CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103124 (3224)

Formula C₁₆H₁₆O₃

MW 256.3

InChIKey XBGHCDVBZZNDBY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 37

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 2.7

logP 3.3014

PSA 54.37

MR 73.1133

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.49005

PM7_Total_Energy_ev -3066.5636

PM7_Electronic_Energy_ev -21082.69429

PM7_Dipole_Debye 5.76217

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.604

PM7_LUMO_Energy_ev -1.686

PM7_COSMO_Area_square_ang 271.98

PM7_COSMO_Volue_cubic_ang 304.65

PM7_Electron_Affinity_ev 1.686

PM7_Ionization_Energy_ev 9.604

PM7_Energy_Gap_ev 7.918

PM7_Global_Hardness_ev 3.959

PM7_Global_Softness_ev 0.2525890376357666

PM7_Chemical_Potential_ev -5.645

PM7_Electronigativity_ev 5.645

PM7_Back_Donation_Energy_ev -0.98975

PM7_Electrophilicity_ev 4.0245042940136395

OPENEYE_Name 3-cyclohexyl-4-hydroxy-naphthalene-1,2-dione

SMILES c1ccc2c(c1)C(=C(C(=O)C2=O)C3CCCCC3)O

Canonical_SMILES O=C1C(=C(O)c2c(C1=O)cccc2)C1CCCCC1

InChI 1/C16H16O3/c17-14-11-8-4-5-9-12(11)15(18)16(19)13(14)10-6-2-1-3-7-10/h4-5,8-10,17H,1-3,6-7H2

InChI_3D 1S/C16H16O3/c17-14-11-8-4-5-9-12(11)15(18)16(19)13(14)10-6-2-1-3-7-10/h4-5,8-10,17H,1-3,6-7H2

AuxInfo 1/0/N:11,12,13,1,2,14,15,3,4,16,5,6,9,7,8,10,19,17,18/E:(2,3)(6,7)/rA:35nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s8s9;;s11;s11;s12;s13;s9s14s15;d8;d10;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;5.6739,-2.7636,0;4.6889,-2.5907,0;6.3205,-2.0007,0;4.3471,-1.6454,0;5.9787,-1.0554,0;4.9902,-.873,0;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;6.1061,-3.0149,0;5.5024,-3.2332,0;4.6888,-3.0907,0;4.1964,-2.677,0;6.7543,-1.752,0;6.6404,-2.385,0;3.914,-1.8954,0;4.025,-1.263,0;5.9817,-.5554,0;6.4714,-.9706,0;5.1632,-.4038,0;2.1706,-1.7488,0;

Duplicates CHEMBL103124

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103124.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103124.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103124.sdf

Formula	C₁₆H₁₆O₃
MW	256.3
InChIKey	XBGHCDVBZZNDBY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	37
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	2.7
logP	3.3014
PSA	54.37
MR	73.1133
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.49005
PM7_Total_Energy_ev	-3066.5636
PM7_Electronic_Energy_ev	-21082.69429
PM7_Dipole_Debye	5.76217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.604
PM7_LUMO_Energy_ev	-1.686
PM7_COSMO_Area_square_ang	271.98
PM7_COSMO_Volue_cubic_ang	304.65
PM7_Electron_Affinity_ev	1.686
PM7_Ionization_Energy_ev	9.604
PM7_Energy_Gap_ev	7.918
PM7_Global_Hardness_ev	3.959
PM7_Global_Softness_ev	0.2525890376357666
PM7_Chemical_Potential_ev	-5.645
PM7_Electronigativity_ev	5.645
PM7_Back_Donation_Energy_ev	-0.98975
PM7_Electrophilicity_ev	4.0245042940136395
OPENEYE_Name	3-cyclohexyl-4-hydroxy-naphthalene-1,2-dione
SMILES	c1ccc2c(c1)C(=C(C(=O)C2=O)C3CCCCC3)O
Canonical_SMILES	O=C1C(=C(O)c2c(C1=O)cccc2)C1CCCCC1
InChI	1/C16H16O3/c17-14-11-8-4-5-9-12(11)15(18)16(19)13(14)10-6-2-1-3-7-10/h4-5,8-10,17H,1-3,6-7H2
InChI_3D	1S/C16H16O3/c17-14-11-8-4-5-9-12(11)15(18)16(19)13(14)10-6-2-1-3-7-10/h4-5,8-10,17H,1-3,6-7H2
AuxInfo	1/0/N:11,12,13,1,2,14,15,3,4,16,5,6,9,7,8,10,19,17,18/E:(2,3)(6,7)/rA:35nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s8s9;;s11;s11;s12;s13;s9s14s15;d8;d10;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;5.6739,-2.7636,0;4.6889,-2.5907,0;6.3205,-2.0007,0;4.3471,-1.6454,0;5.9787,-1.0554,0;4.9902,-.873,0;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;6.1061,-3.0149,0;5.5024,-3.2332,0;4.6888,-3.0907,0;4.1964,-2.677,0;6.7543,-1.752,0;6.6404,-2.385,0;3.914,-1.8954,0;4.025,-1.263,0;5.9817,-.5554,0;6.4714,-.9706,0;5.1632,-.4038,0;2.1706,-1.7488,0;
Duplicates	CHEMBL103124
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103124.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103124.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103124.sdf