CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9941_s0 (4555)

Formula C₂₀H₁₆O₇

MW 368.34

InChIKey YFDRNZOCVRPNBL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.62

logP 3.162

PSA 120.36

MR 99.303

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.42541

PM7_Total_Energy_ev -4738.25915

PM7_Electronic_Energy_ev -34971.82105

PM7_Dipole_Debye 1.86511

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.966

PM7_LUMO_Energy_ev -1.118

PM7_COSMO_Area_square_ang 361.05

PM7_COSMO_Volue_cubic_ang 401.47

PM7_Electron_Affinity_ev 1.118

PM7_Ionization_Energy_ev 8.966

PM7_Energy_Gap_ev 7.848

PM7_Global_Hardness_ev 3.924

PM7_Global_Softness_ev 0.254841997961264

PM7_Chemical_Potential_ev -5.042

PM7_Electronigativity_ev 5.042

PM7_Back_Donation_Energy_ev -0.981

PM7_Electrophilicity_ev 3.2392665647298675

OPENEYE_Name (2~{R})-7-(3,4-dihydroxyphenyl)-4,6-dihydroxy-2-isopropenyl-2,3-dihydrofuro[3,2-g]chromen-5-one

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc4c(c3O)CC(O4)C(=C)C)O)O)O

Canonical_SMILES CC(=C)[C@H]1Cc2c(O1)cc1c(c2O)c(=O)c(c(o1)c1ccc(c(c1)O)O)O

InChI 1/C20H16O7/c1-8(2)13-6-10-14(26-13)7-15-16(17(10)23)18(24)19(25)20(27-15)9-3-4-11(21)12(22)5-9/h3-5,7,13,21-23,25H,1,6H2,2H3

InChI_3D 1S/C20H16O7/c1-8(2)13-6-10-14(26-13)7-15-16(17(10)23)18(24)19(25)20(27-15)9-3-4-11(21)12(22)5-9/h3-5,7,13,21-23,25H,1,6H2,2H3/t13-/m1/s1

AuxInfo 1/0/N:16,20,1,2,3,18,4,17,5,7,10,11,19,9,8,6,12,14,15,13,24,25,26,21,27,23,22/rA:43cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d4s6;s4d7;s2;s3d10;d6s7;s5;s6;d13s14;;d16;s7;s17s18;s17;d14;s8s13;s9s19;s10;s11;s12;s15;s1;s2;s3;s4;s16;s16;s18;s18;s19;s20;s20;s20;s24;s25;s26;s27;/rC:-1.7278,1.0114,0;-2.5947,1.5099,0;-.8585,2.5131,0;2.6103,1.5028,0;-.8597,1.5079,0;1.7424,-.0104,0;3.4778,-.0124,0;1.7427,.9968,0;3.483,.9962,0;-2.5935,2.5151,0;-1.7254,3.0218,0;2.6096,-.5114,0;.005,1.0056,0;.8635,-.5044,0;;5.576,2.1284,0;5.7789,1.1492,0;4.4354,-.3289,0;5.0324,.4839,0;6.7284,.8354,0;.8552,-1.5044,0;.8737,1.5068,0;4.4438,1.3027,0;-3.4604,3.0136,0;-1.7242,4.0218,0;2.6085,-1.5114,0;-.8685,-.4956,0;-1.7284,.5114,0;-3.0276,1.2598,0;-.4245,2.7613,0;2.6098,2.0028,0;5.9493,2.4611,0;5.1013,2.2854,0;4.8671,-.5811,0;4.2297,-.7846,0;5.4022,.1474,0;6.8853,1.3101,0;6.5715,.3606,0;7.2031,.6784,0;-3.893,2.7628,0;-2.1569,4.2723,0;3.0412,-1.7619,0;-.871,-.9956,0;

Duplicates ChEBI9941_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9941_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9941_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9941_s0.sdf

Formula	C₂₀H₁₆O₇
MW	368.34
InChIKey	YFDRNZOCVRPNBL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.62
logP	3.162
PSA	120.36
MR	99.303
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.42541
PM7_Total_Energy_ev	-4738.25915
PM7_Electronic_Energy_ev	-34971.82105
PM7_Dipole_Debye	1.86511
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.966
PM7_LUMO_Energy_ev	-1.118
PM7_COSMO_Area_square_ang	361.05
PM7_COSMO_Volue_cubic_ang	401.47
PM7_Electron_Affinity_ev	1.118
PM7_Ionization_Energy_ev	8.966
PM7_Energy_Gap_ev	7.848
PM7_Global_Hardness_ev	3.924
PM7_Global_Softness_ev	0.254841997961264
PM7_Chemical_Potential_ev	-5.042
PM7_Electronigativity_ev	5.042
PM7_Back_Donation_Energy_ev	-0.981
PM7_Electrophilicity_ev	3.2392665647298675
OPENEYE_Name	(2~{R})-7-(3,4-dihydroxyphenyl)-4,6-dihydroxy-2-isopropenyl-2,3-dihydrofuro[3,2-g]chromen-5-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc4c(c3O)CC(O4)C(=C)C)O)O)O
Canonical_SMILES	CC(=C)[C@H]1Cc2c(O1)cc1c(c2O)c(=O)c(c(o1)c1ccc(c(c1)O)O)O
InChI	1/C20H16O7/c1-8(2)13-6-10-14(26-13)7-15-16(17(10)23)18(24)19(25)20(27-15)9-3-4-11(21)12(22)5-9/h3-5,7,13,21-23,25H,1,6H2,2H3
InChI_3D	1S/C20H16O7/c1-8(2)13-6-10-14(26-13)7-15-16(17(10)23)18(24)19(25)20(27-15)9-3-4-11(21)12(22)5-9/h3-5,7,13,21-23,25H,1,6H2,2H3/t13-/m1/s1
AuxInfo	1/0/N:16,20,1,2,3,18,4,17,5,7,10,11,19,9,8,6,12,14,15,13,24,25,26,21,27,23,22/rA:43cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d4s6;s4d7;s2;s3d10;d6s7;s5;s6;d13s14;;d16;s7;s17s18;s17;d14;s8s13;s9s19;s10;s11;s12;s15;s1;s2;s3;s4;s16;s16;s18;s18;s19;s20;s20;s20;s24;s25;s26;s27;/rC:-1.7278,1.0114,0;-2.5947,1.5099,0;-.8585,2.5131,0;2.6103,1.5028,0;-.8597,1.5079,0;1.7424,-.0104,0;3.4778,-.0124,0;1.7427,.9968,0;3.483,.9962,0;-2.5935,2.5151,0;-1.7254,3.0218,0;2.6096,-.5114,0;.005,1.0056,0;.8635,-.5044,0;;5.576,2.1284,0;5.7789,1.1492,0;4.4354,-.3289,0;5.0324,.4839,0;6.7284,.8354,0;.8552,-1.5044,0;.8737,1.5068,0;4.4438,1.3027,0;-3.4604,3.0136,0;-1.7242,4.0218,0;2.6085,-1.5114,0;-.8685,-.4956,0;-1.7284,.5114,0;-3.0276,1.2598,0;-.4245,2.7613,0;2.6098,2.0028,0;5.9493,2.4611,0;5.1013,2.2854,0;4.8671,-.5811,0;4.2297,-.7846,0;5.4022,.1474,0;6.8853,1.3101,0;6.5715,.3606,0;7.2031,.6784,0;-3.893,2.7628,0;-2.1569,4.2723,0;3.0412,-1.7619,0;-.871,-.9956,0;
Duplicates	ChEBI9941_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9941_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9941_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9941_s0.sdf