CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07371 (6808)

Formula C₁₈H₁₆O₂

MW 264.32

InChIKey CKQINRXZVYBCSC-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 4.3186

PSA 37.3

MR 82.7718

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.0954

PM7_Total_Energy_ev -3017.35492

PM7_Electronic_Energy_ev -21190.40553

PM7_Dipole_Debye 2.36863

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.948

PM7_LUMO_Energy_ev -1.382

PM7_COSMO_Area_square_ang 288.4

PM7_COSMO_Volue_cubic_ang 323.62

PM7_Electron_Affinity_ev 1.382

PM7_Ionization_Energy_ev 7.948

PM7_Energy_Gap_ev 6.566

PM7_Global_Hardness_ev 3.283

PM7_Global_Softness_ev 0.3045994517209869

PM7_Chemical_Potential_ev -4.665

PM7_Electronigativity_ev 4.665

PM7_Back_Donation_Energy_ev -0.82075

PM7_Electrophilicity_ev 3.3143809016143773

OPENEYE_Name 3-(10-methyl-9-anthryl)propanoic acid

SMILES c1ccc2c(c1)c(c3ccccc3c2CCC(=O)O)C

Canonical_SMILES OC(=O)CCc1c2ccccc2c(c2c1cccc2)C

InChI 1/C18H16O2/c1-12-13-6-2-4-8-15(13)17(10-11-18(19)20)16-9-5-3-7-14(12)16/h2-9H,10-11H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H16O2/c1-12-13-6-2-4-8-15(13)17(10-11-18(19)20)16-9-5-3-7-14(12)16/h2-9H,10-11H2,1H3,(H,19,20)

AuxInfo 1/1/N:16,1,2,3,4,5,6,7,8,17,18,13,9,10,11,12,14,15,19,20/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16)(19,20)/F:16,1,2,3,4,5,6,7,8,17,18,13,9,10,11,12,14,15,20,19/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16)/rA:36nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;d5;s6;d7s9;s8s10;s9d10;s11d12;;s13;s14;s15s17;d15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s18;s18;s20;/rC:;5.2158,.0003,0;0,1.0056,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;.8679,1.5134,0;4.3415,1.5149,0;1.7371,0,0;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;2.6038,-.4989,0;2.6012,1.5123,0;2.5932,4.5123,0;2.6028,-1.4989,0;2.5985,2.5123,0;2.5959,3.5123,0;3.4579,5.0146,0;1.7258,5.01,0;-.4327,-.2506,0;5.6486,-.2501,0;-.4337,1.2543,0;5.6486,1.2581,0;.8677,-.9978,0;4.3417,-1.0013,0;.8679,2.0134,0;4.3406,2.0149,0;3.1028,-1.4994,0;2.1028,-1.4984,0;2.6024,-1.9989,0;2.0985,2.511,0;3.0985,2.5136,0;3.0959,3.5136,0;2.0959,3.511,0;1.7245,5.51,0;

Duplicates DB07371

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07371.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07371.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07371.sdf

Formula	C₁₈H₁₆O₂
MW	264.32
InChIKey	CKQINRXZVYBCSC-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	4.3186
PSA	37.3
MR	82.7718
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.0954
PM7_Total_Energy_ev	-3017.35492
PM7_Electronic_Energy_ev	-21190.40553
PM7_Dipole_Debye	2.36863
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.948
PM7_LUMO_Energy_ev	-1.382
PM7_COSMO_Area_square_ang	288.4
PM7_COSMO_Volue_cubic_ang	323.62
PM7_Electron_Affinity_ev	1.382
PM7_Ionization_Energy_ev	7.948
PM7_Energy_Gap_ev	6.566
PM7_Global_Hardness_ev	3.283
PM7_Global_Softness_ev	0.3045994517209869
PM7_Chemical_Potential_ev	-4.665
PM7_Electronigativity_ev	4.665
PM7_Back_Donation_Energy_ev	-0.82075
PM7_Electrophilicity_ev	3.3143809016143773
OPENEYE_Name	3-(10-methyl-9-anthryl)propanoic acid
SMILES	c1ccc2c(c1)c(c3ccccc3c2CCC(=O)O)C
Canonical_SMILES	OC(=O)CCc1c2ccccc2c(c2c1cccc2)C
InChI	1/C18H16O2/c1-12-13-6-2-4-8-15(13)17(10-11-18(19)20)16-9-5-3-7-14(12)16/h2-9H,10-11H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H16O2/c1-12-13-6-2-4-8-15(13)17(10-11-18(19)20)16-9-5-3-7-14(12)16/h2-9H,10-11H2,1H3,(H,19,20)
AuxInfo	1/1/N:16,1,2,3,4,5,6,7,8,17,18,13,9,10,11,12,14,15,19,20/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16)(19,20)/F:16,1,2,3,4,5,6,7,8,17,18,13,9,10,11,12,14,15,20,19/E:(2,3)(4,5)(6,7)(8,9)(13,14)(15,16)/rA:36nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;d5;s6;d7s9;s8s10;s9d10;s11d12;;s13;s14;s15s17;d15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s18;s18;s20;/rC:;5.2158,.0003,0;0,1.0056,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;.8679,1.5134,0;4.3415,1.5149,0;1.7371,0,0;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;2.6038,-.4989,0;2.6012,1.5123,0;2.5932,4.5123,0;2.6028,-1.4989,0;2.5985,2.5123,0;2.5959,3.5123,0;3.4579,5.0146,0;1.7258,5.01,0;-.4327,-.2506,0;5.6486,-.2501,0;-.4337,1.2543,0;5.6486,1.2581,0;.8677,-.9978,0;4.3417,-1.0013,0;.8679,2.0134,0;4.3406,2.0149,0;3.1028,-1.4994,0;2.1028,-1.4984,0;2.6024,-1.9989,0;2.0985,2.511,0;3.0985,2.5136,0;3.0959,3.5136,0;2.0959,3.511,0;1.7245,5.51,0;
Duplicates	DB07371
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07371.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07371.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07371.sdf