CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180571 (96383)

Formula C₁₉H₁₂O₃

MW 288.3

InChIKey APKLAFRPXRPNNM-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 3.31

logP 4.3188

PSA 50.44

MR 87.449

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.36597

PM7_Total_Energy_ev -3380.42627

PM7_Electronic_Energy_ev -23194.75315

PM7_Dipole_Debye 4.84832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.828

PM7_LUMO_Energy_ev -1.087

PM7_COSMO_Area_square_ang 299.43

PM7_COSMO_Volue_cubic_ang 330.67

PM7_Electron_Affinity_ev 1.087

PM7_Ionization_Energy_ev 8.828

PM7_Energy_Gap_ev 7.741

PM7_Global_Hardness_ev 3.8705

PM7_Global_Softness_ev 0.258364552383413

PM7_Chemical_Potential_ev -4.9575

PM7_Electronigativity_ev 4.9575

PM7_Back_Donation_Energy_ev -0.967625

PM7_Electrophilicity_ev 3.1748877728975584

OPENEYE_Name 2-(3-hydroxyphenyl)benzo[h]chromen-4-one

SMILES c1ccc2c(c1)ccc3c2oc(cc3=O)c4cccc(c4)O

Canonical_SMILES Oc1cccc(c1)c1cc(=O)c2c(o1)c1ccccc1cc2

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

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

AuxInfo 1/0/N:1,2,3,4,7,9,5,6,8,10,17,11,13,16,12,14,19,18,15,22,20,21/rA:34nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;d6;s3;;d4s6;d5s11;s7d10;s8;s12d14;d9s10;;s13d17;s14s17;d19;s15s18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s22;/rC:;-.5086,-.8754,0;-5.0578,-3.4439,0;-.5031,.8809,0;-1.5202,-.8698,0;-2.0126,1.7601,0;-4.5559,-2.579,0;-3.0211,1.761,0;-6.063,-3.4388,0;-6.0541,-1.7038,0;-1.5126,.8788,0;-2.0212,.0035,0;-5.049,-1.7089,0;-3.5316,.888,0;-3.0336,.0142,0;-6.5663,-2.5687,0;-5.0414,.0275,0;-4.5433,-.8462,0;-4.5316,.8935,0;-5.0255,1.763,0;-3.5356,-.8539,0;-7.5662,-2.5636,0;.5,-.0019,0;-.2604,-1.3094,0;-4.8094,-3.8778,0;-.2525,1.3136,0;-1.772,-1.3018,0;-1.7608,2.1921,0;-4.0559,-2.5815,0;-3.2697,2.1948,0;-6.3139,-3.8713,0;-6.3007,-1.2688,0;-5.5414,.031,0;-7.8184,-2.9954,0;

Duplicates ChEBI180571

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180571.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180571.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180571.sdf

Formula	C₁₉H₁₂O₃
MW	288.3
InChIKey	APKLAFRPXRPNNM-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	3.31
logP	4.3188
PSA	50.44
MR	87.449
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.36597
PM7_Total_Energy_ev	-3380.42627
PM7_Electronic_Energy_ev	-23194.75315
PM7_Dipole_Debye	4.84832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.828
PM7_LUMO_Energy_ev	-1.087
PM7_COSMO_Area_square_ang	299.43
PM7_COSMO_Volue_cubic_ang	330.67
PM7_Electron_Affinity_ev	1.087
PM7_Ionization_Energy_ev	8.828
PM7_Energy_Gap_ev	7.741
PM7_Global_Hardness_ev	3.8705
PM7_Global_Softness_ev	0.258364552383413
PM7_Chemical_Potential_ev	-4.9575
PM7_Electronigativity_ev	4.9575
PM7_Back_Donation_Energy_ev	-0.967625
PM7_Electrophilicity_ev	3.1748877728975584
OPENEYE_Name	2-(3-hydroxyphenyl)benzo[h]chromen-4-one
SMILES	c1ccc2c(c1)ccc3c2oc(cc3=O)c4cccc(c4)O
Canonical_SMILES	Oc1cccc(c1)c1cc(=O)c2c(o1)c1ccccc1cc2
InChI	1/C19H12O3/c20-14-6-3-5-13(10-14)18-11-17(21)16-9-8-12-4-1-2-7-15(12)19(16)22-18/h1-11,20H
InChI_3D	1S/C19H12O3/c20-14-6-3-5-13(10-14)18-11-17(21)16-9-8-12-4-1-2-7-15(12)19(16)22-18/h1-11,20H
AuxInfo	1/0/N:1,2,3,4,7,9,5,6,8,10,17,11,13,16,12,14,19,18,15,22,20,21/rA:34nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;d6;s3;;d4s6;d5s11;s7d10;s8;s12d14;d9s10;;s13d17;s14s17;d19;s15s18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s22;/rC:;-.5086,-.8754,0;-5.0578,-3.4439,0;-.5031,.8809,0;-1.5202,-.8698,0;-2.0126,1.7601,0;-4.5559,-2.579,0;-3.0211,1.761,0;-6.063,-3.4388,0;-6.0541,-1.7038,0;-1.5126,.8788,0;-2.0212,.0035,0;-5.049,-1.7089,0;-3.5316,.888,0;-3.0336,.0142,0;-6.5663,-2.5687,0;-5.0414,.0275,0;-4.5433,-.8462,0;-4.5316,.8935,0;-5.0255,1.763,0;-3.5356,-.8539,0;-7.5662,-2.5636,0;.5,-.0019,0;-.2604,-1.3094,0;-4.8094,-3.8778,0;-.2525,1.3136,0;-1.772,-1.3018,0;-1.7608,2.1921,0;-4.0559,-2.5815,0;-3.2697,2.1948,0;-6.3139,-3.8713,0;-6.3007,-1.2688,0;-5.5414,.031,0;-7.8184,-2.9954,0;
Duplicates	ChEBI180571
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180571.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180571.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180571.sdf