CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103680_t1 (3788)

Formula C₁₈H₁₉O₄

MW 299.35

InChIKey CGAAUPMRCKDUKL-TXWPBOPPNA-M

Entry_Date 2023-09-01

Net_Charge -1

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 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 3.7001

PSA 63.6

MR 84.4123

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.87913

PM7_Total_Energy_ev -3649.99569

PM7_Electronic_Energy_ev -26528.85781

PM7_Dipole_Debye 4.6599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.426

PM7_LUMO_Energy_ev 2.34

PM7_COSMO_Area_square_ang 313.57

PM7_COSMO_Volue_cubic_ang 357.78

PM7_Electron_Affinity_ev -2.34

PM7_Ionization_Energy_ev 4.426

PM7_Energy_Gap_ev 6.766

PM7_Global_Hardness_ev 3.383

PM7_Global_Softness_ev 0.29559562518474725

PM7_Chemical_Potential_ev -1.043

PM7_Electronigativity_ev 1.043

PM7_Back_Donation_Energy_ev -0.84575

PM7_Electrophilicity_ev 0.16078170263080108

OPENEYE_Name 2-cycloheptyl-7-methoxy-3,4-dioxo-naphthalen-1-olate

SMILES c1cc(cc2c1C(=O)C(=O)C(=C2[O-])C3CCCCCC3)OC

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

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/h8-11,19H,2-7H2,1H3/p-1/fC18H19O4/h19h/q-1

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/h8-11,19H,2-7H2,1H3

AuxInfo 1/1/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)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCOO-OOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;d8;s7s9;;s11;s11;s12;s13;s14;s9s15s16;;d7;s8;d10;s6s18;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;/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;

Duplicates CHEMBL103680_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103680_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103680_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103680_t1.sdf

Formula	C₁₈H₁₉O₄
MW	299.35
InChIKey	CGAAUPMRCKDUKL-TXWPBOPPNA-M
Entry_Date	2023-09-01
Net_Charge	-1
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	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	3.7001
PSA	63.6
MR	84.4123
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.87913
PM7_Total_Energy_ev	-3649.99569
PM7_Electronic_Energy_ev	-26528.85781
PM7_Dipole_Debye	4.6599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.426
PM7_LUMO_Energy_ev	2.34
PM7_COSMO_Area_square_ang	313.57
PM7_COSMO_Volue_cubic_ang	357.78
PM7_Electron_Affinity_ev	-2.34
PM7_Ionization_Energy_ev	4.426
PM7_Energy_Gap_ev	6.766
PM7_Global_Hardness_ev	3.383
PM7_Global_Softness_ev	0.29559562518474725
PM7_Chemical_Potential_ev	-1.043
PM7_Electronigativity_ev	1.043
PM7_Back_Donation_Energy_ev	-0.84575
PM7_Electrophilicity_ev	0.16078170263080108
OPENEYE_Name	2-cycloheptyl-7-methoxy-3,4-dioxo-naphthalen-1-olate
SMILES	c1cc(cc2c1C(=O)C(=O)C(=C2[O-])C3CCCCCC3)OC
Canonical_SMILES	COc1ccc2c(c1)C(=C(C(=O)C2=O)C1CCCCCC1)O
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/h8-11,19H,2-7H2,1H3/p-1/fC18H19O4/h19h/q-1
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/h8-11,19H,2-7H2,1H3
AuxInfo	1/1/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)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCOO-OOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;d8;s7s9;;s11;s11;s12;s13;s14;s9s15s16;;d7;s8;d10;s6s18;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;/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;
Duplicates	CHEMBL103680_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103680_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103680_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103680_t1.sdf