CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103680_t0 (3787)

Formula C₁₈H₂₀O₄

MW 300.35

InChIKey WWZWMBFIBAZIGE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 3.8567

PSA 63.6

MR 83.8418

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.31917

PM7_Total_Energy_ev -3661.48764

PM7_Electronic_Energy_ev -26946.44659

PM7_Dipole_Debye 4.08646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.692

PM7_LUMO_Energy_ev -1.732

PM7_COSMO_Area_square_ang 313.88

PM7_COSMO_Volue_cubic_ang 358.25

PM7_Electron_Affinity_ev 1.732

PM7_Ionization_Energy_ev 9.692

PM7_Energy_Gap_ev 7.96

PM7_Global_Hardness_ev 3.98

PM7_Global_Softness_ev 0.25125628140703515

PM7_Chemical_Potential_ev -5.712

PM7_Electronigativity_ev 5.712

PM7_Back_Donation_Energy_ev -0.995

PM7_Electrophilicity_ev 4.098862311557789

OPENEYE_Name 3-cycloheptyl-2-hydroxy-6-methoxy-naphthalene-1,4-dione

SMILES c1cc(cc2c1C(=O)C(=C(C2=O)C3CCCCCC3)O)OC

Canonical_SMILES COc1ccc2c(c1)C(=O)C(=C(C2=O)O)C1CCCCCC1

InChI 1/C18H20O4/c1-22-12-8-9-13-14(10-12)16(19)15(18(21)17(13)20)11-6-4-2-3-5-7-11/h8-11,21H,2-7H2,1H3

InChI_3D 1S/C18H20O4/c1-22-12-8-9-13-14(10-12)16(19)15(18(21)17(13)20)11-6-4-2-3-5-7-11/h8-11,21H,2-7H2,1H3

AuxInfo 1/0/N:18,11,12,13,14,15,16,2,1,3,17,6,4,5,9,8,7,10,20,19,21,22/E:(2,3)(4,5)(6,7)/rA:42nCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s8;s7d9;;s11;s11;s12;s13;s14;s9s15s16;;d7;d8;s10;s6s18;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s21;/rC:.8679,1.5135,0;0,1.0057,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;;2.6012,1.5124,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;6.2651,-2.7371,0;5.3334,-3.1005,0;6.5616,-1.7747,0;4.4608,-2.598,0;5.9936,-.9441,0;4.3061,-1.607,0;4.9902,-.873,0;-.8639,-1.5012,0;2.5985,2.5124,0;2.6037,-1.4989,0;4.3394,1.5081,0;-.8653,-.5012,0;.8679,2.0135,0;-.4337,1.2544,0;.8677,-.9978,0;6.7637,-2.7747,0;6.339,-3.2316,0;5.6147,-3.5139,0;4.9934,-3.467,0;6.9013,-1.4078,0;6.9948,-2.0244,0;4.3146,-3.0762,0;3.9621,-2.5626,0;5.9175,-.4499,0;6.4586,-.7603,0;3.8412,-1.7909,0;4.0244,-1.194,0;5.1367,-.3949,0;-.3639,-1.5005,0;-1.3639,-1.5019,0;-.8632,-2.0012,0;4.3393,2.0081,0;

Duplicates CHEMBL103680_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103680_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103680_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103680_t0.sdf

Formula	C₁₈H₂₀O₄
MW	300.35
InChIKey	WWZWMBFIBAZIGE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	3.8567
PSA	63.6
MR	83.8418
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.31917
PM7_Total_Energy_ev	-3661.48764
PM7_Electronic_Energy_ev	-26946.44659
PM7_Dipole_Debye	4.08646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.692
PM7_LUMO_Energy_ev	-1.732
PM7_COSMO_Area_square_ang	313.88
PM7_COSMO_Volue_cubic_ang	358.25
PM7_Electron_Affinity_ev	1.732
PM7_Ionization_Energy_ev	9.692
PM7_Energy_Gap_ev	7.96
PM7_Global_Hardness_ev	3.98
PM7_Global_Softness_ev	0.25125628140703515
PM7_Chemical_Potential_ev	-5.712
PM7_Electronigativity_ev	5.712
PM7_Back_Donation_Energy_ev	-0.995
PM7_Electrophilicity_ev	4.098862311557789
OPENEYE_Name	3-cycloheptyl-2-hydroxy-6-methoxy-naphthalene-1,4-dione
SMILES	c1cc(cc2c1C(=O)C(=C(C2=O)C3CCCCCC3)O)OC
Canonical_SMILES	COc1ccc2c(c1)C(=O)C(=C(C2=O)O)C1CCCCCC1
InChI	1/C18H20O4/c1-22-12-8-9-13-14(10-12)16(19)15(18(21)17(13)20)11-6-4-2-3-5-7-11/h8-11,21H,2-7H2,1H3
InChI_3D	1S/C18H20O4/c1-22-12-8-9-13-14(10-12)16(19)15(18(21)17(13)20)11-6-4-2-3-5-7-11/h8-11,21H,2-7H2,1H3
AuxInfo	1/0/N:18,11,12,13,14,15,16,2,1,3,17,6,4,5,9,8,7,10,20,19,21,22/E:(2,3)(4,5)(6,7)/rA:42nCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s8;s7d9;;s11;s11;s12;s13;s14;s9s15s16;;d7;d8;s10;s6s18;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s21;/rC:.8679,1.5135,0;0,1.0057,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;;2.6012,1.5124,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;6.2651,-2.7371,0;5.3334,-3.1005,0;6.5616,-1.7747,0;4.4608,-2.598,0;5.9936,-.9441,0;4.3061,-1.607,0;4.9902,-.873,0;-.8639,-1.5012,0;2.5985,2.5124,0;2.6037,-1.4989,0;4.3394,1.5081,0;-.8653,-.5012,0;.8679,2.0135,0;-.4337,1.2544,0;.8677,-.9978,0;6.7637,-2.7747,0;6.339,-3.2316,0;5.6147,-3.5139,0;4.9934,-3.467,0;6.9013,-1.4078,0;6.9948,-2.0244,0;4.3146,-3.0762,0;3.9621,-2.5626,0;5.9175,-.4499,0;6.4586,-.7603,0;3.8412,-1.7909,0;4.0244,-1.194,0;5.1367,-.3949,0;-.3639,-1.5005,0;-1.3639,-1.5019,0;-.8632,-2.0012,0;4.3393,2.0081,0;
Duplicates	CHEMBL103680_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103680_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103680_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103680_t0.sdf