CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191907_s0 (2534249)

Formula C₂₃H₂₁ClO₉S

MW 508.93

InChIKey UAOZPKPVEKFJDE-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 9

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP -1.46

logP 1.1986

PSA 201.05

MR 122.206

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -348.58816

PM7_Total_Energy_ev -6210.42308

PM7_Electronic_Energy_ev -57609.99431

PM7_Dipole_Debye 5.09132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.958

PM7_LUMO_Energy_ev -1.073

PM7_COSMO_Area_square_ang 392.86

PM7_COSMO_Volue_cubic_ang 526.82

PM7_Electron_Affinity_ev 1.073

PM7_Ionization_Energy_ev 8.958

PM7_Energy_Gap_ev 7.885

PM7_Global_Hardness_ev 3.9425

PM7_Global_Softness_ev 0.2536461636017755

PM7_Chemical_Potential_ev -5.0155

PM7_Electronigativity_ev 5.0155

PM7_Back_Donation_Energy_ev -0.985625

PM7_Electrophilicity_ev 3.1902650919467344

OPENEYE_Name (2~{R})-3-[[(1~{S},10~{R},11~{R},12~{R},12~{a}~{S},12~{b}~{R})-12-chloro-4,9,10,11,12~{b}-pentahydroxy-3-oxo-1,2,10,11,12,12~{a}-hexahydroperylen-1-yl]sulfanyl]-2-hydroxy-propanoic acid

SMILES c1cc(c2c3c1-c4ccc(c5c4C(C3(C(CC2=O)SCC(C(=O)O)O)O)C(C(C5O)O)Cl)O)O

Canonical_SMILES OC(=O)[C@H](CS[C@H]1CC(=O)c2c3[C@]1(O)[C@H]1[C@@H](Cl)[C@H](O)[C@@H](c4c1c(c3ccc2O)ccc4O)O)O

InChI 1/C23H21ClO9S/c24-19-18-14-7(1-3-10(26)16(14)20(29)21(19)30)8-2-4-9(25)15-11(27)5-13(23(18,33)17(8)15)34-6-12(28)22(31)32/h1-4,12-13,18-21,25-26,28-30,33H,5-6H2,(H,31,32)/f/h31H

InChI_3D 1S/C23H21ClO9S/c24-19-18-14-7(1-3-10(26)16(14)20(29)21(19)30)8-2-4-9(25)15-11(27)5-13(23(18,33)17(8)15)34-6-12(28)22(31)32/h1-4,12-13,18-21,25-26,28-30,33H,5-6H2,(H,31,32)/t12-,13-,18+,19+,20+,21-,23-/m0/s1

AuxInfo 1/1/N:2,1,4,3,15,22,6,5,11,12,13,23,19,9,7,10,8,16,20,17,18,14,21,34,26,27,24,32,29,30,25,28,31,33/E:(31,32)/F:2,1,4,3,15,22,6,5,11,12,13,23,19,9,7,10,8,16,20,17,18,14,21,34,26,27,24,32,29,30,28,25,31,33/rA:55cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOSClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2s5;;d5s7;d6;s9;s3d7;s4d10;s7;;s13;s9;s10;s17;s15;s16s18;s8s16s19;;s14s22;d13;d14;s11;s12;s14;s17;s18;s21;s23;s19s22;s20;s1;s2;s3;s4;s15;s15;s16;s17;s18;s19;s20;s22;s22;s23;s26;s27;s28;s29;s30;s31;s32;/rC:-.8679,-.5076,0;-2.6129,-1.5134,0;;-3.4918,-2.0187,0;-.8646,-1.5115,0;-1.7375,-2.0207,0;.881,-1.5116,0;.0096,-2.0162,0;-1.7405,-3.0346,0;-2.612,-3.5362,0;.8799,-.5024,0;-3.4897,-3.0367,0;1.766,-2.0055,0;3.9544,-7.1667,0;1.7718,-3.0249,0;-.8736,-3.5331,0;-2.6122,-4.5393,0;-1.7418,-5.0422,0;.8936,-3.5343,0;-.8695,-4.5346,0;.015,-3.0296,0;2.6656,-5.6372,0;3.31,-6.402,0;2.6269,-1.4968,0;3.6143,-8.1071,0;1.7444,.0001,0;-4.3536,-3.5403,0;4.9388,-6.991,0;-3.2112,-6.1836,0;-.614,-6.3803,0;.8791,-2.5263,0;2.5453,-7.0463,0;2.0213,-4.8725,0;-.5241,-5.473,0;-1.302,-.2595,0;-2.612,-1.0134,0;-.0026,.5,0;-3.9248,-1.7688,0;2.2638,-2.9359,0;1.9443,-3.4942,0;-.872,-3.0331,0;-3.1046,-4.4524,0;-2.0628,-5.4255,0;.573,-3.918,0;-.3774,-4.4459,0;2.2833,-5.9594,0;3.048,-5.3151,0;3.6924,-6.0798,0;1.743,.5001,0;-4.3516,-4.0403,0;5.261,-7.3733,0;-3.7036,-6.2703,0;-.784,-6.8506,0;.8773,-2.0264,0;2.6332,-7.5386,0;

Duplicates CHEMBL5191907_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191907_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191907_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191907_s0.sdf

Formula	C₂₃H₂₁ClO₉S
MW	508.93
InChIKey	UAOZPKPVEKFJDE-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	9
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	-1.46
logP	1.1986
PSA	201.05
MR	122.206
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-348.58816
PM7_Total_Energy_ev	-6210.42308
PM7_Electronic_Energy_ev	-57609.99431
PM7_Dipole_Debye	5.09132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.958
PM7_LUMO_Energy_ev	-1.073
PM7_COSMO_Area_square_ang	392.86
PM7_COSMO_Volue_cubic_ang	526.82
PM7_Electron_Affinity_ev	1.073
PM7_Ionization_Energy_ev	8.958
PM7_Energy_Gap_ev	7.885
PM7_Global_Hardness_ev	3.9425
PM7_Global_Softness_ev	0.2536461636017755
PM7_Chemical_Potential_ev	-5.0155
PM7_Electronigativity_ev	5.0155
PM7_Back_Donation_Energy_ev	-0.985625
PM7_Electrophilicity_ev	3.1902650919467344
OPENEYE_Name	(2~{R})-3-[[(1~{S},10~{R},11~{R},12~{R},12~{a}~{S},12~{b}~{R})-12-chloro-4,9,10,11,12~{b}-pentahydroxy-3-oxo-1,2,10,11,12,12~{a}-hexahydroperylen-1-yl]sulfanyl]-2-hydroxy-propanoic acid
SMILES	c1cc(c2c3c1-c4ccc(c5c4C(C3(C(CC2=O)SCC(C(=O)O)O)O)C(C(C5O)O)Cl)O)O
Canonical_SMILES	OC(=O)[C@H](CS[C@H]1CC(=O)c2c3[C@]1(O)[C@H]1[C@@H](Cl)[C@H](O)[C@@H](c4c1c(c3ccc2O)ccc4O)O)O
InChI	1/C23H21ClO9S/c24-19-18-14-7(1-3-10(26)16(14)20(29)21(19)30)8-2-4-9(25)15-11(27)5-13(23(18,33)17(8)15)34-6-12(28)22(31)32/h1-4,12-13,18-21,25-26,28-30,33H,5-6H2,(H,31,32)/f/h31H
InChI_3D	1S/C23H21ClO9S/c24-19-18-14-7(1-3-10(26)16(14)20(29)21(19)30)8-2-4-9(25)15-11(27)5-13(23(18,33)17(8)15)34-6-12(28)22(31)32/h1-4,12-13,18-21,25-26,28-30,33H,5-6H2,(H,31,32)/t12-,13-,18+,19+,20+,21-,23-/m0/s1
AuxInfo	1/1/N:2,1,4,3,15,22,6,5,11,12,13,23,19,9,7,10,8,16,20,17,18,14,21,34,26,27,24,32,29,30,25,28,31,33/E:(31,32)/F:2,1,4,3,15,22,6,5,11,12,13,23,19,9,7,10,8,16,20,17,18,14,21,34,26,27,24,32,29,30,28,25,31,33/rA:55cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOSClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2s5;;d5s7;d6;s9;s3d7;s4d10;s7;;s13;s9;s10;s17;s15;s16s18;s8s16s19;;s14s22;d13;d14;s11;s12;s14;s17;s18;s21;s23;s19s22;s20;s1;s2;s3;s4;s15;s15;s16;s17;s18;s19;s20;s22;s22;s23;s26;s27;s28;s29;s30;s31;s32;/rC:-.8679,-.5076,0;-2.6129,-1.5134,0;;-3.4918,-2.0187,0;-.8646,-1.5115,0;-1.7375,-2.0207,0;.881,-1.5116,0;.0096,-2.0162,0;-1.7405,-3.0346,0;-2.612,-3.5362,0;.8799,-.5024,0;-3.4897,-3.0367,0;1.766,-2.0055,0;3.9544,-7.1667,0;1.7718,-3.0249,0;-.8736,-3.5331,0;-2.6122,-4.5393,0;-1.7418,-5.0422,0;.8936,-3.5343,0;-.8695,-4.5346,0;.015,-3.0296,0;2.6656,-5.6372,0;3.31,-6.402,0;2.6269,-1.4968,0;3.6143,-8.1071,0;1.7444,.0001,0;-4.3536,-3.5403,0;4.9388,-6.991,0;-3.2112,-6.1836,0;-.614,-6.3803,0;.8791,-2.5263,0;2.5453,-7.0463,0;2.0213,-4.8725,0;-.5241,-5.473,0;-1.302,-.2595,0;-2.612,-1.0134,0;-.0026,.5,0;-3.9248,-1.7688,0;2.2638,-2.9359,0;1.9443,-3.4942,0;-.872,-3.0331,0;-3.1046,-4.4524,0;-2.0628,-5.4255,0;.573,-3.918,0;-.3774,-4.4459,0;2.2833,-5.9594,0;3.048,-5.3151,0;3.6924,-6.0798,0;1.743,.5001,0;-4.3516,-4.0403,0;5.261,-7.3733,0;-3.7036,-6.2703,0;-.784,-6.8506,0;.8773,-2.0264,0;2.6332,-7.5386,0;
Duplicates	CHEMBL5191907_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191907_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191907_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191907_s0.sdf