CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196908_s0 (2539761)

Formula C₂₁H₂₂O₇

MW 386.4

InChIKey UDUBCVGELXQMFQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 1.9866

PSA 105.45

MR 99.3461

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.34051

PM7_Total_Energy_ev -4942.99762

PM7_Electronic_Energy_ev -38204.55872

PM7_Dipole_Debye 1.53159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.185

PM7_LUMO_Energy_ev -0.579

PM7_COSMO_Area_square_ang 383.36

PM7_COSMO_Volue_cubic_ang 438.22

PM7_Electron_Affinity_ev 0.579

PM7_Ionization_Energy_ev 9.185

PM7_Energy_Gap_ev 8.606

PM7_Global_Hardness_ev 4.303

PM7_Global_Softness_ev 0.23239600278875203

PM7_Chemical_Potential_ev -4.882

PM7_Electronigativity_ev 4.882

PM7_Back_Donation_Energy_ev -1.07575

PM7_Electrophilicity_ev 2.769454334185452

OPENEYE_Name (3~{S})-3-[4-[(2~{S},4~{S},5~{S},6~{S})-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxyphenyl]-7-hydroxy-chroman-4-one

SMILES c1cc(cc2c1C(=O)C(CO2)c3ccc(cc3)OC4CC(C(C(O4)C)O)O)O

Canonical_SMILES O[C@H]1[C@@H](O)C[C@@H](O[C@H]1C)Oc1ccc(cc1)[C@H]1COc2c(C1=O)ccc(c2)O

InChI 1/C21H22O7/c1-11-20(24)17(23)9-19(27-11)28-14-5-2-12(3-6-14)16-10-26-18-8-13(22)4-7-15(18)21(16)25/h2-8,11,16-17,19-20,22-24H,9-10H2,1H3

InChI_3D 1S/C21H22O7/c1-11-20(24)17(23)9-19(27-11)28-14-5-2-12(3-6-14)16-10-26-18-8-13(22)4-7-15(18)21(16)25/h2-8,11,16-17,19-20,22-24H,9-10H2,1H3/t11-,16+,17-,19-,20+/m0/s1

AuxInfo 1/0/N:21,2,3,4,5,6,1,7,14,15,19,9,12,11,8,16,17,10,20,18,13,25,26,27,22,23,24,28/E:(2,3)(5,6)/rA:50cCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s7d8;s5d6;s4d7;s8;;;s9s13s15;s14;s17;s18;s14;s19;d13;s10s15;s19s20;s12;s17;s18;s11s20;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s21;s21;s25;s26;s27;/rC:.868,-.4978,0;5.8391,-.4729,0;5.5416,1.2364,0;;6.8294,-.3005,0;6.5319,1.4088,0;.868,1.5138,0;1.736,-.0012,0;5.2002,.2965,0;1.7374,1.0057,0;7.1808,.6412,0;0,1.0057,0;2.6026,-.5032,0;9.9342,.2395,0;3.4774,1.0034,0;3.4761,-.0036,0;10.9185,.0627,0;11.263,-.8761,0;10.6167,-1.646,0;9.2879,-.5304,0;10.0243,-3.2926,0;2.5999,-1.5032,0;2.6052,1.5109,0;9.6259,-1.477,0;-.8675,1.5031,0;12.6417,.3678,0;12.3889,-2.2159,0;8.166,.8127,0;.8677,-.9978,0;5.6663,-.9421,0;5.2205,1.6197,0;-.4327,-.2506,0;7.1488,-.6852,0;6.7025,1.8788,0;.8678,2.0138,0;10.1063,.7089,0;9.5015,.49,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;10.9191,.5627,0;11.6956,-.6254,0;11.0502,-1.8952,0;8.8539,-.7786,0;9.5538,-3.1234,0;10.4947,-3.4619,0;9.855,-3.7631,0;-1.2998,1.2518,0;12.8124,.8378,0;12.8812,-2.1287,0;

Duplicates CHEMBL5196908_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196908_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196908_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196908_s0.sdf

Formula	C₂₁H₂₂O₇
MW	386.4
InChIKey	UDUBCVGELXQMFQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	1.9866
PSA	105.45
MR	99.3461
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.34051
PM7_Total_Energy_ev	-4942.99762
PM7_Electronic_Energy_ev	-38204.55872
PM7_Dipole_Debye	1.53159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.185
PM7_LUMO_Energy_ev	-0.579
PM7_COSMO_Area_square_ang	383.36
PM7_COSMO_Volue_cubic_ang	438.22
PM7_Electron_Affinity_ev	0.579
PM7_Ionization_Energy_ev	9.185
PM7_Energy_Gap_ev	8.606
PM7_Global_Hardness_ev	4.303
PM7_Global_Softness_ev	0.23239600278875203
PM7_Chemical_Potential_ev	-4.882
PM7_Electronigativity_ev	4.882
PM7_Back_Donation_Energy_ev	-1.07575
PM7_Electrophilicity_ev	2.769454334185452
OPENEYE_Name	(3~{S})-3-[4-[(2~{S},4~{S},5~{S},6~{S})-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxyphenyl]-7-hydroxy-chroman-4-one
SMILES	c1cc(cc2c1C(=O)C(CO2)c3ccc(cc3)OC4CC(C(C(O4)C)O)O)O
Canonical_SMILES	O[C@H]1[C@@H](O)C[C@@H](O[C@H]1C)Oc1ccc(cc1)[C@H]1COc2c(C1=O)ccc(c2)O
InChI	1/C21H22O7/c1-11-20(24)17(23)9-19(27-11)28-14-5-2-12(3-6-14)16-10-26-18-8-13(22)4-7-15(18)21(16)25/h2-8,11,16-17,19-20,22-24H,9-10H2,1H3
InChI_3D	1S/C21H22O7/c1-11-20(24)17(23)9-19(27-11)28-14-5-2-12(3-6-14)16-10-26-18-8-13(22)4-7-15(18)21(16)25/h2-8,11,16-17,19-20,22-24H,9-10H2,1H3/t11-,16+,17-,19-,20+/m0/s1
AuxInfo	1/0/N:21,2,3,4,5,6,1,7,14,15,19,9,12,11,8,16,17,10,20,18,13,25,26,27,22,23,24,28/E:(2,3)(5,6)/rA:50cCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s7d8;s5d6;s4d7;s8;;;s9s13s15;s14;s17;s18;s14;s19;d13;s10s15;s19s20;s12;s17;s18;s11s20;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s21;s21;s25;s26;s27;/rC:.868,-.4978,0;5.8391,-.4729,0;5.5416,1.2364,0;;6.8294,-.3005,0;6.5319,1.4088,0;.868,1.5138,0;1.736,-.0012,0;5.2002,.2965,0;1.7374,1.0057,0;7.1808,.6412,0;0,1.0057,0;2.6026,-.5032,0;9.9342,.2395,0;3.4774,1.0034,0;3.4761,-.0036,0;10.9185,.0627,0;11.263,-.8761,0;10.6167,-1.646,0;9.2879,-.5304,0;10.0243,-3.2926,0;2.5999,-1.5032,0;2.6052,1.5109,0;9.6259,-1.477,0;-.8675,1.5031,0;12.6417,.3678,0;12.3889,-2.2159,0;8.166,.8127,0;.8677,-.9978,0;5.6663,-.9421,0;5.2205,1.6197,0;-.4327,-.2506,0;7.1488,-.6852,0;6.7025,1.8788,0;.8678,2.0138,0;10.1063,.7089,0;9.5015,.49,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;10.9191,.5627,0;11.6956,-.6254,0;11.0502,-1.8952,0;8.8539,-.7786,0;9.5538,-3.1234,0;10.4947,-3.4619,0;9.855,-3.7631,0;-1.2998,1.2518,0;12.8124,.8378,0;12.8812,-2.1287,0;
Duplicates	CHEMBL5196908_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196908_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196908_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196908_s0.sdf