CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188765 (103058)

Formula C₂₃H₁₉ClO₃S

MW 410.91

InChIKey JXAGDPXECXQWBC-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.31

logP 6.0729

PSA 79.67

MR 114.517

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.22796

PM7_Total_Energy_ev -4411.00359

PM7_Electronic_Energy_ev -32930.90356

PM7_Dipole_Debye 2.06037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.656

PM7_LUMO_Energy_ev -1.145

PM7_COSMO_Area_square_ang 425.49

PM7_COSMO_Volue_cubic_ang 479.13

PM7_Electron_Affinity_ev 1.145

PM7_Ionization_Energy_ev 8.656

PM7_Energy_Gap_ev 7.511

PM7_Global_Hardness_ev 3.7555

PM7_Global_Softness_ev 0.26627612834509384

PM7_Chemical_Potential_ev -4.9005

PM7_Electronigativity_ev 4.9005

PM7_Back_Donation_Energy_ev -0.938875

PM7_Electrophilicity_ev 3.1972973305818133

OPENEYE_Name (2~{S})-4-[4-(4-chlorophenyl)phenyl]-4-oxo-2-(phenylsulfanylmethyl)butanoic acid

SMILES c1ccc(cc1)SCC(C(=O)O)CC(=O)c2ccc(cc2)c3ccc(cc3)Cl

Canonical_SMILES OC(=O)[C@H](CC(=O)c1ccc(cc1)c1ccc(cc1)Cl)CSc1ccccc1

InChI 1/C23H19ClO3S/c24-20-12-10-17(11-13-20)16-6-8-18(9-7-16)22(25)14-19(23(26)27)15-28-21-4-2-1-3-5-21/h1-13,19H,14-15H2,(H,26,27)/f/h26H

InChI_3D 1S/C23H19ClO3S/c24-20-12-10-17(11-13-20)16-6-8-18(9-7-16)22(25)14-19(23(26)27)15-28-21-4-2-1-3-5-21/h1-13,19H,14-15H2,(H,26,27)/t19-/m1/s1

AuxInfo 1/1/N:1,2,3,10,11,4,5,8,9,6,7,12,13,21,22,14,15,16,23,18,17,19,20,28,24,25,26,27/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(26,27)/F:1,2,3,10,11,4,5,8,9,6,7,12,13,21,22,14,15,16,23,18,17,19,20,28,24,26,25,27/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:47cCCCCCCCCCCCCCCCCCCCCCCCOOOSClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s5;s2;d3;d6;s7;s4d5;s6d7s14;s8d9;d10s11;s12d13;s16;;s19;;s20s21s22;d19;d20;s20;s17s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-5.2066,3.0027,0;-6.0741,4.5052,0;-7.8018,3.5077,0;-6.9343,2.0052,0;-4.3361,3.5053,0;-5.2036,5.0078,0;-.8675,1.5027,0;.8675,1.5027,0;-8.6723,3.0051,0;-7.8048,1.5026,0;-6.0712,3.5052,0;-6.9372,3.0052,0;-4.3301,4.5104,0;0,2.0104,0;-8.6783,2,0;-3.4641,5.0104,0;-1.2321,4.8764,0;-2.5981,4.5104,0;-.866,3.5104,0;-1.7321,4.0104,0;-3.4641,6.0104,0;-.2321,4.8764,0;-1.7321,5.7425,0;0,3.0104,0;-9.5443,1.5,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-5.2073,2.5027,0;-6.5075,4.7546,0;-7.8011,4.0077,0;-6.5009,1.7558,0;-3.9038,3.254,0;-5.205,5.5078,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.1046,3.2564,0;-7.8034,1.0026,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-1.4821,6.1755,0;

Duplicates ChEBI188765

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188765.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188765.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188765.sdf

Formula	C₂₃H₁₉ClO₃S
MW	410.91
InChIKey	JXAGDPXECXQWBC-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.31
logP	6.0729
PSA	79.67
MR	114.517
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.22796
PM7_Total_Energy_ev	-4411.00359
PM7_Electronic_Energy_ev	-32930.90356
PM7_Dipole_Debye	2.06037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.656
PM7_LUMO_Energy_ev	-1.145
PM7_COSMO_Area_square_ang	425.49
PM7_COSMO_Volue_cubic_ang	479.13
PM7_Electron_Affinity_ev	1.145
PM7_Ionization_Energy_ev	8.656
PM7_Energy_Gap_ev	7.511
PM7_Global_Hardness_ev	3.7555
PM7_Global_Softness_ev	0.26627612834509384
PM7_Chemical_Potential_ev	-4.9005
PM7_Electronigativity_ev	4.9005
PM7_Back_Donation_Energy_ev	-0.938875
PM7_Electrophilicity_ev	3.1972973305818133
OPENEYE_Name	(2~{S})-4-[4-(4-chlorophenyl)phenyl]-4-oxo-2-(phenylsulfanylmethyl)butanoic acid
SMILES	c1ccc(cc1)SCC(C(=O)O)CC(=O)c2ccc(cc2)c3ccc(cc3)Cl
Canonical_SMILES	OC(=O)[C@H](CC(=O)c1ccc(cc1)c1ccc(cc1)Cl)CSc1ccccc1
InChI	1/C23H19ClO3S/c24-20-12-10-17(11-13-20)16-6-8-18(9-7-16)22(25)14-19(23(26)27)15-28-21-4-2-1-3-5-21/h1-13,19H,14-15H2,(H,26,27)/f/h26H
InChI_3D	1S/C23H19ClO3S/c24-20-12-10-17(11-13-20)16-6-8-18(9-7-16)22(25)14-19(23(26)27)15-28-21-4-2-1-3-5-21/h1-13,19H,14-15H2,(H,26,27)/t19-/m1/s1
AuxInfo	1/1/N:1,2,3,10,11,4,5,8,9,6,7,12,13,21,22,14,15,16,23,18,17,19,20,28,24,25,26,27/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(26,27)/F:1,2,3,10,11,4,5,8,9,6,7,12,13,21,22,14,15,16,23,18,17,19,20,28,24,26,25,27/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:47cCCCCCCCCCCCCCCCCCCCCCCCOOOSClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s5;s2;d3;d6;s7;s4d5;s6d7s14;s8d9;d10s11;s12d13;s16;;s19;;s20s21s22;d19;d20;s20;s17s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-5.2066,3.0027,0;-6.0741,4.5052,0;-7.8018,3.5077,0;-6.9343,2.0052,0;-4.3361,3.5053,0;-5.2036,5.0078,0;-.8675,1.5027,0;.8675,1.5027,0;-8.6723,3.0051,0;-7.8048,1.5026,0;-6.0712,3.5052,0;-6.9372,3.0052,0;-4.3301,4.5104,0;0,2.0104,0;-8.6783,2,0;-3.4641,5.0104,0;-1.2321,4.8764,0;-2.5981,4.5104,0;-.866,3.5104,0;-1.7321,4.0104,0;-3.4641,6.0104,0;-.2321,4.8764,0;-1.7321,5.7425,0;0,3.0104,0;-9.5443,1.5,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-5.2073,2.5027,0;-6.5075,4.7546,0;-7.8011,4.0077,0;-6.5009,1.7558,0;-3.9038,3.254,0;-5.205,5.5078,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.1046,3.2564,0;-7.8034,1.0026,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-1.4821,6.1755,0;
Duplicates	ChEBI188765
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188765.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188765.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188765.sdf