CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193523_s0 (106851)

Formula C₁₈H₁₈O₆

MW 330.34

InChIKey HNFKNTYFKVUHNM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

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 2.54

logP 2.9897

PSA 66.38

MR 85.2888

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.54821

PM7_Total_Energy_ev -4223.53966

PM7_Electronic_Energy_ev -31446.49699

PM7_Dipole_Debye 3.01764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.433

PM7_LUMO_Energy_ev -0.027

PM7_COSMO_Area_square_ang 330.46

PM7_COSMO_Volue_cubic_ang 371.13

PM7_Electron_Affinity_ev 0.027

PM7_Ionization_Energy_ev 8.433

PM7_Energy_Gap_ev 8.406

PM7_Global_Hardness_ev 4.203

PM7_Global_Softness_ev 0.23792529145848204

PM7_Chemical_Potential_ev -4.23

PM7_Electronigativity_ev 4.23

PM7_Back_Donation_Energy_ev -1.05075

PM7_Electrophilicity_ev 2.128586723768737

OPENEYE_Name (6~{R},8~{R})-9-methoxy-6-(2-methoxyphenyl)-7,8-dihydro-6~{H}-[1,3]dioxolo[4,5-g]chromen-8-ol

SMILES c1ccc(c(c1)C2CC(c3c(cc4c(c3OC)OCO4)O2)O)OC

Canonical_SMILES COc1ccccc1[C@H]1C[C@@H](O)c2c(O1)cc1c(c2OC)OCO1

InChI 1/C18H18O6/c1-20-12-6-4-3-5-10(12)13-7-11(19)16-14(24-13)8-15-17(18(16)21-2)23-9-22-15/h3-6,8,11,13,19H,7,9H2,1-2H3

InChI_3D 1S/C18H18O6/c1-20-12-6-4-3-5-10(12)13-7-11(19)16-14(24-13)8-15-17(18(16)21-2)23-9-22-15/h3-6,8,11,13,19H,7,9H2,1-2H3/t11-,13-/m1/s1

AuxInfo 1/0/N:17,18,1,2,3,4,13,5,14,6,16,11,15,8,9,7,10,12,22,23,24,19,20,21/rA:42cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;;d5s7;s5;d9;d4s6;d7s10;;;s6s13;s7s13;;;s9s14;s10s14;s8s15;s16;s11s17;s12s18;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s22;/rC:-.0306,-3.6533,0;-1.0141,-3.8346,0;.3096,-2.7129,0;-1.6639,-3.0677,0;2.6037,-1.5046,0;-.3402,-1.946,0;1.7357,0,0;1.7371,-1.0057,0;3.4722,-1.0081,0;3.4726,-.0003,0;-1.3303,-2.1195,0;2.6012,.5067,0;;5.0234,-.5047,0;0,-1.0057,0;.8679,.5078,0;-2.9607,-1.535,0;1.7332,2.0055,0;4.4307,-1.3199,0;4.4313,.3108,0;.8679,-1.5035,0;-.2595,1.8462,0;-1.9768,-1.3566,0;2.5999,1.5067,0;.2927,-4.0348,0;-1.1821,-4.3055,0;.8017,-2.6244,0;-2.1556,-3.1584,0;2.6029,-2.0046,0;-.4922,-.0878,0;-.1728,.4692,0;5.3951,-.1703,0;5.3949,-.8394,0;-.4925,-.9193,0;1.19,.8902,0;-3.05,-1.0431,0;-2.8715,-2.027,0;-3.4527,-1.6242,0;1.4837,1.5722,0;1.9826,2.4389,0;1.2998,2.2549,0;-.0894,2.3164,0;

Duplicates ChEBI193523_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193523_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193523_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193523_s0.sdf

Formula	C₁₈H₁₈O₆
MW	330.34
InChIKey	HNFKNTYFKVUHNM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
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	2.54
logP	2.9897
PSA	66.38
MR	85.2888
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.54821
PM7_Total_Energy_ev	-4223.53966
PM7_Electronic_Energy_ev	-31446.49699
PM7_Dipole_Debye	3.01764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.433
PM7_LUMO_Energy_ev	-0.027
PM7_COSMO_Area_square_ang	330.46
PM7_COSMO_Volue_cubic_ang	371.13
PM7_Electron_Affinity_ev	0.027
PM7_Ionization_Energy_ev	8.433
PM7_Energy_Gap_ev	8.406
PM7_Global_Hardness_ev	4.203
PM7_Global_Softness_ev	0.23792529145848204
PM7_Chemical_Potential_ev	-4.23
PM7_Electronigativity_ev	4.23
PM7_Back_Donation_Energy_ev	-1.05075
PM7_Electrophilicity_ev	2.128586723768737
OPENEYE_Name	(6~{R},8~{R})-9-methoxy-6-(2-methoxyphenyl)-7,8-dihydro-6~{H}-[1,3]dioxolo[4,5-g]chromen-8-ol
SMILES	c1ccc(c(c1)C2CC(c3c(cc4c(c3OC)OCO4)O2)O)OC
Canonical_SMILES	COc1ccccc1[C@H]1C[C@@H](O)c2c(O1)cc1c(c2OC)OCO1
InChI	1/C18H18O6/c1-20-12-6-4-3-5-10(12)13-7-11(19)16-14(24-13)8-15-17(18(16)21-2)23-9-22-15/h3-6,8,11,13,19H,7,9H2,1-2H3
InChI_3D	1S/C18H18O6/c1-20-12-6-4-3-5-10(12)13-7-11(19)16-14(24-13)8-15-17(18(16)21-2)23-9-22-15/h3-6,8,11,13,19H,7,9H2,1-2H3/t11-,13-/m1/s1
AuxInfo	1/0/N:17,18,1,2,3,4,13,5,14,6,16,11,15,8,9,7,10,12,22,23,24,19,20,21/rA:42cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;;d5s7;s5;d9;d4s6;d7s10;;;s6s13;s7s13;;;s9s14;s10s14;s8s15;s16;s11s17;s12s18;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s22;/rC:-.0306,-3.6533,0;-1.0141,-3.8346,0;.3096,-2.7129,0;-1.6639,-3.0677,0;2.6037,-1.5046,0;-.3402,-1.946,0;1.7357,0,0;1.7371,-1.0057,0;3.4722,-1.0081,0;3.4726,-.0003,0;-1.3303,-2.1195,0;2.6012,.5067,0;;5.0234,-.5047,0;0,-1.0057,0;.8679,.5078,0;-2.9607,-1.535,0;1.7332,2.0055,0;4.4307,-1.3199,0;4.4313,.3108,0;.8679,-1.5035,0;-.2595,1.8462,0;-1.9768,-1.3566,0;2.5999,1.5067,0;.2927,-4.0348,0;-1.1821,-4.3055,0;.8017,-2.6244,0;-2.1556,-3.1584,0;2.6029,-2.0046,0;-.4922,-.0878,0;-.1728,.4692,0;5.3951,-.1703,0;5.3949,-.8394,0;-.4925,-.9193,0;1.19,.8902,0;-3.05,-1.0431,0;-2.8715,-2.027,0;-3.4527,-1.6242,0;1.4837,1.5722,0;1.9826,2.4389,0;1.2998,2.2549,0;-.0894,2.3164,0;
Duplicates	ChEBI193523_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193523_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193523_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193523_s0.sdf