CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180580 (96386)

Formula C₁₉H₁₂O₃

MW 288.3

InChIKey ZKMLQDNHMSFULN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 4.3188

PSA 50.44

MR 87.449

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.49889

PM7_Total_Energy_ev -3380.37631

PM7_Electronic_Energy_ev -23518.49443

PM7_Dipole_Debye 5.89894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.702

PM7_LUMO_Energy_ev -0.96

PM7_COSMO_Area_square_ang 297.57

PM7_COSMO_Volue_cubic_ang 332.31

PM7_Electron_Affinity_ev 0.96

PM7_Ionization_Energy_ev 8.702

PM7_Energy_Gap_ev 7.742

PM7_Global_Hardness_ev 3.871

PM7_Global_Softness_ev 0.25833118057349524

PM7_Chemical_Potential_ev -4.831

PM7_Electronigativity_ev 4.831

PM7_Back_Donation_Energy_ev -0.96775

PM7_Electrophilicity_ev 3.0145390080082666

OPENEYE_Name 2-(2-hydroxyphenyl)benzo[h]chromen-4-one

SMILES c1ccc2c(c1)ccc3c2oc(cc3=O)c4ccccc4O

Canonical_SMILES Oc1ccccc1c1cc(=O)c2c(o1)c1ccccc1cc2

InChI 1/C19H12O3/c20-16-8-4-3-7-14(16)18-11-17(21)15-10-9-12-5-1-2-6-13(12)19(15)22-18/h1-11,20H

InChI_3D 1S/C19H12O3/c20-16-8-4-3-7-14(16)18-11-17(21)15-10-9-12-5-1-2-6-13(12)19(15)22-18/h1-11,20H

AuxInfo 1/0/N:1,2,3,4,5,6,8,10,7,9,17,11,12,14,13,16,19,18,15,22,20,21/rA:34nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;s3;d7;s4;d5s7;d6s11;s9;d8;s12d13;d10s14;;s14d17;s13s17;d19;s15s18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s22;/rC:;-.5086,-.8754,0;-5.0551,-3.4441,0;-6.0552,-3.4434,0;-.5031,.8809,0;-1.5202,-.8698,0;-2.0126,1.7601,0;-4.5495,-2.5813,0;-3.0211,1.761,0;-6.5546,-2.571,0;-1.5126,.8788,0;-2.0212,.0035,0;-3.5316,.888,0;-5.049,-1.7089,0;-3.0336,.0142,0;-6.0541,-1.6994,0;-5.0414,.0275,0;-4.5433,-.8462,0;-4.5316,.8935,0;-5.0255,1.763,0;-3.5356,-.8539,0;-6.5509,-.8316,0;.5,-.0019,0;-.2604,-1.3094,0;-4.8067,-3.878,0;-6.3061,-3.8758,0;-.2525,1.3136,0;-1.772,-1.3018,0;-1.7608,2.1921,0;-4.0495,-2.5838,0;-3.2697,2.1948,0;-7.0546,-2.5707,0;-5.5414,.031,0;-7.0509,-.8298,0;

Duplicates ChEBI180580

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180580.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180580.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180580.sdf

Formula	C₁₉H₁₂O₃
MW	288.3
InChIKey	ZKMLQDNHMSFULN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	4.3188
PSA	50.44
MR	87.449
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.49889
PM7_Total_Energy_ev	-3380.37631
PM7_Electronic_Energy_ev	-23518.49443
PM7_Dipole_Debye	5.89894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.702
PM7_LUMO_Energy_ev	-0.96
PM7_COSMO_Area_square_ang	297.57
PM7_COSMO_Volue_cubic_ang	332.31
PM7_Electron_Affinity_ev	0.96
PM7_Ionization_Energy_ev	8.702
PM7_Energy_Gap_ev	7.742
PM7_Global_Hardness_ev	3.871
PM7_Global_Softness_ev	0.25833118057349524
PM7_Chemical_Potential_ev	-4.831
PM7_Electronigativity_ev	4.831
PM7_Back_Donation_Energy_ev	-0.96775
PM7_Electrophilicity_ev	3.0145390080082666
OPENEYE_Name	2-(2-hydroxyphenyl)benzo[h]chromen-4-one
SMILES	c1ccc2c(c1)ccc3c2oc(cc3=O)c4ccccc4O
Canonical_SMILES	Oc1ccccc1c1cc(=O)c2c(o1)c1ccccc1cc2
InChI	1/C19H12O3/c20-16-8-4-3-7-14(16)18-11-17(21)15-10-9-12-5-1-2-6-13(12)19(15)22-18/h1-11,20H
InChI_3D	1S/C19H12O3/c20-16-8-4-3-7-14(16)18-11-17(21)15-10-9-12-5-1-2-6-13(12)19(15)22-18/h1-11,20H
AuxInfo	1/0/N:1,2,3,4,5,6,8,10,7,9,17,11,12,14,13,16,19,18,15,22,20,21/rA:34nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;s3;d7;s4;d5s7;d6s11;s9;d8;s12d13;d10s14;;s14d17;s13s17;d19;s15s18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s22;/rC:;-.5086,-.8754,0;-5.0551,-3.4441,0;-6.0552,-3.4434,0;-.5031,.8809,0;-1.5202,-.8698,0;-2.0126,1.7601,0;-4.5495,-2.5813,0;-3.0211,1.761,0;-6.5546,-2.571,0;-1.5126,.8788,0;-2.0212,.0035,0;-3.5316,.888,0;-5.049,-1.7089,0;-3.0336,.0142,0;-6.0541,-1.6994,0;-5.0414,.0275,0;-4.5433,-.8462,0;-4.5316,.8935,0;-5.0255,1.763,0;-3.5356,-.8539,0;-6.5509,-.8316,0;.5,-.0019,0;-.2604,-1.3094,0;-4.8067,-3.878,0;-6.3061,-3.8758,0;-.2525,1.3136,0;-1.772,-1.3018,0;-1.7608,2.1921,0;-4.0495,-2.5838,0;-3.2697,2.1948,0;-7.0546,-2.5707,0;-5.5414,.031,0;-7.0509,-.8298,0;
Duplicates	ChEBI180580
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180580.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180580.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180580.sdf