CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180750_t0 (96532)

Formula C₁₉H₁₂O₃

MW 288.3

InChIKey HTELDEYOMOTOBI-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 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 4.3076

PSA 57.53

MR 86.3433

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.86677

PM7_Total_Energy_ev -3380.59799

PM7_Electronic_Energy_ev -23589.36727

PM7_Dipole_Debye 3.70535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.757

PM7_LUMO_Energy_ev -1.766

PM7_COSMO_Area_square_ang 290.42

PM7_COSMO_Volue_cubic_ang 329.06

PM7_Electron_Affinity_ev 1.766

PM7_Ionization_Energy_ev 8.757

PM7_Energy_Gap_ev 6.991

PM7_Global_Hardness_ev 3.4955

PM7_Global_Softness_ev 0.286082105564297

PM7_Chemical_Potential_ev -5.2615

PM7_Electronigativity_ev 5.2615

PM7_Back_Donation_Energy_ev -0.873875

PM7_Electrophilicity_ev 3.9598601416106423

OPENEYE_Name 2-hydroxy-9-(4-hydroxyphenyl)phenalen-1-one

SMILES c1cc2ccc(c3c2c(c1)C=C(C3=O)O)c4ccc(cc4)O

Canonical_SMILES Oc1ccc(cc1)c1ccc2c3c1C(=O)C(=Cc3ccc2)O

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

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

AuxInfo 1/0/N:1,2,7,5,6,3,8,9,4,17,12,10,14,16,13,19,11,15,18,21,22,20/E:(4,5)(7,8)/rA:34nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;;d3;;;s1;d5;s6;s2s3;d10;s5d6;s4s12;d7s11;s11d13;s8d9;s14;s15;d17s18;d18;s16;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s21;s22;/rC:;.8707,-.4993,0;2.6039,-.5053,0;3.4805,-.0074,0;4.9961,2.8775,0;5.8647,1.3756,0;0,1.0089,0;5.8662,3.3808,0;6.7348,1.8788,0;1.7371,0,0;1.7393,1.0052,0;4.9997,1.8775,0;3.4848,1.0014,0;.8707,1.5185,0;2.6132,1.498,0;6.74,2.884,0;.8761,2.5245,0;2.6262,2.5061,0;1.7576,3.0193,0;3.4979,2.9961,0;7.6057,3.3846,0;1.7687,4.0192,0;-.4326,-.2506,0;.8712,-.9993,0;2.6011,-1.0053,0;3.9121,-.2598,0;4.5625,3.1266,0;5.8643,.8756,0;-.4338,1.2576,0;5.8644,3.8808,0;7.1673,1.6279,0;.4453,2.7783,0;7.6053,3.8846,0;1.3385,4.274,0;

Duplicates ChEBI180750_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180750_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180750_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180750_t0.sdf

Formula	C₁₉H₁₂O₃
MW	288.3
InChIKey	HTELDEYOMOTOBI-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	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	4.3076
PSA	57.53
MR	86.3433
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.86677
PM7_Total_Energy_ev	-3380.59799
PM7_Electronic_Energy_ev	-23589.36727
PM7_Dipole_Debye	3.70535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.757
PM7_LUMO_Energy_ev	-1.766
PM7_COSMO_Area_square_ang	290.42
PM7_COSMO_Volue_cubic_ang	329.06
PM7_Electron_Affinity_ev	1.766
PM7_Ionization_Energy_ev	8.757
PM7_Energy_Gap_ev	6.991
PM7_Global_Hardness_ev	3.4955
PM7_Global_Softness_ev	0.286082105564297
PM7_Chemical_Potential_ev	-5.2615
PM7_Electronigativity_ev	5.2615
PM7_Back_Donation_Energy_ev	-0.873875
PM7_Electrophilicity_ev	3.9598601416106423
OPENEYE_Name	2-hydroxy-9-(4-hydroxyphenyl)phenalen-1-one
SMILES	c1cc2ccc(c3c2c(c1)C=C(C3=O)O)c4ccc(cc4)O
Canonical_SMILES	Oc1ccc(cc1)c1ccc2c3c1C(=O)C(=Cc3ccc2)O
InChI	1/C19H12O3/c20-14-7-4-11(5-8-14)15-9-6-12-2-1-3-13-10-16(21)19(22)18(15)17(12)13/h1-10,20-21H
InChI_3D	1S/C19H12O3/c20-14-7-4-11(5-8-14)15-9-6-12-2-1-3-13-10-16(21)19(22)18(15)17(12)13/h1-10,20-21H
AuxInfo	1/0/N:1,2,7,5,6,3,8,9,4,17,12,10,14,16,13,19,11,15,18,21,22,20/E:(4,5)(7,8)/rA:34nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;;d3;;;s1;d5;s6;s2s3;d10;s5d6;s4s12;d7s11;s11d13;s8d9;s14;s15;d17s18;d18;s16;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s21;s22;/rC:;.8707,-.4993,0;2.6039,-.5053,0;3.4805,-.0074,0;4.9961,2.8775,0;5.8647,1.3756,0;0,1.0089,0;5.8662,3.3808,0;6.7348,1.8788,0;1.7371,0,0;1.7393,1.0052,0;4.9997,1.8775,0;3.4848,1.0014,0;.8707,1.5185,0;2.6132,1.498,0;6.74,2.884,0;.8761,2.5245,0;2.6262,2.5061,0;1.7576,3.0193,0;3.4979,2.9961,0;7.6057,3.3846,0;1.7687,4.0192,0;-.4326,-.2506,0;.8712,-.9993,0;2.6011,-1.0053,0;3.9121,-.2598,0;4.5625,3.1266,0;5.8643,.8756,0;-.4338,1.2576,0;5.8644,3.8808,0;7.1673,1.6279,0;.4453,2.7783,0;7.6053,3.8846,0;1.3385,4.274,0;
Duplicates	ChEBI180750_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180750_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180750_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180750_t0.sdf