CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13674 (11451)

Formula C₁₅H₁₁NO₃

MW 253.26

InChIKey UOMKBIIXHQIERR-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 1

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 1.45

logP 2.2393

PSA 59.3

MR 73.5548

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.09751

PM7_Total_Energy_ev -3062.63305

PM7_Electronic_Energy_ev -20058.76652

PM7_Dipole_Debye 4.70176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.64

PM7_LUMO_Energy_ev -0.769

PM7_COSMO_Area_square_ang 257.54

PM7_COSMO_Volue_cubic_ang 286.55

PM7_Electron_Affinity_ev 0.769

PM7_Ionization_Energy_ev 8.64

PM7_Energy_Gap_ev 7.871

PM7_Global_Hardness_ev 3.9355

PM7_Global_Softness_ev 0.25409731927328166

PM7_Chemical_Potential_ev -4.7045

PM7_Electronigativity_ev 4.7045

PM7_Back_Donation_Energy_ev -0.983875

PM7_Electrophilicity_ev 2.8118816224113834

OPENEYE_Name 2-(9-oxoacridin-10-yl)acetic acid

SMILES c1ccc2c(c1)c(=O)c3ccccc3n2CC(=O)O

Canonical_SMILES OC(=O)Cn1c2ccccc2c(=O)c2c1cccc2

InChI 1/C15H11NO3/c17-14(18)9-16-12-7-3-1-5-10(12)15(19)11-6-2-4-8-13(11)16/h1-8H,9H2,(H,17,18)/f/h17H

InChI_3D 1S/C15H11NO3/c17-14(18)9-16-12-7-3-1-5-10(12)15(19)11-6-2-4-8-13(11)16/h1-8H,9H2,(H,17,18)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,15,9,10,11,12,14,13,16,18,19,17/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(17,18)/F:1,2,3,4,5,6,7,8,15,9,10,11,12,14,13,16,19,18,17/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/rA:30nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;;s14;s11s12s15;d13;d14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s19;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6012,.5067,0;2.602,-3.5046,0;2.6029,-2.5046,0;2.6038,-1.5046,0;2.5985,1.5067,0;1.7355,-4.0038,0;3.4676,-4.0054,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;2.1029,-2.5041,0;3.1029,-2.5051,0;3.4671,-4.5054,0;

Duplicates DB13674

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13674.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13674.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13674.sdf

Formula	C₁₅H₁₁NO₃
MW	253.26
InChIKey	UOMKBIIXHQIERR-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	1
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	1.45
logP	2.2393
PSA	59.3
MR	73.5548
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.09751
PM7_Total_Energy_ev	-3062.63305
PM7_Electronic_Energy_ev	-20058.76652
PM7_Dipole_Debye	4.70176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.64
PM7_LUMO_Energy_ev	-0.769
PM7_COSMO_Area_square_ang	257.54
PM7_COSMO_Volue_cubic_ang	286.55
PM7_Electron_Affinity_ev	0.769
PM7_Ionization_Energy_ev	8.64
PM7_Energy_Gap_ev	7.871
PM7_Global_Hardness_ev	3.9355
PM7_Global_Softness_ev	0.25409731927328166
PM7_Chemical_Potential_ev	-4.7045
PM7_Electronigativity_ev	4.7045
PM7_Back_Donation_Energy_ev	-0.983875
PM7_Electrophilicity_ev	2.8118816224113834
OPENEYE_Name	2-(9-oxoacridin-10-yl)acetic acid
SMILES	c1ccc2c(c1)c(=O)c3ccccc3n2CC(=O)O
Canonical_SMILES	OC(=O)Cn1c2ccccc2c(=O)c2c1cccc2
InChI	1/C15H11NO3/c17-14(18)9-16-12-7-3-1-5-10(12)15(19)11-6-2-4-8-13(11)16/h1-8H,9H2,(H,17,18)/f/h17H
InChI_3D	1S/C15H11NO3/c17-14(18)9-16-12-7-3-1-5-10(12)15(19)11-6-2-4-8-13(11)16/h1-8H,9H2,(H,17,18)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,15,9,10,11,12,14,13,16,18,19,17/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(17,18)/F:1,2,3,4,5,6,7,8,15,9,10,11,12,14,13,16,19,18,17/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/rA:30nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;;s14;s11s12s15;d13;d14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s19;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.6012,.5067,0;2.602,-3.5046,0;2.6029,-2.5046,0;2.6038,-1.5046,0;2.5985,1.5067,0;1.7355,-4.0038,0;3.4676,-4.0054,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;2.1029,-2.5041,0;3.1029,-2.5051,0;3.4671,-4.5054,0;
Duplicates	DB13674
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13674.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13674.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13674.sdf