CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194967_t1 (2537631)

Formula C₁₆H₁₈O₈

MW 338.31

InChIKey HZMHSLRTFRWYFJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -1.33

logP 0.3722

PSA 150.84

MR 84.2944

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -318.74511

PM7_Total_Energy_ev -4570.56283

PM7_Electronic_Energy_ev -33960.77105

PM7_Dipole_Debye 2.53282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.809

PM7_LUMO_Energy_ev -0.665

PM7_COSMO_Area_square_ang 310.73

PM7_COSMO_Volue_cubic_ang 355.88

PM7_Electron_Affinity_ev 0.665

PM7_Ionization_Energy_ev 7.809

PM7_Energy_Gap_ev 7.144

PM7_Global_Hardness_ev 3.572

PM7_Global_Softness_ev 0.2799552071668533

PM7_Chemical_Potential_ev -4.237

PM7_Electronigativity_ev 4.237

PM7_Back_Donation_Energy_ev -0.893

PM7_Electrophilicity_ev 2.512901595744681

OPENEYE_Name (1~{S},2~{R},3~{S})-6-methoxy-3-methyl-2,4-dihydro-1~{H}-anthracene-1,2,3,5,8,9,10-heptol

SMILES c1c(c2c(c(c1OC)O)c(c3c(c2O)C(C(C(C3)(C)O)O)O)O)O

Canonical_SMILES COc1cc(O)c2c(c1O)c(O)c1c(c2O)[C@H](O)[C@H]([C@@](C1)(C)O)O

InChI 1/C16H18O8/c1-16(23)4-5-8(14(21)15(16)22)13(20)9-6(17)3-7(24-2)12(19)10(9)11(5)18/h3,14-15,17-23H,4H2,1-2H3

InChI_3D 1S/C16H18O8/c1-16(23)4-5-8(14(21)15(16)22)13(20)9-6(17)3-7(24-2)12(19)10(9)11(5)18/h3,14-15,17-23H,4H2,1-2H3/t14-,15+,16-/m0/s1

AuxInfo 1/0/N:15,16,1,9,10,4,5,11,2,3,8,6,7,12,13,14,19,18,20,17,21,22,23,24/rA:42cCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d2;d1s2;s1;s3d5;s2;s3;;d8s9;d7s10;s11;s12;s9s13;s14;;s7;s8;s4;s6;s12;s13;s14;s5s16;s1;s9;s9;s12;s13;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;1.7371,0,0;1.7358,1.0056,0;.8679,-.4978,0;0,1.0056,0;.8679,1.5134,0;2.6038,-.4989,0;2.6012,1.5123,0;4.3415,1.5149,0;3.4735,1.0078,0;3.4738,-.0003,0;4.3422,-.5013,0;5.2158,.0003,0;5.2154,1.0084,0;5.8156,2.6523,0;-1.732,1.0006,0;2.6029,-1.4989,0;2.5985,2.5123,0;.8676,-1.4978,0;.8679,2.5134,0;5.4651,-1.8435,0;6.9394,.3033,0;6.2002,.8345,0;-.8675,1.5031,0;-.4327,-.2506,0;4.019,1.897,0;4.6627,1.8981,0;4.0206,-.8841,0;5.3861,-.4698,0;5.3459,2.8237,0;6.2852,2.4808,0;5.987,3.1219,0;-1.4808,.5683,0;-1.9833,1.4329,0;-2.1643,.7493,0;3.0356,-1.7493,0;2.1648,2.7611,0;1.3005,-1.7479,0;.4349,2.7634,0;5.2934,-2.3131,0;7.2606,-.0799,0;6.5217,1.2174,0;

Duplicates CHEMBL5194967_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194967_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194967_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194967_t1.sdf

Formula	C₁₆H₁₈O₈
MW	338.31
InChIKey	HZMHSLRTFRWYFJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-1.33
logP	0.3722
PSA	150.84
MR	84.2944
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-318.74511
PM7_Total_Energy_ev	-4570.56283
PM7_Electronic_Energy_ev	-33960.77105
PM7_Dipole_Debye	2.53282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.809
PM7_LUMO_Energy_ev	-0.665
PM7_COSMO_Area_square_ang	310.73
PM7_COSMO_Volue_cubic_ang	355.88
PM7_Electron_Affinity_ev	0.665
PM7_Ionization_Energy_ev	7.809
PM7_Energy_Gap_ev	7.144
PM7_Global_Hardness_ev	3.572
PM7_Global_Softness_ev	0.2799552071668533
PM7_Chemical_Potential_ev	-4.237
PM7_Electronigativity_ev	4.237
PM7_Back_Donation_Energy_ev	-0.893
PM7_Electrophilicity_ev	2.512901595744681
OPENEYE_Name	(1~{S},2~{R},3~{S})-6-methoxy-3-methyl-2,4-dihydro-1~{H}-anthracene-1,2,3,5,8,9,10-heptol
SMILES	c1c(c2c(c(c1OC)O)c(c3c(c2O)C(C(C(C3)(C)O)O)O)O)O
Canonical_SMILES	COc1cc(O)c2c(c1O)c(O)c1c(c2O)[C@H](O)[C@H]([C@@](C1)(C)O)O
InChI	1/C16H18O8/c1-16(23)4-5-8(14(21)15(16)22)13(20)9-6(17)3-7(24-2)12(19)10(9)11(5)18/h3,14-15,17-23H,4H2,1-2H3
InChI_3D	1S/C16H18O8/c1-16(23)4-5-8(14(21)15(16)22)13(20)9-6(17)3-7(24-2)12(19)10(9)11(5)18/h3,14-15,17-23H,4H2,1-2H3/t14-,15+,16-/m0/s1
AuxInfo	1/0/N:15,16,1,9,10,4,5,11,2,3,8,6,7,12,13,14,19,18,20,17,21,22,23,24/rA:42cCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d2;d1s2;s1;s3d5;s2;s3;;d8s9;d7s10;s11;s12;s9s13;s14;;s7;s8;s4;s6;s12;s13;s14;s5s16;s1;s9;s9;s12;s13;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;1.7371,0,0;1.7358,1.0056,0;.8679,-.4978,0;0,1.0056,0;.8679,1.5134,0;2.6038,-.4989,0;2.6012,1.5123,0;4.3415,1.5149,0;3.4735,1.0078,0;3.4738,-.0003,0;4.3422,-.5013,0;5.2158,.0003,0;5.2154,1.0084,0;5.8156,2.6523,0;-1.732,1.0006,0;2.6029,-1.4989,0;2.5985,2.5123,0;.8676,-1.4978,0;.8679,2.5134,0;5.4651,-1.8435,0;6.9394,.3033,0;6.2002,.8345,0;-.8675,1.5031,0;-.4327,-.2506,0;4.019,1.897,0;4.6627,1.8981,0;4.0206,-.8841,0;5.3861,-.4698,0;5.3459,2.8237,0;6.2852,2.4808,0;5.987,3.1219,0;-1.4808,.5683,0;-1.9833,1.4329,0;-2.1643,.7493,0;3.0356,-1.7493,0;2.1648,2.7611,0;1.3005,-1.7479,0;.4349,2.7634,0;5.2934,-2.3131,0;7.2606,-.0799,0;6.5217,1.2174,0;
Duplicates	CHEMBL5194967_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194967_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194967_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194967_t1.sdf