CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193257 (106622)

Formula C₁₇H₁₄O₄

MW 282.3

InChIKey BUZZVHCRHOIKOC-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 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 3.4772

PSA 48.67

MR 80.904

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.97307

PM7_Total_Energy_ev -3456.54649

PM7_Electronic_Energy_ev -23474.40997

PM7_Dipole_Debye 4.87731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.908

PM7_LUMO_Energy_ev -0.985

PM7_COSMO_Area_square_ang 300.49

PM7_COSMO_Volue_cubic_ang 330.1

PM7_Electron_Affinity_ev 0.985

PM7_Ionization_Energy_ev 8.908

PM7_Energy_Gap_ev 7.923

PM7_Global_Hardness_ev 3.9615

PM7_Global_Softness_ev 0.25242963523917705

PM7_Chemical_Potential_ev -4.9465

PM7_Electronigativity_ev 4.9465

PM7_Back_Donation_Energy_ev -0.990375

PM7_Electrophilicity_ev 3.0882067714249652

OPENEYE_Name 6,7-dimethoxy-4-phenyl-chromen-2-one

SMILES c1ccc(cc1)c2c3cc(c(cc3oc(=O)c2)OC)OC

Canonical_SMILES COc1cc2c(cc1OC)oc(=O)cc2c1ccccc1

InChI 1/C17H14O4/c1-19-15-8-13-12(11-6-4-3-5-7-11)9-17(18)21-14(13)10-16(15)20-2/h3-10H,1-2H3

InChI_3D 1S/C17H14O4/c1-19-15-8-13-12(11-6-4-3-5-7-11)9-17(18)21-14(13)10-16(15)20-2/h3-10H,1-2H3

AuxInfo 1/0/N:16,17,1,2,3,4,5,6,13,7,8,14,9,10,11,12,15,18,20,21,19/E:(4,5)(6,7)/rA:35nCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;d7s9;s6;s7d11;;s8s9d13;s13;;;d15;s10s15;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s16;s17;s17;s17;/rC:2.5923,-4.2636,0;1.7261,-3.7637,0;3.4611,-3.7685,0;1.7289,-2.7585,0;3.4639,-2.7633,0;.868,-.4978,0;.868,1.5138,0;2.5978,-2.2532,0;1.736,-.0012,0;1.7374,1.0057,0;;0,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-1.732,-.0025,0;-.8705,2.5031,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8653,-.5013,0;-.8675,1.5031,0;2.5909,-4.7636,0;1.2928,-4.0131,0;3.8931,-4.0203,0;1.2958,-2.5086,0;3.8983,-2.5157,0;.8677,-.9978,0;.8678,2.0138,0;3.9084,-.2548,0;-1.4827,.4309,0;-1.9814,-.4359,0;-2.1654,.2469,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;

Duplicates ChEBI193257

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193257.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193257.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193257.sdf

Formula	C₁₇H₁₄O₄
MW	282.3
InChIKey	BUZZVHCRHOIKOC-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	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	3.4772
PSA	48.67
MR	80.904
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.97307
PM7_Total_Energy_ev	-3456.54649
PM7_Electronic_Energy_ev	-23474.40997
PM7_Dipole_Debye	4.87731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.908
PM7_LUMO_Energy_ev	-0.985
PM7_COSMO_Area_square_ang	300.49
PM7_COSMO_Volue_cubic_ang	330.1
PM7_Electron_Affinity_ev	0.985
PM7_Ionization_Energy_ev	8.908
PM7_Energy_Gap_ev	7.923
PM7_Global_Hardness_ev	3.9615
PM7_Global_Softness_ev	0.25242963523917705
PM7_Chemical_Potential_ev	-4.9465
PM7_Electronigativity_ev	4.9465
PM7_Back_Donation_Energy_ev	-0.990375
PM7_Electrophilicity_ev	3.0882067714249652
OPENEYE_Name	6,7-dimethoxy-4-phenyl-chromen-2-one
SMILES	c1ccc(cc1)c2c3cc(c(cc3oc(=O)c2)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)oc(=O)cc2c1ccccc1
InChI	1/C17H14O4/c1-19-15-8-13-12(11-6-4-3-5-7-11)9-17(18)21-14(13)10-16(15)20-2/h3-10H,1-2H3
InChI_3D	1S/C17H14O4/c1-19-15-8-13-12(11-6-4-3-5-7-11)9-17(18)21-14(13)10-16(15)20-2/h3-10H,1-2H3
AuxInfo	1/0/N:16,17,1,2,3,4,5,6,13,7,8,14,9,10,11,12,15,18,20,21,19/E:(4,5)(6,7)/rA:35nCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;d7s9;s6;s7d11;;s8s9d13;s13;;;d15;s10s15;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s16;s17;s17;s17;/rC:2.5923,-4.2636,0;1.7261,-3.7637,0;3.4611,-3.7685,0;1.7289,-2.7585,0;3.4639,-2.7633,0;.868,-.4978,0;.868,1.5138,0;2.5978,-2.2532,0;1.736,-.0012,0;1.7374,1.0057,0;;0,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-1.732,-.0025,0;-.8705,2.5031,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8653,-.5013,0;-.8675,1.5031,0;2.5909,-4.7636,0;1.2928,-4.0131,0;3.8931,-4.0203,0;1.2958,-2.5086,0;3.8983,-2.5157,0;.8677,-.9978,0;.8678,2.0138,0;3.9084,-.2548,0;-1.4827,.4309,0;-1.9814,-.4359,0;-2.1654,.2469,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;
Duplicates	ChEBI193257
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193257.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193257.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193257.sdf