CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186324 (2528169)

Formula C₂₂H₁₅ClO₇

MW 426.81

InChIKey LJGUNJKUYDZPQX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP 2.8907

PSA 132.13

MR 106.265

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.26812

PM7_Total_Energy_ev -5238.80826

PM7_Electronic_Energy_ev -44255.7212

PM7_Dipole_Debye 5.06424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.797

PM7_LUMO_Energy_ev -1.905

PM7_COSMO_Area_square_ang 352.92

PM7_COSMO_Volue_cubic_ang 431.96

PM7_Electron_Affinity_ev 1.905

PM7_Ionization_Energy_ev 9.797

PM7_Energy_Gap_ev 7.892

PM7_Global_Hardness_ev 3.946

PM7_Global_Softness_ev 0.25342118601115055

PM7_Chemical_Potential_ev -5.851

PM7_Electronigativity_ev 5.851

PM7_Back_Donation_Energy_ev -0.9865

PM7_Electrophilicity_ev 4.337835909782058

OPENEYE_Name (17~{R})-13-chloro-2,12,14,17-tetrahydroxy-4,9,9-trimethyl-pentacyclo[13.3.1.0^{5,18}.0^{8,17}.0^{11,16}]nonadeca-1,3,5(18),7,11,13,15-heptaene-6,10,19-trione

SMILES c1c(c2c3c(c1O)C(=O)c4c5c(c(c(c4O)Cl)O)C(=O)C(C(=CC2=O)C35O)(C)C)C

Canonical_SMILES Oc1cc(C)c2c3c1C(=O)c1c(O)c(Cl)c(c4c1[C@@]3(O)C(=CC2=O)C(C4=O)(C)C)O

InChI 1/C22H15ClO7/c1-6-4-7(24)11-14-10(6)8(25)5-9-21(2,3)20(29)13-15(22(9,14)30)12(17(11)26)18(27)16(23)19(13)28/h4-5,24,27-28,30H,1-3H3

InChI_3D 1S/C22H15ClO7/c1-6-4-7(24)11-14-10(6)8(25)5-9-21(2,3)20(29)13-15(22(9,14)30)12(17(11)26)18(27)16(23)19(13)28/h4-5,24,27-28,30H,1-3H3/t22-/m1/s1

AuxInfo 1/0/N:20,21,22,1,13,8,9,15,17,2,3,4,5,6,7,12,14,10,11,16,19,18,30,26,24,23,27,28,25,29/E:(2,3)/rA:45cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOClHHHHHHHHHHHHHHH/rB:;;;;d2s3;d4s5;d1s2;s1d3;s4;d5;d10s11;;s3s4;s2s13;s5;d13;s6s7s17;s16s17;s8;s19;s19;d14;d15;d16;s9;s10;s11;s18;s12;s1;s13;s20;s20;s20;s21;s21;s21;s22;s22;s22;s26;s27;s28;s29;/rC:;.8788,1.5325,0;1.759,0,0;3.5231,.0054,0;4.3704,1.527,0;1.7583,1.0194,0;3.5108,1.0108,0;0,1.0183,0;.8788,-.5041,0;4.3952,-.4839,0;5.2482,1.0323,0;5.2606,.0268,0;1.7655,3.0522,0;2.6365,-.5052,0;.8786,2.5479,0;4.4022,2.5275,0;2.645,2.5391,0;2.6384,1.5222,0;3.5241,3.0446,0;-.8675,1.5158,0;2.8844,3.8132,0;4.6574,4.378,0;2.6366,-1.5052,0;.0142,3.0507,0;5.2781,3.0099,0;.8785,-1.5041,0;4.4061,-1.4838,0;6.1085,1.5421,0;1.7751,2.027,0;6.132,-.4637,0;-.4327,-.2506,0;1.7683,3.5522,0;-.6187,1.9495,0;-1.1162,1.082,0;-1.3012,1.7645,0;2.5001,3.4934,0;3.2687,4.1331,0;2.5646,4.1975,0;4.2764,4.7018,0;5.0384,4.0542,0;4.9812,4.759,0;1.3114,-1.7542,0;4.8418,-1.7291,0;6.1028,2.0421,0;1.3408,1.7794,0;

Duplicates CHEMBL5186324

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186324.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186324.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186324.sdf

Formula	C₂₂H₁₅ClO₇
MW	426.81
InChIKey	LJGUNJKUYDZPQX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	2.8907
PSA	132.13
MR	106.265
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.26812
PM7_Total_Energy_ev	-5238.80826
PM7_Electronic_Energy_ev	-44255.7212
PM7_Dipole_Debye	5.06424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.797
PM7_LUMO_Energy_ev	-1.905
PM7_COSMO_Area_square_ang	352.92
PM7_COSMO_Volue_cubic_ang	431.96
PM7_Electron_Affinity_ev	1.905
PM7_Ionization_Energy_ev	9.797
PM7_Energy_Gap_ev	7.892
PM7_Global_Hardness_ev	3.946
PM7_Global_Softness_ev	0.25342118601115055
PM7_Chemical_Potential_ev	-5.851
PM7_Electronigativity_ev	5.851
PM7_Back_Donation_Energy_ev	-0.9865
PM7_Electrophilicity_ev	4.337835909782058
OPENEYE_Name	(17~{R})-13-chloro-2,12,14,17-tetrahydroxy-4,9,9-trimethyl-pentacyclo[13.3.1.0^{5,18}.0^{8,17}.0^{11,16}]nonadeca-1,3,5(18),7,11,13,15-heptaene-6,10,19-trione
SMILES	c1c(c2c3c(c1O)C(=O)c4c5c(c(c(c4O)Cl)O)C(=O)C(C(=CC2=O)C35O)(C)C)C
Canonical_SMILES	Oc1cc(C)c2c3c1C(=O)c1c(O)c(Cl)c(c4c1[C@@]3(O)C(=CC2=O)C(C4=O)(C)C)O
InChI	1/C22H15ClO7/c1-6-4-7(24)11-14-10(6)8(25)5-9-21(2,3)20(29)13-15(22(9,14)30)12(17(11)26)18(27)16(23)19(13)28/h4-5,24,27-28,30H,1-3H3
InChI_3D	1S/C22H15ClO7/c1-6-4-7(24)11-14-10(6)8(25)5-9-21(2,3)20(29)13-15(22(9,14)30)12(17(11)26)18(27)16(23)19(13)28/h4-5,24,27-28,30H,1-3H3/t22-/m1/s1
AuxInfo	1/0/N:20,21,22,1,13,8,9,15,17,2,3,4,5,6,7,12,14,10,11,16,19,18,30,26,24,23,27,28,25,29/E:(2,3)/rA:45cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOClHHHHHHHHHHHHHHH/rB:;;;;d2s3;d4s5;d1s2;s1d3;s4;d5;d10s11;;s3s4;s2s13;s5;d13;s6s7s17;s16s17;s8;s19;s19;d14;d15;d16;s9;s10;s11;s18;s12;s1;s13;s20;s20;s20;s21;s21;s21;s22;s22;s22;s26;s27;s28;s29;/rC:;.8788,1.5325,0;1.759,0,0;3.5231,.0054,0;4.3704,1.527,0;1.7583,1.0194,0;3.5108,1.0108,0;0,1.0183,0;.8788,-.5041,0;4.3952,-.4839,0;5.2482,1.0323,0;5.2606,.0268,0;1.7655,3.0522,0;2.6365,-.5052,0;.8786,2.5479,0;4.4022,2.5275,0;2.645,2.5391,0;2.6384,1.5222,0;3.5241,3.0446,0;-.8675,1.5158,0;2.8844,3.8132,0;4.6574,4.378,0;2.6366,-1.5052,0;.0142,3.0507,0;5.2781,3.0099,0;.8785,-1.5041,0;4.4061,-1.4838,0;6.1085,1.5421,0;1.7751,2.027,0;6.132,-.4637,0;-.4327,-.2506,0;1.7683,3.5522,0;-.6187,1.9495,0;-1.1162,1.082,0;-1.3012,1.7645,0;2.5001,3.4934,0;3.2687,4.1331,0;2.5646,4.1975,0;4.2764,4.7018,0;5.0384,4.0542,0;4.9812,4.759,0;1.3114,-1.7542,0;4.8418,-1.7291,0;6.1028,2.0421,0;1.3408,1.7794,0;
Duplicates	CHEMBL5186324
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186324.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186324.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186324.sdf