CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08975 (8603)

Formula C₂₀H₁₄O₃

MW 302.33

InChIKey QOBAOSCOLAGPKI-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 2

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 3.38

logP 4.5347

PSA 54.37

MR 89.9583

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.46651

PM7_Total_Energy_ev -3530.91592

PM7_Electronic_Energy_ev -24480.96718

PM7_Dipole_Debye 2.90229

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.915

PM7_LUMO_Energy_ev -1.625

PM7_COSMO_Area_square_ang 319.52

PM7_COSMO_Volue_cubic_ang 353.89

PM7_Electron_Affinity_ev 1.625

PM7_Ionization_Energy_ev 8.915

PM7_Energy_Gap_ev 7.29

PM7_Global_Hardness_ev 3.645

PM7_Global_Softness_ev 0.27434842249657065

PM7_Chemical_Potential_ev -5.27

PM7_Electronigativity_ev 5.27

PM7_Back_Donation_Energy_ev -0.91125

PM7_Electrophilicity_ev 3.8097256515775033

OPENEYE_Name 4-fluoranthen-8-yl-4-oxo-butanoic acid

SMILES c1cc2cccc-3c2c(c1)-c4c3cc(cc4)C(=O)CCC(=O)O

Canonical_SMILES OC(=O)CCC(=O)c1ccc2c(c1)c1cccc3c1c2ccc3

InChI 1/C20H14O3/c21-18(9-10-19(22)23)13-7-8-14-15-5-1-3-12-4-2-6-16(20(12)15)17(14)11-13/h1-8,11H,9-10H2,(H,22,23)/f/h22H

InChI_3D 1S/C20H14O3/c21-18(9-10-19(22)23)13-7-8-14-15-5-1-3-12-4-2-6-16(20(12)15)17(14)11-13/h1-8,11H,9-10H2,(H,22,23)

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,19,20,9,10,16,14,12,13,15,17,18,11,21,22,23/E:(22,23)/F:1,2,3,4,5,6,8,7,19,20,9,10,16,14,12,13,15,17,18,11,21,23,22/rA:37nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;d7;;s3s4;d10;d5s11;d6s11;s7s12;s9s13d14;s8d9;s16;;s17;s18s19;d17;d18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s23;/rC:3.497,2.0198,0;5.2191,-1.0129,0;4.3709,1.5064,0;5.2212,-.0073,0;2.6126,1.5205,0;4.3466,-1.511,0;.8746,.5018,0;;.8746,-1.5166,0;4.3507,.5,0;3.4837,-.0038,0;2.6097,.5097,0;3.4816,-1.0092,0;1.7439,0,0;1.7439,-1.0092,0;0,-1.0092,0;-.8665,-1.5083,0;-.8697,-4.5083,0;-.8676,-2.5083,0;-.8686,-3.5083,0;-1.732,-1.0074,0;-1.7362,-5.0074,0;-.0042,-5.0092,0;3.5013,2.5198,0;5.6512,-1.2644,0;4.8073,1.7504,0;5.655,.2414,0;2.1812,1.7732,0;4.3449,-2.011,0;.8753,1.0018,0;-.4327,.2506,0;.8753,-2.0166,0;-.3676,-2.5088,0;-1.3676,-2.5078,0;-1.3686,-3.5078,0;-.3686,-3.5088,0;-.0047,-5.5092,0;

Duplicates DB08975

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08975.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08975.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08975.sdf

Formula	C₂₀H₁₄O₃
MW	302.33
InChIKey	QOBAOSCOLAGPKI-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	2
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	3.38
logP	4.5347
PSA	54.37
MR	89.9583
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.46651
PM7_Total_Energy_ev	-3530.91592
PM7_Electronic_Energy_ev	-24480.96718
PM7_Dipole_Debye	2.90229
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.915
PM7_LUMO_Energy_ev	-1.625
PM7_COSMO_Area_square_ang	319.52
PM7_COSMO_Volue_cubic_ang	353.89
PM7_Electron_Affinity_ev	1.625
PM7_Ionization_Energy_ev	8.915
PM7_Energy_Gap_ev	7.29
PM7_Global_Hardness_ev	3.645
PM7_Global_Softness_ev	0.27434842249657065
PM7_Chemical_Potential_ev	-5.27
PM7_Electronigativity_ev	5.27
PM7_Back_Donation_Energy_ev	-0.91125
PM7_Electrophilicity_ev	3.8097256515775033
OPENEYE_Name	4-fluoranthen-8-yl-4-oxo-butanoic acid
SMILES	c1cc2cccc-3c2c(c1)-c4c3cc(cc4)C(=O)CCC(=O)O
Canonical_SMILES	OC(=O)CCC(=O)c1ccc2c(c1)c1cccc3c1c2ccc3
InChI	1/C20H14O3/c21-18(9-10-19(22)23)13-7-8-14-15-5-1-3-12-4-2-6-16(20(12)15)17(14)11-13/h1-8,11H,9-10H2,(H,22,23)/f/h22H
InChI_3D	1S/C20H14O3/c21-18(9-10-19(22)23)13-7-8-14-15-5-1-3-12-4-2-6-16(20(12)15)17(14)11-13/h1-8,11H,9-10H2,(H,22,23)
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,19,20,9,10,16,14,12,13,15,17,18,11,21,22,23/E:(22,23)/F:1,2,3,4,5,6,8,7,19,20,9,10,16,14,12,13,15,17,18,11,21,23,22/rA:37nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;d7;;s3s4;d10;d5s11;d6s11;s7s12;s9s13d14;s8d9;s16;;s17;s18s19;d17;d18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s23;/rC:3.497,2.0198,0;5.2191,-1.0129,0;4.3709,1.5064,0;5.2212,-.0073,0;2.6126,1.5205,0;4.3466,-1.511,0;.8746,.5018,0;;.8746,-1.5166,0;4.3507,.5,0;3.4837,-.0038,0;2.6097,.5097,0;3.4816,-1.0092,0;1.7439,0,0;1.7439,-1.0092,0;0,-1.0092,0;-.8665,-1.5083,0;-.8697,-4.5083,0;-.8676,-2.5083,0;-.8686,-3.5083,0;-1.732,-1.0074,0;-1.7362,-5.0074,0;-.0042,-5.0092,0;3.5013,2.5198,0;5.6512,-1.2644,0;4.8073,1.7504,0;5.655,.2414,0;2.1812,1.7732,0;4.3449,-2.011,0;.8753,1.0018,0;-.4327,.2506,0;.8753,-2.0166,0;-.3676,-2.5088,0;-1.3676,-2.5078,0;-1.3686,-3.5078,0;-.3686,-3.5088,0;-.0047,-5.5092,0;
Duplicates	DB08975
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08975.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08975.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08975.sdf