CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178215_s0 (94352)

Formula C₂₀H₂₂O₄

MW 326.39

InChIKey ANHPMZQXTAKLGG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 3.875

PSA 58.92

MR 92.774

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.01953

PM7_Total_Energy_ev -3934.92137

PM7_Electronic_Energy_ev -30104.43874

PM7_Dipole_Debye 4.09184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.443

PM7_LUMO_Energy_ev -0.246

PM7_COSMO_Area_square_ang 341.69

PM7_COSMO_Volue_cubic_ang 392.82

PM7_Electron_Affinity_ev 0.246

PM7_Ionization_Energy_ev 8.443

PM7_Energy_Gap_ev 8.197

PM7_Global_Hardness_ev 4.0985

PM7_Global_Softness_ev 0.2439917042820544

PM7_Chemical_Potential_ev -4.3445

PM7_Electronigativity_ev 4.3445

PM7_Back_Donation_Energy_ev -1.024625

PM7_Electrophilicity_ev 2.302632700988166

OPENEYE_Name 4-[(2~{R},6~{R})-2,3,3-trimethyl-2,5,6,7-tetrahydrofuro[3,2-g]chromen-6-yl]benzene-1,3-diol

SMILES c1cc(cc(c1C2Cc3cc4c(cc3OC2)OC(C4(C)C)C)O)O

Canonical_SMILES Oc1ccc(c(c1)O)[C@@H]1COc2c(C1)cc1c(c2)O[C@@H](C1(C)C)C

InChI 1/C20H22O4/c1-11-20(2,3)16-7-12-6-13(10-23-18(12)9-19(16)24-11)15-5-4-14(21)8-17(15)22/h4-5,7-9,11,13,21-22H,6,10H2,1-3H3

InChI_3D 1S/C20H22O4/c1-11-20(2,3)16-7-12-6-13(10-23-18(12)9-19(16)24-11)15-5-4-14(21)8-17(15)22/h4-5,7-9,11,13,21-22H,6,10H2,1-3H3/t11-,13+/m1/s1

AuxInfo 1/0/N:18,19,20,2,1,13,3,5,4,14,16,7,15,11,6,8,12,9,10,17,23,24,21,22/E:(2,3)/rA:46cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s3;d4s7;s4d8;s2d5;s5d6;s7;;s6s13s14;;s8s16;s16;s17;s17;s9s14;s10s16;s11;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;/rC:.0377,-2.4128,0;-.309,-3.3508,0;2.6096,-.5114,0;2.6103,1.5028,0;-1.9382,-2.7539,0;-.6068,-1.6414,0;1.7424,-.0104,0;3.4778,-.0124,0;1.7427,.9968,0;3.483,.9962,0;-1.2937,-3.5253,0;-1.5981,-1.8081,0;.8635,-.5044,0;.005,1.0056,0;;5.0324,.4839,0;4.4354,-.3289,0;6.3389,1.6482,0;5.9464,-1.2117,0;4.024,-1.2404,0;.8737,1.5068,0;4.4438,1.3027,0;-1.6363,-4.4647,0;-2.2392,-1.0407,0;.5304,-2.3277,0;.0116,-3.7345,0;2.609,-1.0114,0;2.6098,2.0028,0;-2.4306,-2.8411,0;1.1813,-.8904,0;.5393,-.8851,0;-.4877,.9205,0;-.1651,1.4758,0;-.492,.0893,0;5.4022,.1474,0;6.6715,1.275,0;6.0062,2.0215,0;6.7121,1.9809,0;6.1986,-.78,0;5.6942,-1.6434,0;6.3781,-1.4639,0;3.5683,-1.0347,0;4.4797,-1.4461,0;3.8183,-1.6961,0;-2.1288,-4.5512,0;-2.0672,-.5712,0;

Duplicates ChEBI178215_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178215_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178215_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178215_s0.sdf

Formula	C₂₀H₂₂O₄
MW	326.39
InChIKey	ANHPMZQXTAKLGG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	3.875
PSA	58.92
MR	92.774
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.01953
PM7_Total_Energy_ev	-3934.92137
PM7_Electronic_Energy_ev	-30104.43874
PM7_Dipole_Debye	4.09184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.443
PM7_LUMO_Energy_ev	-0.246
PM7_COSMO_Area_square_ang	341.69
PM7_COSMO_Volue_cubic_ang	392.82
PM7_Electron_Affinity_ev	0.246
PM7_Ionization_Energy_ev	8.443
PM7_Energy_Gap_ev	8.197
PM7_Global_Hardness_ev	4.0985
PM7_Global_Softness_ev	0.2439917042820544
PM7_Chemical_Potential_ev	-4.3445
PM7_Electronigativity_ev	4.3445
PM7_Back_Donation_Energy_ev	-1.024625
PM7_Electrophilicity_ev	2.302632700988166
OPENEYE_Name	4-[(2~{R},6~{R})-2,3,3-trimethyl-2,5,6,7-tetrahydrofuro[3,2-g]chromen-6-yl]benzene-1,3-diol
SMILES	c1cc(cc(c1C2Cc3cc4c(cc3OC2)OC(C4(C)C)C)O)O
Canonical_SMILES	Oc1ccc(c(c1)O)[C@@H]1COc2c(C1)cc1c(c2)O[C@@H](C1(C)C)C
InChI	1/C20H22O4/c1-11-20(2,3)16-7-12-6-13(10-23-18(12)9-19(16)24-11)15-5-4-14(21)8-17(15)22/h4-5,7-9,11,13,21-22H,6,10H2,1-3H3
InChI_3D	1S/C20H22O4/c1-11-20(2,3)16-7-12-6-13(10-23-18(12)9-19(16)24-11)15-5-4-14(21)8-17(15)22/h4-5,7-9,11,13,21-22H,6,10H2,1-3H3/t11-,13+/m1/s1
AuxInfo	1/0/N:18,19,20,2,1,13,3,5,4,14,16,7,15,11,6,8,12,9,10,17,23,24,21,22/E:(2,3)/rA:46cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s3;d4s7;s4d8;s2d5;s5d6;s7;;s6s13s14;;s8s16;s16;s17;s17;s9s14;s10s16;s11;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;/rC:.0377,-2.4128,0;-.309,-3.3508,0;2.6096,-.5114,0;2.6103,1.5028,0;-1.9382,-2.7539,0;-.6068,-1.6414,0;1.7424,-.0104,0;3.4778,-.0124,0;1.7427,.9968,0;3.483,.9962,0;-1.2937,-3.5253,0;-1.5981,-1.8081,0;.8635,-.5044,0;.005,1.0056,0;;5.0324,.4839,0;4.4354,-.3289,0;6.3389,1.6482,0;5.9464,-1.2117,0;4.024,-1.2404,0;.8737,1.5068,0;4.4438,1.3027,0;-1.6363,-4.4647,0;-2.2392,-1.0407,0;.5304,-2.3277,0;.0116,-3.7345,0;2.609,-1.0114,0;2.6098,2.0028,0;-2.4306,-2.8411,0;1.1813,-.8904,0;.5393,-.8851,0;-.4877,.9205,0;-.1651,1.4758,0;-.492,.0893,0;5.4022,.1474,0;6.6715,1.275,0;6.0062,2.0215,0;6.7121,1.9809,0;6.1986,-.78,0;5.6942,-1.6434,0;6.3781,-1.4639,0;3.5683,-1.0347,0;4.4797,-1.4461,0;3.8183,-1.6961,0;-2.1288,-4.5512,0;-2.0672,-.5712,0;
Duplicates	ChEBI178215_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178215_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178215_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178215_s0.sdf