CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27679 (7756)

Formula C₁₈H₁₆O₆

MW 328.32

InChIKey IHPVFYLOGNNZLA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 3.139

PSA 63.22

MR 84.5485

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.11792

PM7_Total_Energy_ev -4196.40421

PM7_Electronic_Energy_ev -30651.70654

PM7_Dipole_Debye 3.62525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.79

PM7_LUMO_Energy_ev -0.6

PM7_COSMO_Area_square_ang 324.52

PM7_COSMO_Volue_cubic_ang 361.76

PM7_Electron_Affinity_ev 0.6

PM7_Ionization_Energy_ev 8.79

PM7_Energy_Gap_ev 8.19

PM7_Global_Hardness_ev 4.095

PM7_Global_Softness_ev 0.2442002442002442

PM7_Chemical_Potential_ev -4.695

PM7_Electronigativity_ev 4.695

PM7_Back_Donation_Energy_ev -1.02375

PM7_Electrophilicity_ev 2.6914560439560438

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

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

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

InChI 1/C18H16O6/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/h3-6,8,13H,7,9H2,1-2H3

InChI_3D 1S/C18H16O6/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/h3-6,8,13H,7,9H2,1-2H3/t13-/m0/s1

AuxInfo 1/0/N:17,18,1,2,3,4,14,5,15,7,13,11,16,8,9,6,10,12,19,23,24,20,21,22/rA:40cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;s5;d9;d4s7;d6s10;s6;s13;;s7s14;;;d13;s9s15;s10s15;s8s16;s11s17;s12s18;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;/rC:-.0306,-3.6533,0;-1.0141,-3.8346,0;.3096,-2.7129,0;-1.6639,-3.0677,0;2.6037,-1.5046,0;1.7357,0,0;-.3402,-1.946,0;1.7371,-1.0057,0;3.4722,-1.0081,0;3.4726,-.0003,0;-1.3303,-2.1195,0;2.6012,.5067,0;.8679,.5078,0;;5.0234,-.5047,0;0,-1.0057,0;-2.9607,-1.535,0;3.4652,2.0079,0;.8679,1.5078,0;4.4307,-1.3199,0;4.4313,.3108,0;.8679,-1.5035,0;-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;-3.05,-1.0431,0;-2.8715,-2.027,0;-3.4527,-1.6242,0;3.2146,2.4405,0;3.8979,2.2585,0;3.7158,1.5752,0;

Duplicates ChEBI27679

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27679.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27679.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27679.sdf

Formula	C₁₈H₁₆O₆
MW	328.32
InChIKey	IHPVFYLOGNNZLA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	3.139
PSA	63.22
MR	84.5485
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.11792
PM7_Total_Energy_ev	-4196.40421
PM7_Electronic_Energy_ev	-30651.70654
PM7_Dipole_Debye	3.62525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.79
PM7_LUMO_Energy_ev	-0.6
PM7_COSMO_Area_square_ang	324.52
PM7_COSMO_Volue_cubic_ang	361.76
PM7_Electron_Affinity_ev	0.6
PM7_Ionization_Energy_ev	8.79
PM7_Energy_Gap_ev	8.19
PM7_Global_Hardness_ev	4.095
PM7_Global_Softness_ev	0.2442002442002442
PM7_Chemical_Potential_ev	-4.695
PM7_Electronigativity_ev	4.695
PM7_Back_Donation_Energy_ev	-1.02375
PM7_Electrophilicity_ev	2.6914560439560438
OPENEYE_Name	(6~{S})-9-methoxy-6-(2-methoxyphenyl)-6,7-dihydro-[1,3]dioxolo[4,5-g]chromen-8-one
SMILES	c1ccc(c(c1)C2CC(=O)c3c(cc4c(c3OC)OCO4)O2)OC
Canonical_SMILES	COc1ccccc1[C@@H]1CC(=O)c2c(O1)cc1c(c2OC)OCO1
InChI	1/C18H16O6/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/h3-6,8,13H,7,9H2,1-2H3
InChI_3D	1S/C18H16O6/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/h3-6,8,13H,7,9H2,1-2H3/t13-/m0/s1
AuxInfo	1/0/N:17,18,1,2,3,4,14,5,15,7,13,11,16,8,9,6,10,12,19,23,24,20,21,22/rA:40cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;s5;d9;d4s7;d6s10;s6;s13;;s7s14;;;d13;s9s15;s10s15;s8s16;s11s17;s12s18;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;/rC:-.0306,-3.6533,0;-1.0141,-3.8346,0;.3096,-2.7129,0;-1.6639,-3.0677,0;2.6037,-1.5046,0;1.7357,0,0;-.3402,-1.946,0;1.7371,-1.0057,0;3.4722,-1.0081,0;3.4726,-.0003,0;-1.3303,-2.1195,0;2.6012,.5067,0;.8679,.5078,0;;5.0234,-.5047,0;0,-1.0057,0;-2.9607,-1.535,0;3.4652,2.0079,0;.8679,1.5078,0;4.4307,-1.3199,0;4.4313,.3108,0;.8679,-1.5035,0;-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;-3.05,-1.0431,0;-2.8715,-2.027,0;-3.4527,-1.6242,0;3.2146,2.4405,0;3.8979,2.2585,0;3.7158,1.5752,0;
Duplicates	ChEBI27679
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27679.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27679.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27679.sdf