CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184929_s0 (99620)

Formula C₁₉H₁₆O₆

MW 340.33

InChIKey DORQFPCYGCVJIH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 3.3797

PSA 70.29

MR 88.5688

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.37269

PM7_Total_Energy_ev -4318.90143

PM7_Electronic_Energy_ev -31896.02751

PM7_Dipole_Debye 4.21412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.586

PM7_LUMO_Energy_ev -0.466

PM7_COSMO_Area_square_ang 329.42

PM7_COSMO_Volue_cubic_ang 370.23

PM7_Electron_Affinity_ev 0.466

PM7_Ionization_Energy_ev 8.586

PM7_Energy_Gap_ev 8.12

PM7_Global_Hardness_ev 4.06

PM7_Global_Softness_ev 0.24630541871921183

PM7_Chemical_Potential_ev -4.526

PM7_Electronigativity_ev 4.526

PM7_Back_Donation_Energy_ev -1.015

PM7_Electrophilicity_ev 2.5227433497536946

OPENEYE_Name (5~{S},6~{R})-6-(6-methoxy-1,3-benzodioxol-5-yl)-6,7-dihydro-5~{H}-furo[3,2-g]chromen-5-ol

SMILES c1coc2c1cc3c(c2)OCC(C3O)c4cc5c(cc4OC)OCO5

Canonical_SMILES COc1cc2OCOc2cc1[C@@H]1COc2c([C@H]1O)cc1c(c2)occ1

InChI 1/C19H16O6/c1-21-15-7-18-17(24-9-25-18)5-11(15)13-8-23-16-6-14-10(2-3-22-14)4-12(16)19(13)20/h2-7,13,19-20H,8-9H2,1H3

InChI_3D 1S/C19H16O6/c1-21-15-7-18-17(24-9-25-18)5-11(15)13-8-23-16-6-14-10(2-3-22-14)4-12(16)19(13)20/h2-7,13,19-20H,8-9H2,1H3/t13-,19+/m0/s1

AuxInfo 1/0/N:19,1,6,2,3,4,5,15,16,7,9,8,17,10,14,12,11,13,18,24,25,20,21,22,23/rA:41cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:;;;;d1;s1d2;s2;d3;d4s7;s3;s4d8;s5d11;d5s9;;;s9s15;s8s17;;s6s10;s12s15;s11s16;s13s16;s18;s14s19;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s18;s19;s19;s19;s24;/rC:4.4354,-.3289,0;2.6096,-.5114,0;.298,-1.7097,0;2.6103,1.5028,0;-1.6857,-2.0433,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;-.3468,-.938,0;3.483,.9962,0;-.0589,-2.6499,0;1.7427,.9968,0;-1.0521,-2.8169,0;-1.3386,-1.1047,0;.005,1.0056,0;-.2986,-4.2618,0;;.8635,-.5044,0;-2.9623,-.5017,0;4.4438,1.3027,0;.8737,1.5068,0;.4066,-3.5429,0;-1.2002,-3.8131,0;1.9757,-1.8555,0;-1.9764,-.3345,0;4.5875,-.8052,0;2.609,-1.0114,0;.7911,-1.6268,0;2.6098,2.0028,0;-2.1788,-2.1259,0;5.5324,.4813,0;-.4877,.9205,0;-.1651,1.4758,0;.093,-4.5727,0;-.5669,-4.6837,0;-.492,.0893,0;.5393,-.8851,0;-2.8787,-.9947,0;-3.0459,-.0087,0;-3.4553,-.5853,0;1.8003,-2.3237,0;

Duplicates ChEBI184929_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184929_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184929_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184929_s0.sdf

Formula	C₁₉H₁₆O₆
MW	340.33
InChIKey	DORQFPCYGCVJIH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	3.3797
PSA	70.29
MR	88.5688
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.37269
PM7_Total_Energy_ev	-4318.90143
PM7_Electronic_Energy_ev	-31896.02751
PM7_Dipole_Debye	4.21412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.586
PM7_LUMO_Energy_ev	-0.466
PM7_COSMO_Area_square_ang	329.42
PM7_COSMO_Volue_cubic_ang	370.23
PM7_Electron_Affinity_ev	0.466
PM7_Ionization_Energy_ev	8.586
PM7_Energy_Gap_ev	8.12
PM7_Global_Hardness_ev	4.06
PM7_Global_Softness_ev	0.24630541871921183
PM7_Chemical_Potential_ev	-4.526
PM7_Electronigativity_ev	4.526
PM7_Back_Donation_Energy_ev	-1.015
PM7_Electrophilicity_ev	2.5227433497536946
OPENEYE_Name	(5~{S},6~{R})-6-(6-methoxy-1,3-benzodioxol-5-yl)-6,7-dihydro-5~{H}-furo[3,2-g]chromen-5-ol
SMILES	c1coc2c1cc3c(c2)OCC(C3O)c4cc5c(cc4OC)OCO5
Canonical_SMILES	COc1cc2OCOc2cc1[C@@H]1COc2c([C@H]1O)cc1c(c2)occ1
InChI	1/C19H16O6/c1-21-15-7-18-17(24-9-25-18)5-11(15)13-8-23-16-6-14-10(2-3-22-14)4-12(16)19(13)20/h2-7,13,19-20H,8-9H2,1H3
InChI_3D	1S/C19H16O6/c1-21-15-7-18-17(24-9-25-18)5-11(15)13-8-23-16-6-14-10(2-3-22-14)4-12(16)19(13)20/h2-7,13,19-20H,8-9H2,1H3/t13-,19+/m0/s1
AuxInfo	1/0/N:19,1,6,2,3,4,5,15,16,7,9,8,17,10,14,12,11,13,18,24,25,20,21,22,23/rA:41cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:;;;;d1;s1d2;s2;d3;d4s7;s3;s4d8;s5d11;d5s9;;;s9s15;s8s17;;s6s10;s12s15;s11s16;s13s16;s18;s14s19;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s18;s19;s19;s19;s24;/rC:4.4354,-.3289,0;2.6096,-.5114,0;.298,-1.7097,0;2.6103,1.5028,0;-1.6857,-2.0433,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;-.3468,-.938,0;3.483,.9962,0;-.0589,-2.6499,0;1.7427,.9968,0;-1.0521,-2.8169,0;-1.3386,-1.1047,0;.005,1.0056,0;-.2986,-4.2618,0;;.8635,-.5044,0;-2.9623,-.5017,0;4.4438,1.3027,0;.8737,1.5068,0;.4066,-3.5429,0;-1.2002,-3.8131,0;1.9757,-1.8555,0;-1.9764,-.3345,0;4.5875,-.8052,0;2.609,-1.0114,0;.7911,-1.6268,0;2.6098,2.0028,0;-2.1788,-2.1259,0;5.5324,.4813,0;-.4877,.9205,0;-.1651,1.4758,0;.093,-4.5727,0;-.5669,-4.6837,0;-.492,.0893,0;.5393,-.8851,0;-2.8787,-.9947,0;-3.0459,-.0087,0;-3.4553,-.5853,0;1.8003,-2.3237,0;
Duplicates	ChEBI184929_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184929_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184929_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184929_s0.sdf