CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100956 (1008)

Formula C₂₀H₂₄O₃

MW 312.41

InChIKey RQUFRNMVXBWYIB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 4

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 4.51

logP 4.8618

PSA 54.37

MR 92.3413

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.2919

PM7_Total_Energy_ev -3666.45645

PM7_Electronic_Energy_ev -27265.27695

PM7_Dipole_Debye 5.70102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.639

PM7_LUMO_Energy_ev -1.718

PM7_COSMO_Area_square_ang 353.66

PM7_COSMO_Volue_cubic_ang 398.15

PM7_Electron_Affinity_ev 1.718

PM7_Ionization_Energy_ev 9.639

PM7_Energy_Gap_ev 7.921

PM7_Global_Hardness_ev 3.9605

PM7_Global_Softness_ev 0.2524933720489837

PM7_Chemical_Potential_ev -5.6785

PM7_Electronigativity_ev 5.6785

PM7_Back_Donation_Energy_ev -0.990125

PM7_Electrophilicity_ev 4.070870123721752

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

SMILES c1ccc2c(c1)C(=C(C(=O)C2=O)CCCCC3CCCCC3)O

Canonical_SMILES O=C1C(=C(O)c2c(C1=O)cccc2)CCCCC1CCCCC1

InChI 1/C20H24O3/c21-18-15-11-6-7-12-16(15)19(22)20(23)17(18)13-5-4-10-14-8-2-1-3-9-14/h6-7,11-12,14,21H,1-5,8-10,13H2

InChI_3D 1S/C20H24O3/c21-18-15-11-6-7-12-16(15)19(22)20(23)17(18)13-5-4-10-14-8-2-1-3-9-14/h6-7,11-12,14,21H,1-5,8-10,13H2

AuxInfo 1/0/N:11,12,13,20,19,1,2,14,15,18,3,4,17,16,5,6,9,7,8,10,23,21,22/E:(2,3)(8,9)/rA:47nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s8s9;;s11;s11;s12;s13;s14s15;s9;s16;s17;s18s19;d8;d10;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/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;9.1378,-4.764,0;8.1528,-4.5911,0;9.7844,-4.0011,0;7.811,-3.6458,0;9.4426,-3.0558,0;8.4541,-2.8734,0;4.3408,-.4979,0;6.9387,-1.9982,0;5.2067,-.998,0;6.0727,-1.4981,0;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;9.57,-5.0153,0;8.9662,-5.2336,0;8.1527,-5.0911,0;7.6603,-4.6774,0;10.2182,-3.7524,0;10.1042,-4.3854,0;7.3779,-3.8958,0;7.4889,-3.2634,0;9.4456,-2.5558,0;9.9353,-2.971,0;8.627,-2.4042,0;4.5908,-.0649,0;4.0907,-.9309,0;6.6886,-2.4312,0;7.1887,-1.5652,0;5.4568,-.565,0;4.9567,-1.431,0;5.8226,-1.9311,0;6.3228,-1.0651,0;3.0367,-1.749,0;

Duplicates CHEMBL100956

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100956.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100956.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100956.sdf

Formula	C₂₀H₂₄O₃
MW	312.41
InChIKey	RQUFRNMVXBWYIB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	4
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	4.51
logP	4.8618
PSA	54.37
MR	92.3413
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.2919
PM7_Total_Energy_ev	-3666.45645
PM7_Electronic_Energy_ev	-27265.27695
PM7_Dipole_Debye	5.70102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.639
PM7_LUMO_Energy_ev	-1.718
PM7_COSMO_Area_square_ang	353.66
PM7_COSMO_Volue_cubic_ang	398.15
PM7_Electron_Affinity_ev	1.718
PM7_Ionization_Energy_ev	9.639
PM7_Energy_Gap_ev	7.921
PM7_Global_Hardness_ev	3.9605
PM7_Global_Softness_ev	0.2524933720489837
PM7_Chemical_Potential_ev	-5.6785
PM7_Electronigativity_ev	5.6785
PM7_Back_Donation_Energy_ev	-0.990125
PM7_Electrophilicity_ev	4.070870123721752
OPENEYE_Name	3-(4-cyclohexylbutyl)-4-hydroxy-naphthalene-1,2-dione
SMILES	c1ccc2c(c1)C(=C(C(=O)C2=O)CCCCC3CCCCC3)O
Canonical_SMILES	O=C1C(=C(O)c2c(C1=O)cccc2)CCCCC1CCCCC1
InChI	1/C20H24O3/c21-18-15-11-6-7-12-16(15)19(22)20(23)17(18)13-5-4-10-14-8-2-1-3-9-14/h6-7,11-12,14,21H,1-5,8-10,13H2
InChI_3D	1S/C20H24O3/c21-18-15-11-6-7-12-16(15)19(22)20(23)17(18)13-5-4-10-14-8-2-1-3-9-14/h6-7,11-12,14,21H,1-5,8-10,13H2
AuxInfo	1/0/N:11,12,13,20,19,1,2,14,15,18,3,4,17,16,5,6,9,7,8,10,23,21,22/E:(2,3)(8,9)/rA:47nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s8s9;;s11;s11;s12;s13;s14s15;s9;s16;s17;s18s19;d8;d10;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/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;9.1378,-4.764,0;8.1528,-4.5911,0;9.7844,-4.0011,0;7.811,-3.6458,0;9.4426,-3.0558,0;8.4541,-2.8734,0;4.3408,-.4979,0;6.9387,-1.9982,0;5.2067,-.998,0;6.0727,-1.4981,0;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;9.57,-5.0153,0;8.9662,-5.2336,0;8.1527,-5.0911,0;7.6603,-4.6774,0;10.2182,-3.7524,0;10.1042,-4.3854,0;7.3779,-3.8958,0;7.4889,-3.2634,0;9.4456,-2.5558,0;9.9353,-2.971,0;8.627,-2.4042,0;4.5908,-.0649,0;4.0907,-.9309,0;6.6886,-2.4312,0;7.1887,-1.5652,0;5.4568,-.565,0;4.9567,-1.431,0;5.8226,-1.9311,0;6.3228,-1.0651,0;3.0367,-1.749,0;
Duplicates	CHEMBL100956
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100956.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100956.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100956.sdf