CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180750_t1 (96533)

Formula C₁₉H₁₂O₃

MW 288.3

InChIKey IKZNTLJCGFJCOY-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 1

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 2.711

PSA 54.37

MR 85.125

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.5385

PM7_Total_Energy_ev -3379.16833

PM7_Electronic_Energy_ev -23686.10738

PM7_Dipole_Debye 5.77263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.017

PM7_LUMO_Energy_ev -1.487

PM7_COSMO_Area_square_ang 290.56

PM7_COSMO_Volue_cubic_ang 333.12

PM7_Electron_Affinity_ev 1.487

PM7_Ionization_Energy_ev 9.017

PM7_Energy_Gap_ev 7.53

PM7_Global_Hardness_ev 3.765

PM7_Global_Softness_ev 0.2656042496679947

PM7_Chemical_Potential_ev -5.252

PM7_Electronigativity_ev 5.252

PM7_Back_Donation_Energy_ev -0.94125

PM7_Electrophilicity_ev 3.663147941567065

OPENEYE_Name (9~{b}~{S})-9-(4-hydroxyphenyl)-9~{b}~{H}-phenalene-1,2-dione

SMILES c1cc2ccc(c3c(=O)c(=O)cc(c1)C23)c4ccc(cc4)O

Canonical_SMILES Oc1ccc(cc1)c1ccc2[C@@H]3c1c(=O)c(=O)cc3ccc2

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/h1-10,17,20H

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/h1-10,17,20H/t17-/m0/s1

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:34cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:s1;;d3;;;d1;d5;s6;d2s3;s10;s5d6;s4s12;s7s11;s11d13;s8d9;d14;s15;s17s18;d18;s16;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s11;s17;s21;/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;1.3048,.7579,0;.4453,2.7783,0;7.6053,3.8846,0;

Duplicates ChEBI180750_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180750_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180750_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180750_t1.sdf

Formula	C₁₉H₁₂O₃
MW	288.3
InChIKey	IKZNTLJCGFJCOY-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	1
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	2.711
PSA	54.37
MR	85.125
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.5385
PM7_Total_Energy_ev	-3379.16833
PM7_Electronic_Energy_ev	-23686.10738
PM7_Dipole_Debye	5.77263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.017
PM7_LUMO_Energy_ev	-1.487
PM7_COSMO_Area_square_ang	290.56
PM7_COSMO_Volue_cubic_ang	333.12
PM7_Electron_Affinity_ev	1.487
PM7_Ionization_Energy_ev	9.017
PM7_Energy_Gap_ev	7.53
PM7_Global_Hardness_ev	3.765
PM7_Global_Softness_ev	0.2656042496679947
PM7_Chemical_Potential_ev	-5.252
PM7_Electronigativity_ev	5.252
PM7_Back_Donation_Energy_ev	-0.94125
PM7_Electrophilicity_ev	3.663147941567065
OPENEYE_Name	(9~{b}~{S})-9-(4-hydroxyphenyl)-9~{b}~{H}-phenalene-1,2-dione
SMILES	c1cc2ccc(c3c(=O)c(=O)cc(c1)C23)c4ccc(cc4)O
Canonical_SMILES	Oc1ccc(cc1)c1ccc2[C@@H]3c1c(=O)c(=O)cc3ccc2
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/h1-10,17,20H
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/h1-10,17,20H/t17-/m0/s1
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:34cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:s1;;d3;;;d1;d5;s6;d2s3;s10;s5d6;s4s12;s7s11;s11d13;s8d9;d14;s15;s17s18;d18;s16;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s11;s17;s21;/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;1.3048,.7579,0;.4453,2.7783,0;7.6053,3.8846,0;
Duplicates	ChEBI180750_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180750_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180750_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180750_t1.sdf