CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189977 (2532129)

Formula C₁₄H₁₂O₄

MW 244.25

InChIKey GRCIKFBCHHZDDJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 1.645

PSA 59.67

MR 66.9368

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.29845

PM7_Total_Energy_ev -3061.26103

PM7_Electronic_Energy_ev -18906.85947

PM7_Dipole_Debye 6.17521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.184

PM7_LUMO_Energy_ev -0.969

PM7_COSMO_Area_square_ang 261.03

PM7_COSMO_Volue_cubic_ang 279.63

PM7_Electron_Affinity_ev 0.969

PM7_Ionization_Energy_ev 9.184

PM7_Energy_Gap_ev 8.215

PM7_Global_Hardness_ev 4.1075

PM7_Global_Softness_ev 0.24345709068776628

PM7_Chemical_Potential_ev -5.0765

PM7_Electronigativity_ev 5.0765

PM7_Back_Donation_Energy_ev -1.026875

PM7_Electrophilicity_ev 3.137048356664638

OPENEYE_Name (2~{S})-2-[1-(hydroxymethyl)vinyl]-2,3-dihydrofuro[3,2-g]chromen-7-one

SMILES c1c2c(cc3c1CC(O3)C(=C)CO)oc(=O)cc2

Canonical_SMILES OCC(=C)[C@@H]1Cc2c(O1)cc1c(c2)ccc(=O)o1

InChI 1/C14H12O4/c1-8(7-15)11-5-10-4-9-2-3-14(16)18-12(9)6-13(10)17-11/h2-4,6,11,15H,1,5,7H2

InChI_3D 1S/C14H12O4/c1-8(7-15)11-5-10-4-9-2-3-14(16)18-12(9)6-13(10)17-11/h2-4,6,11,15H,1,5,7H2/t11-/m0/s1

AuxInfo 1/0/N:10,7,8,1,12,2,14,11,3,4,13,5,6,9,18,15,17,16/rA:30cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;;d10;s4;s11s12;s11;d9;s5s9;s6s13;s14;s1;s2;s7;s8;s10;s10;s12;s12;s13;s14;s14;s18;/rC:2.6096,-.5114,0;2.6103,1.5028,0;1.7424,-.0104,0;3.4778,-.0124,0;1.7427,.9968,0;3.483,.9962,0;.8635,-.5044,0;;.005,1.0056,0;5.576,2.1284,0;5.7789,1.1492,0;4.4354,-.3289,0;5.0324,.4839,0;6.7284,.8354,0;-.8597,1.5079,0;.8737,1.5068,0;4.4438,1.3027,0;7.6779,.5215,0;2.609,-1.0114,0;2.6098,2.0028,0;.8593,-1.0044,0;-.4343,-.2478,0;5.1013,2.2854,0;5.9493,2.4611,0;4.8671,-.5811,0;4.2297,-.7846,0;5.4022,.1474,0;6.5715,.3606,0;6.8853,1.3101,0;7.7793,.0319,0;

Duplicates CHEMBL5189977

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189977.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189977.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189977.sdf

Formula	C₁₄H₁₂O₄
MW	244.25
InChIKey	GRCIKFBCHHZDDJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	1.645
PSA	59.67
MR	66.9368
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.29845
PM7_Total_Energy_ev	-3061.26103
PM7_Electronic_Energy_ev	-18906.85947
PM7_Dipole_Debye	6.17521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.184
PM7_LUMO_Energy_ev	-0.969
PM7_COSMO_Area_square_ang	261.03
PM7_COSMO_Volue_cubic_ang	279.63
PM7_Electron_Affinity_ev	0.969
PM7_Ionization_Energy_ev	9.184
PM7_Energy_Gap_ev	8.215
PM7_Global_Hardness_ev	4.1075
PM7_Global_Softness_ev	0.24345709068776628
PM7_Chemical_Potential_ev	-5.0765
PM7_Electronigativity_ev	5.0765
PM7_Back_Donation_Energy_ev	-1.026875
PM7_Electrophilicity_ev	3.137048356664638
OPENEYE_Name	(2~{S})-2-[1-(hydroxymethyl)vinyl]-2,3-dihydrofuro[3,2-g]chromen-7-one
SMILES	c1c2c(cc3c1CC(O3)C(=C)CO)oc(=O)cc2
Canonical_SMILES	OCC(=C)[C@@H]1Cc2c(O1)cc1c(c2)ccc(=O)o1
InChI	1/C14H12O4/c1-8(7-15)11-5-10-4-9-2-3-14(16)18-12(9)6-13(10)17-11/h2-4,6,11,15H,1,5,7H2
InChI_3D	1S/C14H12O4/c1-8(7-15)11-5-10-4-9-2-3-14(16)18-12(9)6-13(10)17-11/h2-4,6,11,15H,1,5,7H2/t11-/m0/s1
AuxInfo	1/0/N:10,7,8,1,12,2,14,11,3,4,13,5,6,9,18,15,17,16/rA:30cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;;d10;s4;s11s12;s11;d9;s5s9;s6s13;s14;s1;s2;s7;s8;s10;s10;s12;s12;s13;s14;s14;s18;/rC:2.6096,-.5114,0;2.6103,1.5028,0;1.7424,-.0104,0;3.4778,-.0124,0;1.7427,.9968,0;3.483,.9962,0;.8635,-.5044,0;;.005,1.0056,0;5.576,2.1284,0;5.7789,1.1492,0;4.4354,-.3289,0;5.0324,.4839,0;6.7284,.8354,0;-.8597,1.5079,0;.8737,1.5068,0;4.4438,1.3027,0;7.6779,.5215,0;2.609,-1.0114,0;2.6098,2.0028,0;.8593,-1.0044,0;-.4343,-.2478,0;5.1013,2.2854,0;5.9493,2.4611,0;4.8671,-.5811,0;4.2297,-.7846,0;5.4022,.1474,0;6.5715,.3606,0;6.8853,1.3101,0;7.7793,.0319,0;
Duplicates	CHEMBL5189977
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189977.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189977.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189977.sdf