CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178385 (94522)

Formula C₁₁H₈O₅

MW 220.18

InChIKey GDJFGAQXNUYMPM-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 -119.31715

PM7_Total_Energy_ev -2933.29213

PM7_Electronic_Energy_ev -16684.56514

PM7_Dipole_Debye 5.75089

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.141

PM7_LUMO_Energy_ev -1.187

PM7_COSMO_Area_square_ang 220.61

PM7_COSMO_Volue_cubic_ang 229.4

PM7_Electron_Affinity_ev 1.187

PM7_Ionization_Energy_ev 9.141

PM7_Energy_Gap_ev 7.954

PM7_Global_Hardness_ev 3.977

PM7_Global_Softness_ev 0.25144581342720645

PM7_Chemical_Potential_ev -5.164

PM7_Electronigativity_ev 5.164

PM7_Back_Donation_Energy_ev -0.99425

PM7_Electrophilicity_ev 3.352639678149359

OPENEYE_Name 4-methoxy-[1,3]dioxolo[4,5-g]chromen-6-one

SMILES c1c2c(c(c3c1OCO3)OC)oc(=O)cc2

Canonical_SMILES COc1c2OCOc2cc2c1oc(=O)cc2

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

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

AuxInfo 1/0/N:11,7,8,1,10,2,3,9,4,5,6,12,16,14,15,13/rA:24nCCCCCCCCCCCOOOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s2;d7;s8;;;d9;s4s9;s3s10;s5s10;s6s11;s1;s7;s8;s10;s10;s11;s11;s11;/rC:2.6012,.5067,0;1.7357,0,0;3.4726,-.0003,0;1.7371,-1.0057,0;3.4722,-1.0081,0;2.6037,-1.5046,0;.8679,.5078,0;;0,-1.0057,0;5.0234,-.5047,0;3.4675,-3.0059,0;-.8653,-1.5069,0;.8679,-1.5035,0;4.4313,.3108,0;4.4307,-1.3199,0;2.6022,-2.5046,0;2.6005,1.0067,0;.8679,1.0078,0;-.4337,.2487,0;5.3951,-.1703,0;5.3949,-.8394,0;3.7181,-2.5733,0;3.2168,-3.4385,0;3.9001,-3.2566,0;

Duplicates ChEBI178385

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178385.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178385.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178385.sdf

Formula	C₁₁H₈O₅
MW	220.18
InChIKey	GDJFGAQXNUYMPM-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	-119.31715
PM7_Total_Energy_ev	-2933.29213
PM7_Electronic_Energy_ev	-16684.56514
PM7_Dipole_Debye	5.75089
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.141
PM7_LUMO_Energy_ev	-1.187
PM7_COSMO_Area_square_ang	220.61
PM7_COSMO_Volue_cubic_ang	229.4
PM7_Electron_Affinity_ev	1.187
PM7_Ionization_Energy_ev	9.141
PM7_Energy_Gap_ev	7.954
PM7_Global_Hardness_ev	3.977
PM7_Global_Softness_ev	0.25144581342720645
PM7_Chemical_Potential_ev	-5.164
PM7_Electronigativity_ev	5.164
PM7_Back_Donation_Energy_ev	-0.99425
PM7_Electrophilicity_ev	3.352639678149359
OPENEYE_Name	4-methoxy-[1,3]dioxolo[4,5-g]chromen-6-one
SMILES	c1c2c(c(c3c1OCO3)OC)oc(=O)cc2
Canonical_SMILES	COc1c2OCOc2cc2c1oc(=O)cc2
InChI	1/C11H8O5/c1-13-11-9-6(2-3-8(12)16-9)4-7-10(11)15-5-14-7/h2-4H,5H2,1H3
InChI_3D	1S/C11H8O5/c1-13-11-9-6(2-3-8(12)16-9)4-7-10(11)15-5-14-7/h2-4H,5H2,1H3
AuxInfo	1/0/N:11,7,8,1,10,2,3,9,4,5,6,12,16,14,15,13/rA:24nCCCCCCCCCCCOOOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s2;d7;s8;;;d9;s4s9;s3s10;s5s10;s6s11;s1;s7;s8;s10;s10;s11;s11;s11;/rC:2.6012,.5067,0;1.7357,0,0;3.4726,-.0003,0;1.7371,-1.0057,0;3.4722,-1.0081,0;2.6037,-1.5046,0;.8679,.5078,0;;0,-1.0057,0;5.0234,-.5047,0;3.4675,-3.0059,0;-.8653,-1.5069,0;.8679,-1.5035,0;4.4313,.3108,0;4.4307,-1.3199,0;2.6022,-2.5046,0;2.6005,1.0067,0;.8679,1.0078,0;-.4337,.2487,0;5.3951,-.1703,0;5.3949,-.8394,0;3.7181,-2.5733,0;3.2168,-3.4385,0;3.9001,-3.2566,0;
Duplicates	ChEBI178385
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178385.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178385.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178385.sdf