CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4360 (1713)

Formula C₁₈H₁₄O₄

MW 294.31

InChIKey WTSFSOWKXDTLJX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 3.836

PSA 59.67

MR 86.134

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.81099

PM7_Total_Energy_ev -3580.50954

PM7_Electronic_Energy_ev -25488.92892

PM7_Dipole_Debye 5.52125

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.838

PM7_LUMO_Energy_ev -1.182

PM7_COSMO_Area_square_ang 297.04

PM7_COSMO_Volue_cubic_ang 329.71

PM7_Electron_Affinity_ev 1.182

PM7_Ionization_Energy_ev 8.838

PM7_Energy_Gap_ev 7.656

PM7_Global_Hardness_ev 3.828

PM7_Global_Softness_ev 0.2612330198537095

PM7_Chemical_Potential_ev -5.01

PM7_Electronigativity_ev 5.01

PM7_Back_Donation_Energy_ev -0.957

PM7_Electrophilicity_ev 3.278487460815047

OPENEYE_Name 8-hydroxy-2,2-dimethyl-pyrano[3,2-c]xanthen-7-one

SMILES c1cc2c(c(c1)O)c(=O)c3ccc4c(c3o2)OC(C=C4)(C)C

Canonical_SMILES Oc1cccc2c1c(=O)c1c(o2)c2OC(C)(C)C=Cc2cc1

InChI 1/C18H14O4/c1-18(2)9-8-10-6-7-11-15(20)14-12(19)4-3-5-13(14)21-17(11)16(10)22-18/h3-9,19H,1-2H3

InChI_3D 1S/C18H14O4/c1-18(2)9-8-10-6-7-11-15(20)14-12(19)4-3-5-13(14)21-17(11)16(10)22-18/h3-9,19H,1-2H3

AuxInfo 1/0/N:17,18,1,5,4,2,3,13,14,6,7,12,9,8,15,10,11,16,22,19,20,21/E:(1,2)/rA:36nCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4d8;d6;d7s10;d5s8;s6;d13;s7s8;s14;s16;s16;d15;s9s11;s10s16;s12;s1;s2;s3;s4;s5;s13;s14;s17;s17;s17;s18;s18;s18;s22;/rC:-6.1156,-1.4914,0;-.8964,-2.5132,0;-1.771,-3.0096,0;-5.2449,-.9818,0;-6.1156,-2.5002,0;-.8877,-1.5106,0;-2.6355,-2.5051,0;-4.3785,-2.5002,0;-4.3742,-1.4914,0;-1.7617,-.9968,0;-2.6308,-1.4988,0;-5.2449,-2.9996,0;-.0106,-1.0132,0;;-3.5117,-3.0056,0;-.874,.5136,0;-1.9866,1.8644,0;.2621,1.8447,0;-3.5161,-4.0056,0;-3.5031,-.9878,0;-1.7588,.0143,0;-5.2438,-3.9996,0;-6.5494,-1.2427,0;-.4654,-2.7667,0;-1.774,-3.5096,0;-5.2449,-.4818,0;-6.5483,-2.7508,0;.4201,-1.2671,0;.4353,.2461,0;-2.3725,1.5465,0;-1.6007,2.1823,0;-2.3045,2.2503,0;-.1182,2.1693,0;.6424,1.5201,0;.5867,2.225,0;-4.8105,-4.2491,0;

Duplicates ChEBI4360

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4360.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4360.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4360.sdf

Formula	C₁₈H₁₄O₄
MW	294.31
InChIKey	WTSFSOWKXDTLJX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	3.836
PSA	59.67
MR	86.134
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.81099
PM7_Total_Energy_ev	-3580.50954
PM7_Electronic_Energy_ev	-25488.92892
PM7_Dipole_Debye	5.52125
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.838
PM7_LUMO_Energy_ev	-1.182
PM7_COSMO_Area_square_ang	297.04
PM7_COSMO_Volue_cubic_ang	329.71
PM7_Electron_Affinity_ev	1.182
PM7_Ionization_Energy_ev	8.838
PM7_Energy_Gap_ev	7.656
PM7_Global_Hardness_ev	3.828
PM7_Global_Softness_ev	0.2612330198537095
PM7_Chemical_Potential_ev	-5.01
PM7_Electronigativity_ev	5.01
PM7_Back_Donation_Energy_ev	-0.957
PM7_Electrophilicity_ev	3.278487460815047
OPENEYE_Name	8-hydroxy-2,2-dimethyl-pyrano[3,2-c]xanthen-7-one
SMILES	c1cc2c(c(c1)O)c(=O)c3ccc4c(c3o2)OC(C=C4)(C)C
Canonical_SMILES	Oc1cccc2c1c(=O)c1c(o2)c2OC(C)(C)C=Cc2cc1
InChI	1/C18H14O4/c1-18(2)9-8-10-6-7-11-15(20)14-12(19)4-3-5-13(14)21-17(11)16(10)22-18/h3-9,19H,1-2H3
InChI_3D	1S/C18H14O4/c1-18(2)9-8-10-6-7-11-15(20)14-12(19)4-3-5-13(14)21-17(11)16(10)22-18/h3-9,19H,1-2H3
AuxInfo	1/0/N:17,18,1,5,4,2,3,13,14,6,7,12,9,8,15,10,11,16,22,19,20,21/E:(1,2)/rA:36nCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4d8;d6;d7s10;d5s8;s6;d13;s7s8;s14;s16;s16;d15;s9s11;s10s16;s12;s1;s2;s3;s4;s5;s13;s14;s17;s17;s17;s18;s18;s18;s22;/rC:-6.1156,-1.4914,0;-.8964,-2.5132,0;-1.771,-3.0096,0;-5.2449,-.9818,0;-6.1156,-2.5002,0;-.8877,-1.5106,0;-2.6355,-2.5051,0;-4.3785,-2.5002,0;-4.3742,-1.4914,0;-1.7617,-.9968,0;-2.6308,-1.4988,0;-5.2449,-2.9996,0;-.0106,-1.0132,0;;-3.5117,-3.0056,0;-.874,.5136,0;-1.9866,1.8644,0;.2621,1.8447,0;-3.5161,-4.0056,0;-3.5031,-.9878,0;-1.7588,.0143,0;-5.2438,-3.9996,0;-6.5494,-1.2427,0;-.4654,-2.7667,0;-1.774,-3.5096,0;-5.2449,-.4818,0;-6.5483,-2.7508,0;.4201,-1.2671,0;.4353,.2461,0;-2.3725,1.5465,0;-1.6007,2.1823,0;-2.3045,2.2503,0;-.1182,2.1693,0;.6424,1.5201,0;.5867,2.225,0;-4.8105,-4.2491,0;
Duplicates	ChEBI4360
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4360.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4360.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4360.sdf