CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178386 (94523)

Formula C₁₁H₈O₅

MW 220.18

InChIKey GHIKZCCKJTXOGO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.53

logP 1.5303

PSA 57.9

MR 55.039

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.11664

PM7_Total_Energy_ev -2933.24622

PM7_Electronic_Energy_ev -16582.81208

PM7_Dipole_Debye 5.76381

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.055

PM7_LUMO_Energy_ev -1.236

PM7_COSMO_Area_square_ang 223

PM7_COSMO_Volue_cubic_ang 229.74

PM7_Electron_Affinity_ev 1.236

PM7_Ionization_Energy_ev 9.055

PM7_Energy_Gap_ev 7.819

PM7_Global_Hardness_ev 3.9095

PM7_Global_Softness_ev 0.2557871850620284

PM7_Chemical_Potential_ev -5.1455

PM7_Electronigativity_ev 5.1455

PM7_Back_Donation_Energy_ev -0.977375

PM7_Electrophilicity_ev 3.3861325297352605

OPENEYE_Name 4-methoxy-[1,3]dioxolo[4,5-h]chromen-8-one

SMILES c1c2c(c3c(c1OC)OCO3)oc(=O)cc2

Canonical_SMILES COc1cc2ccc(=O)oc2c2c1OCO2

InChI 1/C11H8O5/c1-13-7-4-6-2-3-8(12)16-9(6)11-10(7)14-5-15-11/h2-4H,5H2,1H3

InChI_3D 1S/C11H8O5/c1-13-7-4-6-2-3-8(12)16-9(6)11-10(7)14-5-15-11/h2-4H,5H2,1H3

AuxInfo 1/0/N:11,7,8,1,10,2,6,9,3,5,4,12,16,15,14,13/rA:24nCCCCCCCCCCCOOOOOHHHHHHHH/rB:d1;s2;d3;s4;s1d5;s2;d7;s8;;;d9;s3s9;s4s10;s5s10;s6s11;s1;s7;s8;s10;s10;s11;s11;s11;/rC:2.6038,-.4989,0;1.7371,0,0;1.7358,1.0056,0;2.6012,1.5124,0;3.4726,1.0054,0;3.4748,.0022,0;.8679,-.4978,0;;0,1.0056,0;3.817,2.5999,0;4.3413,-1.4975,0;-.8675,1.5031,0;.8679,1.5134,0;2.814,2.4976,0;4.224,1.6775,0;4.341,-.4975,0;2.6037,-.9989,0;.8677,-.9978,0;-.4327,-.2506,0;3.7146,3.0893,0;4.293,2.7529,0;3.8413,-1.4977,0;4.3415,-1.9975,0;4.8413,-1.4973,0;

Duplicates ChEBI178386

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178386.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178386.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178386.sdf

Formula	C₁₁H₈O₅
MW	220.18
InChIKey	GHIKZCCKJTXOGO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.53
logP	1.5303
PSA	57.9
MR	55.039
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.11664
PM7_Total_Energy_ev	-2933.24622
PM7_Electronic_Energy_ev	-16582.81208
PM7_Dipole_Debye	5.76381
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.055
PM7_LUMO_Energy_ev	-1.236
PM7_COSMO_Area_square_ang	223
PM7_COSMO_Volue_cubic_ang	229.74
PM7_Electron_Affinity_ev	1.236
PM7_Ionization_Energy_ev	9.055
PM7_Energy_Gap_ev	7.819
PM7_Global_Hardness_ev	3.9095
PM7_Global_Softness_ev	0.2557871850620284
PM7_Chemical_Potential_ev	-5.1455
PM7_Electronigativity_ev	5.1455
PM7_Back_Donation_Energy_ev	-0.977375
PM7_Electrophilicity_ev	3.3861325297352605
OPENEYE_Name	4-methoxy-[1,3]dioxolo[4,5-h]chromen-8-one
SMILES	c1c2c(c3c(c1OC)OCO3)oc(=O)cc2
Canonical_SMILES	COc1cc2ccc(=O)oc2c2c1OCO2
InChI	1/C11H8O5/c1-13-7-4-6-2-3-8(12)16-9(6)11-10(7)14-5-15-11/h2-4H,5H2,1H3
InChI_3D	1S/C11H8O5/c1-13-7-4-6-2-3-8(12)16-9(6)11-10(7)14-5-15-11/h2-4H,5H2,1H3
AuxInfo	1/0/N:11,7,8,1,10,2,6,9,3,5,4,12,16,15,14,13/rA:24nCCCCCCCCCCCOOOOOHHHHHHHH/rB:d1;s2;d3;s4;s1d5;s2;d7;s8;;;d9;s3s9;s4s10;s5s10;s6s11;s1;s7;s8;s10;s10;s11;s11;s11;/rC:2.6038,-.4989,0;1.7371,0,0;1.7358,1.0056,0;2.6012,1.5124,0;3.4726,1.0054,0;3.4748,.0022,0;.8679,-.4978,0;;0,1.0056,0;3.817,2.5999,0;4.3413,-1.4975,0;-.8675,1.5031,0;.8679,1.5134,0;2.814,2.4976,0;4.224,1.6775,0;4.341,-.4975,0;2.6037,-.9989,0;.8677,-.9978,0;-.4327,-.2506,0;3.7146,3.0893,0;4.293,2.7529,0;3.8413,-1.4977,0;4.3415,-1.9975,0;4.8413,-1.4973,0;
Duplicates	ChEBI178386
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178386.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178386.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178386.sdf