,28)21(18-13-16(23)4-7-19(18)24)11-9-14(10-12-21)1-8-20(25)26/h2-7,13-14H,1,8-12H2,(H,25,26)/f/h25H

InChI_3D 1S/C21H21ClF2O4S/c22-15-2-5-17(6-3-15)29(27,28)21(18-13-16(23)4-7-19(18)24)11-9-14(10-12-21)1-8-20(25)26/h2-7,13-14H,1,8-12H2,(H,25,26)/t14-,21+

AuxInfo 1/1/N:21,5,6,1,3,4,2,20,14,15,16,17,7,18,12,9,11,8,10,13,19,29,26,27,22,25,23,24,28/E:(2,3)(5,6)(9,10)(11,12)(25,26)(27,28)/F:21,5,6,1,3,4,2,20,14,15,16,17,7,18,12,9,11,8,10,13,19,29,26,27,25,22,23,24,28/E:(2,3)(5,6)(9,10)(11,12)(27,28)/CRV:29.6/rA:50nCCCCCCCCCCCCCCCCCCCCCOOOOFFSClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s7;s1d7;s2d8;s3d4;s5d6;;;;s14;s15;s14s15;s8s16s17;s13;s18s20;d13;;;s13;s9;s10;s11s19d23d24;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;s21;s21;s25;/rC:-.8675,.4975,0;-.8675,1.5027,0;2.6844,-.9748,0;4.3142,-.3798,0;3.0292,-1.9191,0;4.6589,-1.3241,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;3.3287,-.21,0;4.0182,-2.0985,0;6.3227,6.1367,0;2.0896,4.0919,0;3.7194,3.4969,0;1.7448,3.1476,0;3.3746,2.5526,0;3.0751,4.2617,0;2.3856,2.3732,0;5.4567,5.6367,0;4.5906,5.1367,0;6.3227,7.1367,0;3.9251,1.0723,0;2.0464,.3864,0;7.1887,5.6366,0;0,-1,0;0,3.0104,0;2.9858,.7294,0;4.3611,-3.0378,0;-1.3001,.2469,0;-1.3012,1.7514,0;2.1921,-.8878,0;4.6347,.004,0;2.707,-2.3015,0;5.1517,-1.409,0;1.3001,.2469,0;2.091,4.5919,0;1.5973,4.1797,0;4.1524,3.2469,0;4.0404,3.8802,0;1.3126,3.3989,0;1.4216,2.7662,0;3.3761,2.0526,0;3.8671,2.4663,0;2.905,4.7319,0;5.2067,6.0697,0;5.7067,5.2037,0;4.8406,4.7037,0;4.3406,5.5697,0;7.6217,5.8866,0;

Duplicates DB12852

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12852.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12852.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12852.sdf

Formula	C₂₁H₂₁ClF₂O₄S
MW	442.91
InChIKey	XCGJIFAKUZNNOR-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.94
logP	6.4232
PSA	79.82
MR	106.946
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.49931
PM7_Total_Energy_ev	-5419.21298
PM7_Electronic_Energy_ev	-43923.53504
PM7_Dipole_Debye	5.18325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.923
PM7_LUMO_Energy_ev	-0.931
PM7_COSMO_Area_square_ang	388.47
PM7_COSMO_Volue_cubic_ang	483.25
PM7_Electron_Affinity_ev	0.931
PM7_Ionization_Energy_ev	9.923
PM7_Energy_Gap_ev	8.992
PM7_Global_Hardness_ev	4.496
PM7_Global_Softness_ev	0.22241992882562278
PM7_Chemical_Potential_ev	-5.427
PM7_Electronigativity_ev	5.427
PM7_Back_Donation_Energy_ev	-1.124
PM7_Electrophilicity_ev	3.275392459964413
OPENEYE_Name	3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoic acid
SMILES	c1cc(c(cc1F)C2(CCC(CC2)CCC(=O)O)S(=O)(=O)c3ccc(cc3)Cl)F
Canonical_SMILES	OC(=O)CC[C@@H]1CC[C@](CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(cc1)Cl
InChI	1/C21H21ClF2O4S/c22-15-2-5-17(6-3-15)29(27,28)21(18-13-16(23)4-7-19(18)24)11-9-14(10-12-21)1-8-20(25)26/h2-7,13-14H,1,8-12H2,(H,25,26)/f/h25H
InChI_3D	1S/C21H21ClF2O4S/c22-15-2-5-17(6-3-15)29(27,28)21(18-13-16(23)4-7-19(18)24)11-9-14(10-12-21)1-8-20(25)26/h2-7,13-14H,1,8-12H2,(H,25,26)/t14-,21+
AuxInfo	1/1/N:21,5,6,1,3,4,2,20,14,15,16,17,7,18,12,9,11,8,10,13,19,29,26,27,22,25,23,24,28/E:(2,3)(5,6)(9,10)(11,12)(25,26)(27,28)/F:21,5,6,1,3,4,2,20,14,15,16,17,7,18,12,9,11,8,10,13,19,29,26,27,25,22,23,24,28/E:(2,3)(5,6)(9,10)(11,12)(27,28)/CRV:29.6/rA:50nCCCCCCCCCCCCCCCCCCCCCOOOOFFSClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s7;s1d7;s2d8;s3d4;s5d6;;;;s14;s15;s14s15;s8s16s17;s13;s18s20;d13;;;s13;s9;s10;s11s19d23d24;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;s21;s21;s25;/rC:-.8675,.4975,0;-.8675,1.5027,0;2.6844,-.9748,0;4.3142,-.3798,0;3.0292,-1.9191,0;4.6589,-1.3241,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;3.3287,-.21,0;4.0182,-2.0985,0;6.3227,6.1367,0;2.0896,4.0919,0;3.7194,3.4969,0;1.7448,3.1476,0;3.3746,2.5526,0;3.0751,4.2617,0;2.3856,2.3732,0;5.4567,5.6367,0;4.5906,5.1367,0;6.3227,7.1367,0;3.9251,1.0723,0;2.0464,.3864,0;7.1887,5.6366,0;0,-1,0;0,3.0104,0;2.9858,.7294,0;4.3611,-3.0378,0;-1.3001,.2469,0;-1.3012,1.7514,0;2.1921,-.8878,0;4.6347,.004,0;2.707,-2.3015,0;5.1517,-1.409,0;1.3001,.2469,0;2.091,4.5919,0;1.5973,4.1797,0;4.1524,3.2469,0;4.0404,3.8802,0;1.3126,3.3989,0;1.4216,2.7662,0;3.3761,2.0526,0;3.8671,2.4663,0;2.905,4.7319,0;5.2067,6.0697,0;5.7067,5.2037,0;4.8406,4.7037,0;4.3406,5.5697,0;7.6217,5.8866,0;
Duplicates	DB12852
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12852.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12852.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12852.sdf