CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8624_s0 (3876)

Formula C₁₅H₁₄O₆

MW 290.27

InChIKey IVVDHMXDSFGHMC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.19

logP 0.936

PSA 100.13

MR 75.9176

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.71506

PM7_Total_Energy_ev -3802.36677

PM7_Electronic_Energy_ev -25617.1298

PM7_Dipole_Debye 3.9833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.079

PM7_LUMO_Energy_ev -0.851

PM7_COSMO_Area_square_ang 285.16

PM7_COSMO_Volue_cubic_ang 314.84

PM7_Electron_Affinity_ev 0.851

PM7_Ionization_Energy_ev 9.079

PM7_Energy_Gap_ev 8.228

PM7_Global_Hardness_ev 4.114

PM7_Global_Softness_ev 0.24307243558580457

PM7_Chemical_Potential_ev -4.965

PM7_Electronigativity_ev 4.965

PM7_Back_Donation_Energy_ev -1.0285

PM7_Electrophilicity_ev 2.9960166504618377

OPENEYE_Name (8~{R})-5,8-dihydroxy-8-(hydroxymethyl)-2-methyl-9~{H}-pyrano[3,2-h][1]benzoxepin-4-one

SMILES c1c2c(c(c3c1oc(cc3=O)C)O)C=CC(CO2)(CO)O

Canonical_SMILES OC[C@@]1(O)COc2c(C=C1)c(O)c1c(c2)oc(cc1=O)C

InChI 1/C15H14O6/c1-8-4-10(17)13-12(21-8)5-11-9(14(13)18)2-3-15(19,6-16)7-20-11/h2-5,16,18-19H,6-7H2,1H3

InChI_3D 1S/C15H14O6/c1-8-4-10(17)13-12(21-8)5-11-9(14(13)18)2-3-15(19,6-16)7-20-11/h2-5,16,18-19H,6-7H2,1H3/t15-/m1/s1

AuxInfo 1/0/N:14,7,9,8,1,15,12,11,2,10,4,5,3,6,13,21,16,19,20,18,17/rA:35cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s2;;d7;s3s8;d8;;s9s12;s11;s13;d10;s5s11;s4s12;s6;s13;s15;s1;s7;s8;s9;s12;s12;s14;s14;s14;s15;s15;s19;s20;s21;/rC:;0,-1.7321,0;1.5,-.866,0;-.5,-.866,0;1,0,0;1,-1.7321,0;-.3653,-2.6629,0;3,0,0;-1.3209,-2.9577,0;2.5,-.866,0;2.5,.866,0;-2.2219,-1.3972,0;-2.1472,-2.3944,0;3,1.732,0;-3.8776,-2.1335,0;3,-1.7321,0;1.5,.866,0;-1.4888,-.717,0;1.5,-2.5981,0;-2.7865,-4.0234,0;-4.8664,-1.9845,0;-.25,.433,0;-.0253,-3.0295,0;3.5,0,0;-1.3954,-3.4521,0;-2.6997,-1.5445,0;-2.4719,-.9641,0;2.567,1.982,0;3.433,1.482,0;3.25,2.1651,0;-3.9521,-2.6279,0;-3.8031,-1.6391,0;2,-2.5981,0;-2.4748,-4.4143,0;-5.1782,-2.3754,0;

Duplicates ChEBI8624_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8624_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8624_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8624_s0.sdf

Formula	C₁₅H₁₄O₆
MW	290.27
InChIKey	IVVDHMXDSFGHMC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.19
logP	0.936
PSA	100.13
MR	75.9176
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.71506
PM7_Total_Energy_ev	-3802.36677
PM7_Electronic_Energy_ev	-25617.1298
PM7_Dipole_Debye	3.9833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.079
PM7_LUMO_Energy_ev	-0.851
PM7_COSMO_Area_square_ang	285.16
PM7_COSMO_Volue_cubic_ang	314.84
PM7_Electron_Affinity_ev	0.851
PM7_Ionization_Energy_ev	9.079
PM7_Energy_Gap_ev	8.228
PM7_Global_Hardness_ev	4.114
PM7_Global_Softness_ev	0.24307243558580457
PM7_Chemical_Potential_ev	-4.965
PM7_Electronigativity_ev	4.965
PM7_Back_Donation_Energy_ev	-1.0285
PM7_Electrophilicity_ev	2.9960166504618377
OPENEYE_Name	(8~{R})-5,8-dihydroxy-8-(hydroxymethyl)-2-methyl-9~{H}-pyrano[3,2-h][1]benzoxepin-4-one
SMILES	c1c2c(c(c3c1oc(cc3=O)C)O)C=CC(CO2)(CO)O
Canonical_SMILES	OC[C@@]1(O)COc2c(C=C1)c(O)c1c(c2)oc(cc1=O)C
InChI	1/C15H14O6/c1-8-4-10(17)13-12(21-8)5-11-9(14(13)18)2-3-15(19,6-16)7-20-11/h2-5,16,18-19H,6-7H2,1H3
InChI_3D	1S/C15H14O6/c1-8-4-10(17)13-12(21-8)5-11-9(14(13)18)2-3-15(19,6-16)7-20-11/h2-5,16,18-19H,6-7H2,1H3/t15-/m1/s1
AuxInfo	1/0/N:14,7,9,8,1,15,12,11,2,10,4,5,3,6,13,21,16,19,20,18,17/rA:35cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s2;;d7;s3s8;d8;;s9s12;s11;s13;d10;s5s11;s4s12;s6;s13;s15;s1;s7;s8;s9;s12;s12;s14;s14;s14;s15;s15;s19;s20;s21;/rC:;0,-1.7321,0;1.5,-.866,0;-.5,-.866,0;1,0,0;1,-1.7321,0;-.3653,-2.6629,0;3,0,0;-1.3209,-2.9577,0;2.5,-.866,0;2.5,.866,0;-2.2219,-1.3972,0;-2.1472,-2.3944,0;3,1.732,0;-3.8776,-2.1335,0;3,-1.7321,0;1.5,.866,0;-1.4888,-.717,0;1.5,-2.5981,0;-2.7865,-4.0234,0;-4.8664,-1.9845,0;-.25,.433,0;-.0253,-3.0295,0;3.5,0,0;-1.3954,-3.4521,0;-2.6997,-1.5445,0;-2.4719,-.9641,0;2.567,1.982,0;3.433,1.482,0;3.25,2.1651,0;-3.9521,-2.6279,0;-3.8031,-1.6391,0;2,-2.5981,0;-2.4748,-4.4143,0;-5.1782,-2.3754,0;
Duplicates	ChEBI8624_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8624_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8624_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8624_s0.sdf