CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196087 (2538846)

Formula C₂₀H₁₇ClO₆

MW 388.8

InChIKey MXVQKWBIRSAIME-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 6

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.37

logP 1.6376

PSA 118.22

MR 96.5869

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.11782

PM7_Total_Energy_ev -4725.27287

PM7_Electronic_Energy_ev -38186.48018

PM7_Dipole_Debye 4.64861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.315

PM7_LUMO_Energy_ev -0.921

PM7_COSMO_Area_square_ang 334.86

PM7_COSMO_Volue_cubic_ang 406.45

PM7_Electron_Affinity_ev 0.921

PM7_Ionization_Energy_ev 9.315

PM7_Energy_Gap_ev 8.394

PM7_Global_Hardness_ev 4.197

PM7_Global_Softness_ev 0.2382654276864427

PM7_Chemical_Potential_ev -5.118

PM7_Electronigativity_ev 5.118

PM7_Back_Donation_Energy_ev -1.04925

PM7_Electrophilicity_ev 3.120553252323088

OPENEYE_Name (1~{S},6~{b}~{S},7~{R},8~{R},9~{R},12~{b}~{S})-8-chloro-1,4,7,9,10-pentahydroxy-2,6~{b},7,8,9,12~{b}-hexahydro-1~{H}-perylen-3-one

SMILES c1cc(c2c3c1C4c5c(ccc(c5C(C(C4O)Cl)O)O)C3C(CC2=O)O)O

Canonical_SMILES O[C@H]1[C@@H](Cl)[C@H](O)c2c3[C@@H]1c1ccc(c4c1[C@H](c3ccc2O)[C@H](CC4=O)O)O

InChI 1/C20H17ClO6/c21-18-19(26)15-7-2-3-8(22)16-11(25)5-10(24)12(13(7)16)6-1-4-9(23)17(14(6)15)20(18)27/h1-4,10,12,15,18-20,22-24,26-27H,5H2

InChI_3D 1S/C20H17ClO6/c21-18-19(26)15-7-2-3-8(22)16-11(25)5-10(24)12(13(7)16)6-1-4-9(23)17(14(6)15)20(18)27/h1-4,10,12,15,18-20,22-24,26-27H,5H2/t10-,12+,15-,18+,19+,20+/m0/s1

AuxInfo 1/0/N:2,1,3,4,14,7,6,11,12,18,13,15,8,9,16,5,10,20,19,17,27,22,23,25,21,26,24/rA:44cCCCCCCCCCCCCCCCCCCCCOOOOOOClHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s5d6;d7;s9;s3d5;s4d10;s5;s13;s7s8;s6s9;s10;s14s15;s16;s17s19;d13;s11;s12;s17;s18;s19;s20;s1;s2;s3;s4;s14;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s26;/rC:.8936,-3.5343,0;-2.6129,-1.5134,0;1.7718,-3.0249,0;-3.4918,-2.0187,0;.881,-1.5116,0;.015,-3.0296,0;-1.7375,-2.0207,0;.0096,-2.0162,0;-1.7405,-3.0346,0;-2.612,-3.5362,0;1.766,-2.0055,0;-3.4897,-3.0367,0;.8799,-.5024,0;;-.8646,-1.5115,0;-.8736,-3.5331,0;-2.6122,-4.5393,0;-.8679,-.5076,0;-.8695,-4.5346,0;-1.7418,-5.0422,0;1.7445,.0001,0;2.6269,-1.4968,0;-4.3536,-3.5403,0;-3.2112,-6.1836,0;-1.4744,1.1339,0;.1146,-4.3571,0;-1.0974,-5.8068,0;.8947,-4.0343,0;-2.612,-1.0134,0;2.2058,-3.2732,0;-3.9248,-1.7688,0;-.3234,.3813,0;.3194,.3846,0;-.432,-1.2608,0;-1.3059,-3.7844,0;-3.1046,-4.4524,0;-1.3599,-.5964,0;-.6968,-5.0038,0;-2.0628,-5.4255,0;2.6219,-.9968,0;-4.3516,-4.0403,0;-3.7036,-6.2703,0;-1.9672,1.2184,0;.4375,-4.7389,0;

Duplicates CHEMBL5196087

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196087.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196087.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196087.sdf

Formula	C₂₀H₁₇ClO₆
MW	388.8
InChIKey	MXVQKWBIRSAIME-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	6
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.37
logP	1.6376
PSA	118.22
MR	96.5869
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.11782
PM7_Total_Energy_ev	-4725.27287
PM7_Electronic_Energy_ev	-38186.48018
PM7_Dipole_Debye	4.64861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.315
PM7_LUMO_Energy_ev	-0.921
PM7_COSMO_Area_square_ang	334.86
PM7_COSMO_Volue_cubic_ang	406.45
PM7_Electron_Affinity_ev	0.921
PM7_Ionization_Energy_ev	9.315
PM7_Energy_Gap_ev	8.394
PM7_Global_Hardness_ev	4.197
PM7_Global_Softness_ev	0.2382654276864427
PM7_Chemical_Potential_ev	-5.118
PM7_Electronigativity_ev	5.118
PM7_Back_Donation_Energy_ev	-1.04925
PM7_Electrophilicity_ev	3.120553252323088
OPENEYE_Name	(1~{S},6~{b}~{S},7~{R},8~{R},9~{R},12~{b}~{S})-8-chloro-1,4,7,9,10-pentahydroxy-2,6~{b},7,8,9,12~{b}-hexahydro-1~{H}-perylen-3-one
SMILES	c1cc(c2c3c1C4c5c(ccc(c5C(C(C4O)Cl)O)O)C3C(CC2=O)O)O
Canonical_SMILES	O[C@H]1[C@@H](Cl)[C@H](O)c2c3[C@@H]1c1ccc(c4c1[C@H](c3ccc2O)[C@H](CC4=O)O)O
InChI	1/C20H17ClO6/c21-18-19(26)15-7-2-3-8(22)16-11(25)5-10(24)12(13(7)16)6-1-4-9(23)17(14(6)15)20(18)27/h1-4,10,12,15,18-20,22-24,26-27H,5H2
InChI_3D	1S/C20H17ClO6/c21-18-19(26)15-7-2-3-8(22)16-11(25)5-10(24)12(13(7)16)6-1-4-9(23)17(14(6)15)20(18)27/h1-4,10,12,15,18-20,22-24,26-27H,5H2/t10-,12+,15-,18+,19+,20+/m0/s1
AuxInfo	1/0/N:2,1,3,4,14,7,6,11,12,18,13,15,8,9,16,5,10,20,19,17,27,22,23,25,21,26,24/rA:44cCCCCCCCCCCCCCCCCCCCCOOOOOOClHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s5d6;d7;s9;s3d5;s4d10;s5;s13;s7s8;s6s9;s10;s14s15;s16;s17s19;d13;s11;s12;s17;s18;s19;s20;s1;s2;s3;s4;s14;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s26;/rC:.8936,-3.5343,0;-2.6129,-1.5134,0;1.7718,-3.0249,0;-3.4918,-2.0187,0;.881,-1.5116,0;.015,-3.0296,0;-1.7375,-2.0207,0;.0096,-2.0162,0;-1.7405,-3.0346,0;-2.612,-3.5362,0;1.766,-2.0055,0;-3.4897,-3.0367,0;.8799,-.5024,0;;-.8646,-1.5115,0;-.8736,-3.5331,0;-2.6122,-4.5393,0;-.8679,-.5076,0;-.8695,-4.5346,0;-1.7418,-5.0422,0;1.7445,.0001,0;2.6269,-1.4968,0;-4.3536,-3.5403,0;-3.2112,-6.1836,0;-1.4744,1.1339,0;.1146,-4.3571,0;-1.0974,-5.8068,0;.8947,-4.0343,0;-2.612,-1.0134,0;2.2058,-3.2732,0;-3.9248,-1.7688,0;-.3234,.3813,0;.3194,.3846,0;-.432,-1.2608,0;-1.3059,-3.7844,0;-3.1046,-4.4524,0;-1.3599,-.5964,0;-.6968,-5.0038,0;-2.0628,-5.4255,0;2.6219,-.9968,0;-4.3516,-4.0403,0;-3.7036,-6.2703,0;-1.9672,1.2184,0;.4375,-4.7389,0;
Duplicates	CHEMBL5196087
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196087.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196087.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196087.sdf