CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103155 (3262)

Formula C₁₆H₁₄O₃

MW 254.28

InChIKey SGFBZUPEBHSGKZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

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 1.95

logP 3.2215

PSA 54.37

MR 72.6393

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.95292

PM7_Total_Energy_ev -3039.24431

PM7_Electronic_Energy_ev -20320.2376

PM7_Dipole_Debye 4.75428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.357

PM7_LUMO_Energy_ev -1.68

PM7_COSMO_Area_square_ang 267.9

PM7_COSMO_Volue_cubic_ang 298.47

PM7_Electron_Affinity_ev 1.68

PM7_Ionization_Energy_ev 9.357

PM7_Energy_Gap_ev 7.677

PM7_Global_Hardness_ev 3.8385

PM7_Global_Softness_ev 0.2605184316790413

PM7_Chemical_Potential_ev -5.5185

PM7_Electronigativity_ev 5.5185

PM7_Back_Donation_Energy_ev -0.959625

PM7_Electrophilicity_ev 3.966893610785463

OPENEYE_Name 3-(cyclohexen-1-yl)-4-hydroxy-naphthalene-1,2-dione

SMILES c1ccc2c(c1)C(=C(C(=O)C2=O)C3=CCCCC3)O

Canonical_SMILES O=C1C(=C(O)c2c(C1=O)cccc2)C1=CCCCC1

InChI 1/C16H14O3/c17-14-11-8-4-5-9-12(11)15(18)16(19)13(14)10-6-2-1-3-7-10/h4-6,8-9,17H,1-3,7H2

InChI_3D 1S/C16H14O3/c17-14-11-8-4-5-9-12(11)15(18)16(19)13(14)10-6-2-1-3-7-10/h4-6,8-9,17H,1-3,7H2

AuxInfo 1/0/N:15,13,16,1,2,7,14,3,4,11,5,6,10,8,9,12,19,17,18/rA:33nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s6;d8;d7s10;s9s10;s7;s11;s13;s14s15;d9;d12;s8;s1;s2;s3;s4;s7;s13;s13;s14;s14;s15;s15;s16;s16;s19;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;4.3421,-1.4979,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;4.3408,-.4979,0;3.4735,1.0079,0;5.2059,-2.0018,0;5.2121,.0033,0;6.0772,-1.5006,0;6.0847,-.4955,0;2.5985,2.5124,0;4.3394,1.5081,0;2.6037,-1.4989,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9087,-1.7473,0;5.5263,-2.3856,0;4.8832,-2.3837,0;4.8905,.3862,0;5.5326,.3871,0;6.5701,-1.4165,0;6.2466,-1.971,0;6.2556,-.0255,0;6.5768,-.584,0;2.1706,-1.7488,0;

Duplicates CHEMBL103155

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103155.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103155.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103155.sdf

Formula	C₁₆H₁₄O₃
MW	254.28
InChIKey	SGFBZUPEBHSGKZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
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	1.95
logP	3.2215
PSA	54.37
MR	72.6393
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.95292
PM7_Total_Energy_ev	-3039.24431
PM7_Electronic_Energy_ev	-20320.2376
PM7_Dipole_Debye	4.75428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.357
PM7_LUMO_Energy_ev	-1.68
PM7_COSMO_Area_square_ang	267.9
PM7_COSMO_Volue_cubic_ang	298.47
PM7_Electron_Affinity_ev	1.68
PM7_Ionization_Energy_ev	9.357
PM7_Energy_Gap_ev	7.677
PM7_Global_Hardness_ev	3.8385
PM7_Global_Softness_ev	0.2605184316790413
PM7_Chemical_Potential_ev	-5.5185
PM7_Electronigativity_ev	5.5185
PM7_Back_Donation_Energy_ev	-0.959625
PM7_Electrophilicity_ev	3.966893610785463
OPENEYE_Name	3-(cyclohexen-1-yl)-4-hydroxy-naphthalene-1,2-dione
SMILES	c1ccc2c(c1)C(=C(C(=O)C2=O)C3=CCCCC3)O
Canonical_SMILES	O=C1C(=C(O)c2c(C1=O)cccc2)C1=CCCCC1
InChI	1/C16H14O3/c17-14-11-8-4-5-9-12(11)15(18)16(19)13(14)10-6-2-1-3-7-10/h4-6,8-9,17H,1-3,7H2
InChI_3D	1S/C16H14O3/c17-14-11-8-4-5-9-12(11)15(18)16(19)13(14)10-6-2-1-3-7-10/h4-6,8-9,17H,1-3,7H2
AuxInfo	1/0/N:15,13,16,1,2,7,14,3,4,11,5,6,10,8,9,12,19,17,18/rA:33nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s6;d8;d7s10;s9s10;s7;s11;s13;s14s15;d9;d12;s8;s1;s2;s3;s4;s7;s13;s13;s14;s14;s15;s15;s16;s16;s19;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;4.3421,-1.4979,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;4.3408,-.4979,0;3.4735,1.0079,0;5.2059,-2.0018,0;5.2121,.0033,0;6.0772,-1.5006,0;6.0847,-.4955,0;2.5985,2.5124,0;4.3394,1.5081,0;2.6037,-1.4989,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9087,-1.7473,0;5.5263,-2.3856,0;4.8832,-2.3837,0;4.8905,.3862,0;5.5326,.3871,0;6.5701,-1.4165,0;6.2466,-1.971,0;6.2556,-.0255,0;6.5768,-.584,0;2.1706,-1.7488,0;
Duplicates	CHEMBL103155
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103155.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103155.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103155.sdf