CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3081 (1009)

Formula C₁₇H₁₂O₆

MW 312.28

InChIKey NDVRQFZUJRMKKP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 2.9029

PSA 78.13

MR 82.498

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.55602

PM7_Total_Energy_ev -4019.31248

PM7_Electronic_Energy_ev -27775.55353

PM7_Dipole_Debye 2.6384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.91

PM7_LUMO_Energy_ev -0.76

PM7_COSMO_Area_square_ang 300.59

PM7_COSMO_Volue_cubic_ang 332.67

PM7_Electron_Affinity_ev 0.76

PM7_Ionization_Energy_ev 8.91

PM7_Energy_Gap_ev 8.15

PM7_Global_Hardness_ev 4.075

PM7_Global_Softness_ev 0.24539877300613497

PM7_Chemical_Potential_ev -4.835

PM7_Electronigativity_ev 4.835

PM7_Back_Donation_Energy_ev -1.01875

PM7_Electrophilicity_ev 2.868371165644172

OPENEYE_Name 7-(2-hydroxyphenyl)-9-methoxy-[1,3]dioxolo[4,5-g]chromen-8-one

SMILES c1ccc(c(c1)c2coc3cc4c(c(c3c2=O)OC)OCO4)O

Canonical_SMILES COc1c2OCOc2cc2c1c(=O)c(co2)c1ccccc1O

InChI 1/C17H12O6/c1-20-17-14-12(6-13-16(17)23-8-22-13)21-7-10(15(14)19)9-4-2-3-5-11(9)18/h2-7,18H,8H2,1H3

InChI_3D 1S/C17H12O6/c1-20-17-14-12(6-13-16(17)23-8-22-13)21-7-10(15(14)19)9-4-2-3-5-11(9)18/h2-7,18H,8H2,1H3

AuxInfo 1/0/N:17,1,2,3,4,5,13,16,6,14,11,8,9,7,15,10,12,22,18,23,19,20,21/rA:35nCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;s1;s2;;d3;;d5s7;s5;d9;d4s6;d7s10;;s6d13;s7s14;;;d15;s8s13;s9s16;s10s16;s11;s12s17;s1;s2;s3;s4;s5;s13;s16;s16;s17;s17;s17;s22;/rC:-2.6026,1.493,0;-2.6113,2.493,0;-1.735,.9955,0;-1.7437,3.0007,0;2.6037,-.4989,0;-.8675,1.5032,0;1.7357,1.0057,0;1.7371,0,0;3.4722,-.0024,0;3.4726,1.0054,0;-.8674,2.5083,0;2.6012,1.5124,0;;0,1.0057,0;.8679,1.5135,0;5.0234,.501,0;3.4652,3.0136,0;.8679,2.5135,0;.8679,-.4978,0;4.4307,-.3142,0;4.4313,1.3165,0;-.0043,3.0134,0;2.5998,2.5124,0;-3.0341,1.2405,0;-3.0461,2.7398,0;-1.7328,.4955,0;-1.7481,3.5006,0;2.6029,-.9989,0;-.4327,-.2506,0;5.3951,.8354,0;5.3949,.1663,0;3.2146,3.4462,0;3.7158,2.5809,0;3.8979,3.2642,0;-.0072,3.5134,0;

Duplicates ChEBI3081

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3081.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3081.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3081.sdf

Formula	C₁₇H₁₂O₆
MW	312.28
InChIKey	NDVRQFZUJRMKKP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	2.9029
PSA	78.13
MR	82.498
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.55602
PM7_Total_Energy_ev	-4019.31248
PM7_Electronic_Energy_ev	-27775.55353
PM7_Dipole_Debye	2.6384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.91
PM7_LUMO_Energy_ev	-0.76
PM7_COSMO_Area_square_ang	300.59
PM7_COSMO_Volue_cubic_ang	332.67
PM7_Electron_Affinity_ev	0.76
PM7_Ionization_Energy_ev	8.91
PM7_Energy_Gap_ev	8.15
PM7_Global_Hardness_ev	4.075
PM7_Global_Softness_ev	0.24539877300613497
PM7_Chemical_Potential_ev	-4.835
PM7_Electronigativity_ev	4.835
PM7_Back_Donation_Energy_ev	-1.01875
PM7_Electrophilicity_ev	2.868371165644172
OPENEYE_Name	7-(2-hydroxyphenyl)-9-methoxy-[1,3]dioxolo[4,5-g]chromen-8-one
SMILES	c1ccc(c(c1)c2coc3cc4c(c(c3c2=O)OC)OCO4)O
Canonical_SMILES	COc1c2OCOc2cc2c1c(=O)c(co2)c1ccccc1O
InChI	1/C17H12O6/c1-20-17-14-12(6-13-16(17)23-8-22-13)21-7-10(15(14)19)9-4-2-3-5-11(9)18/h2-7,18H,8H2,1H3
InChI_3D	1S/C17H12O6/c1-20-17-14-12(6-13-16(17)23-8-22-13)21-7-10(15(14)19)9-4-2-3-5-11(9)18/h2-7,18H,8H2,1H3
AuxInfo	1/0/N:17,1,2,3,4,5,13,16,6,14,11,8,9,7,15,10,12,22,18,23,19,20,21/rA:35nCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;s1;s2;;d3;;d5s7;s5;d9;d4s6;d7s10;;s6d13;s7s14;;;d15;s8s13;s9s16;s10s16;s11;s12s17;s1;s2;s3;s4;s5;s13;s16;s16;s17;s17;s17;s22;/rC:-2.6026,1.493,0;-2.6113,2.493,0;-1.735,.9955,0;-1.7437,3.0007,0;2.6037,-.4989,0;-.8675,1.5032,0;1.7357,1.0057,0;1.7371,0,0;3.4722,-.0024,0;3.4726,1.0054,0;-.8674,2.5083,0;2.6012,1.5124,0;;0,1.0057,0;.8679,1.5135,0;5.0234,.501,0;3.4652,3.0136,0;.8679,2.5135,0;.8679,-.4978,0;4.4307,-.3142,0;4.4313,1.3165,0;-.0043,3.0134,0;2.5998,2.5124,0;-3.0341,1.2405,0;-3.0461,2.7398,0;-1.7328,.4955,0;-1.7481,3.5006,0;2.6029,-.9989,0;-.4327,-.2506,0;5.3951,.8354,0;5.3949,.1663,0;3.2146,3.4462,0;3.7158,2.5809,0;3.8979,3.2642,0;-.0072,3.5134,0;
Duplicates	ChEBI3081
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3081.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3081.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3081.sdf