CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103520 (3630)

Formula C₁₉H₂₂O₃

MW 298.38

InChIKey YWCRDQUBLARYCI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 3

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 4.01

logP 4.4717

PSA 54.37

MR 87.5343

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.20561

PM7_Total_Energy_ev -3516.49084

PM7_Electronic_Energy_ev -25779.381

PM7_Dipole_Debye 5.70504

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.646

PM7_LUMO_Energy_ev -1.72

PM7_COSMO_Area_square_ang 333.67

PM7_COSMO_Volue_cubic_ang 375.77

PM7_Electron_Affinity_ev 1.72

PM7_Ionization_Energy_ev 9.646

PM7_Energy_Gap_ev 7.926

PM7_Global_Hardness_ev 3.963

PM7_Global_Softness_ev 0.25233409033560433

PM7_Chemical_Potential_ev -5.683

PM7_Electronigativity_ev 5.683

PM7_Back_Donation_Energy_ev -0.99075

PM7_Electrophilicity_ev 4.074752586424426

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

SMILES c1ccc2c(c1)C(=C(C(=O)C2=O)CCCC3CCCCC3)O

Canonical_SMILES O=C1C(=C(O)c2c(C1=O)cccc2)CCCC1CCCCC1

InChI 1/C19H22O3/c20-17-14-10-4-5-11-15(14)18(21)19(22)16(17)12-6-9-13-7-2-1-3-8-13/h4-5,10-11,13,20H,1-3,6-9,12H2

InChI_3D 1S/C19H22O3/c20-17-14-10-4-5-11-15(14)18(21)19(22)16(17)12-6-9-13-7-2-1-3-8-13/h4-5,10-11,13,20H,1-3,6-9,12H2

AuxInfo 1/0/N:11,12,13,1,2,19,14,15,18,3,4,17,16,5,6,9,7,8,10,22,20,21/E:(2,3)(7,8)/rA:44nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s8s9;;s11;s11;s12;s13;s14s15;s9;s16;s17s18;d8;d10;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s22;/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;8.2718,-4.2639,0;7.2868,-4.091,0;8.9184,-3.501,0;6.945,-3.1457,0;8.5766,-2.5557,0;7.5881,-2.3733,0;4.3408,-.4979,0;6.0727,-1.4981,0;5.2067,-.998,0;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;8.704,-4.5152,0;8.1003,-4.7335,0;7.2867,-4.591,0;6.7943,-4.1773,0;9.3522,-3.2523,0;9.2383,-3.8853,0;6.5119,-3.3957,0;6.6229,-2.7633,0;8.5796,-2.0557,0;9.0693,-2.4709,0;7.7611,-1.9041,0;4.5908,-.0649,0;4.0907,-.9309,0;5.8226,-1.9311,0;6.3228,-1.0651,0;5.4568,-.565,0;4.9567,-1.431,0;3.0367,-1.749,0;

Duplicates CHEMBL103520

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103520.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103520.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103520.sdf

Formula	C₁₉H₂₂O₃
MW	298.38
InChIKey	YWCRDQUBLARYCI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	3
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	4.01
logP	4.4717
PSA	54.37
MR	87.5343
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.20561
PM7_Total_Energy_ev	-3516.49084
PM7_Electronic_Energy_ev	-25779.381
PM7_Dipole_Debye	5.70504
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.646
PM7_LUMO_Energy_ev	-1.72
PM7_COSMO_Area_square_ang	333.67
PM7_COSMO_Volue_cubic_ang	375.77
PM7_Electron_Affinity_ev	1.72
PM7_Ionization_Energy_ev	9.646
PM7_Energy_Gap_ev	7.926
PM7_Global_Hardness_ev	3.963
PM7_Global_Softness_ev	0.25233409033560433
PM7_Chemical_Potential_ev	-5.683
PM7_Electronigativity_ev	5.683
PM7_Back_Donation_Energy_ev	-0.99075
PM7_Electrophilicity_ev	4.074752586424426
OPENEYE_Name	3-(3-cyclohexylpropyl)-4-hydroxy-naphthalene-1,2-dione
SMILES	c1ccc2c(c1)C(=C(C(=O)C2=O)CCCC3CCCCC3)O
Canonical_SMILES	O=C1C(=C(O)c2c(C1=O)cccc2)CCCC1CCCCC1
InChI	1/C19H22O3/c20-17-14-10-4-5-11-15(14)18(21)19(22)16(17)12-6-9-13-7-2-1-3-8-13/h4-5,10-11,13,20H,1-3,6-9,12H2
InChI_3D	1S/C19H22O3/c20-17-14-10-4-5-11-15(14)18(21)19(22)16(17)12-6-9-13-7-2-1-3-8-13/h4-5,10-11,13,20H,1-3,6-9,12H2
AuxInfo	1/0/N:11,12,13,1,2,19,14,15,18,3,4,17,16,5,6,9,7,8,10,22,20,21/E:(2,3)(7,8)/rA:44nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s8s9;;s11;s11;s12;s13;s14s15;s9;s16;s17s18;d8;d10;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s22;/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;8.2718,-4.2639,0;7.2868,-4.091,0;8.9184,-3.501,0;6.945,-3.1457,0;8.5766,-2.5557,0;7.5881,-2.3733,0;4.3408,-.4979,0;6.0727,-1.4981,0;5.2067,-.998,0;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;8.704,-4.5152,0;8.1003,-4.7335,0;7.2867,-4.591,0;6.7943,-4.1773,0;9.3522,-3.2523,0;9.2383,-3.8853,0;6.5119,-3.3957,0;6.6229,-2.7633,0;8.5796,-2.0557,0;9.0693,-2.4709,0;7.7611,-1.9041,0;4.5908,-.0649,0;4.0907,-.9309,0;5.8226,-1.9311,0;6.3228,-1.0651,0;5.4568,-.565,0;4.9567,-1.431,0;3.0367,-1.749,0;
Duplicates	CHEMBL103520
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103520.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103520.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103520.sdf