CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192287 (105920)

Formula C₁₆H₁₄O₇

MW 318.28

InChIKey TURYTCNCTQTGRQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.77

logP 2.1848

PSA 95.2

MR 81.1135

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.95484

PM7_Total_Energy_ev -4219.88625

PM7_Electronic_Energy_ev -29520.49983

PM7_Dipole_Debye 6.27565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.077

PM7_LUMO_Energy_ev -0.962

PM7_COSMO_Area_square_ang 311

PM7_COSMO_Volue_cubic_ang 340.2

PM7_Electron_Affinity_ev 0.962

PM7_Ionization_Energy_ev 9.077

PM7_Energy_Gap_ev 8.115

PM7_Global_Hardness_ev 4.0575

PM7_Global_Softness_ev 0.24645717806531114

PM7_Chemical_Potential_ev -5.0195

PM7_Electronigativity_ev 5.0195

PM7_Back_Donation_Energy_ev -1.014375

PM7_Electrophilicity_ev 3.104791158348737

OPENEYE_Name methyl 6-hydroxy-7-methoxy-3-methyl-10-oxo-1~{H}-pyrano[4,3-b]chromene-9-carboxylate

SMILES c1c(c2c(c(c1OC)O)oc3c(c2=O)COC(=C3)C)C(=O)OC

Canonical_SMILES COC(=O)c1cc(OC)c(c2c1c(=O)c1c(o2)C=C(OC1)C)O

InChI 1/C16H14O7/c1-7-4-10-9(6-22-7)13(17)12-8(16(19)21-3)5-11(20-2)14(18)15(12)23-10/h4-5,18H,6H2,1-3H3

InChI_3D 1S/C16H14O7/c1-7-4-10-9(6-22-7)13(17)12-8(16(19)21-3)5-11(20-2)14(18)15(12)23-10/h4-5,18H,6H2,1-3H3

AuxInfo 1/0/N:14,15,16,7,1,13,11,3,9,10,5,2,8,6,4,12,17,21,18,22,23,20,19/rA:37nCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;s4d5;;s2;s8;s7d9;d7;s3;s9;s11;;;d8;d12;s4s10;s11s13;s6;s5s15;s12s16;s1;s7;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s21;/rC:0,1.0056,0;1.7358,1.0056,0;.8679,1.5134,0;1.7371,0,0;;.8679,-.4978,0;4.3422,-.5013,0;2.6012,1.5123,0;3.4735,1.0078,0;3.4738,-.0003,0;5.2158,.0003,0;.8679,2.5134,0;4.3415,1.5149,0;6.0813,-.5006,0;-1.5129,-1.8772,0;1.7339,4.0134,0;2.5985,2.5123,0;.0019,3.0134,0;2.6038,-.4989,0;5.2154,1.0084,0;.8676,-1.4978,0;-1.5143,-.8772,0;1.7339,3.0134,0;-.4337,1.2543,0;4.3417,-1.0013,0;4.019,1.897,0;4.6627,1.8981,0;6.3318,-.0678,0;5.8309,-.9333,0;6.5141,-.751,0;-1.0129,-1.8764,0;-2.0129,-1.8779,0;-1.5122,-2.3772,0;1.2339,4.0134,0;2.2339,4.0134,0;1.7339,4.5134,0;1.3005,-1.7479,0;

Duplicates ChEBI192287

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192287.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192287.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192287.sdf

Formula	C₁₆H₁₄O₇
MW	318.28
InChIKey	TURYTCNCTQTGRQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.77
logP	2.1848
PSA	95.2
MR	81.1135
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.95484
PM7_Total_Energy_ev	-4219.88625
PM7_Electronic_Energy_ev	-29520.49983
PM7_Dipole_Debye	6.27565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.077
PM7_LUMO_Energy_ev	-0.962
PM7_COSMO_Area_square_ang	311
PM7_COSMO_Volue_cubic_ang	340.2
PM7_Electron_Affinity_ev	0.962
PM7_Ionization_Energy_ev	9.077
PM7_Energy_Gap_ev	8.115
PM7_Global_Hardness_ev	4.0575
PM7_Global_Softness_ev	0.24645717806531114
PM7_Chemical_Potential_ev	-5.0195
PM7_Electronigativity_ev	5.0195
PM7_Back_Donation_Energy_ev	-1.014375
PM7_Electrophilicity_ev	3.104791158348737
OPENEYE_Name	methyl 6-hydroxy-7-methoxy-3-methyl-10-oxo-1~{H}-pyrano[4,3-b]chromene-9-carboxylate
SMILES	c1c(c2c(c(c1OC)O)oc3c(c2=O)COC(=C3)C)C(=O)OC
Canonical_SMILES	COC(=O)c1cc(OC)c(c2c1c(=O)c1c(o2)C=C(OC1)C)O
InChI	1/C16H14O7/c1-7-4-10-9(6-22-7)13(17)12-8(16(19)21-3)5-11(20-2)14(18)15(12)23-10/h4-5,18H,6H2,1-3H3
InChI_3D	1S/C16H14O7/c1-7-4-10-9(6-22-7)13(17)12-8(16(19)21-3)5-11(20-2)14(18)15(12)23-10/h4-5,18H,6H2,1-3H3
AuxInfo	1/0/N:14,15,16,7,1,13,11,3,9,10,5,2,8,6,4,12,17,21,18,22,23,20,19/rA:37nCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;s4d5;;s2;s8;s7d9;d7;s3;s9;s11;;;d8;d12;s4s10;s11s13;s6;s5s15;s12s16;s1;s7;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s21;/rC:0,1.0056,0;1.7358,1.0056,0;.8679,1.5134,0;1.7371,0,0;;.8679,-.4978,0;4.3422,-.5013,0;2.6012,1.5123,0;3.4735,1.0078,0;3.4738,-.0003,0;5.2158,.0003,0;.8679,2.5134,0;4.3415,1.5149,0;6.0813,-.5006,0;-1.5129,-1.8772,0;1.7339,4.0134,0;2.5985,2.5123,0;.0019,3.0134,0;2.6038,-.4989,0;5.2154,1.0084,0;.8676,-1.4978,0;-1.5143,-.8772,0;1.7339,3.0134,0;-.4337,1.2543,0;4.3417,-1.0013,0;4.019,1.897,0;4.6627,1.8981,0;6.3318,-.0678,0;5.8309,-.9333,0;6.5141,-.751,0;-1.0129,-1.8764,0;-2.0129,-1.8779,0;-1.5122,-2.3772,0;1.2339,4.0134,0;2.2339,4.0134,0;1.7339,4.5134,0;1.3005,-1.7479,0;
Duplicates	ChEBI192287
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192287.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192287.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192287.sdf