CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07958 (7469)

Formula C₁₅H₁₈N₂O₃

MW 274.32

InChIKey OMLOGGCSARAIGZ-KMRUDUCGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 2.4756

PSA 96.18

MR 77.1039

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.62441

PM7_Total_Energy_ev -3344.88753

PM7_Electronic_Energy_ev -22880.7344

PM7_Dipole_Debye 3.07745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.408

PM7_LUMO_Energy_ev -0.212

PM7_COSMO_Area_square_ang 310.95

PM7_COSMO_Volue_cubic_ang 334.46

PM7_Electron_Affinity_ev 0.212

PM7_Ionization_Energy_ev 8.408

PM7_Energy_Gap_ev 8.196

PM7_Global_Hardness_ev 4.098

PM7_Global_Softness_ev 0.2440214738897023

PM7_Chemical_Potential_ev -4.31

PM7_Electronigativity_ev 4.31

PM7_Back_Donation_Energy_ev -1.0245

PM7_Electrophilicity_ev 2.2664836505612493

OPENEYE_Name 2-[2-(2-amino-2-oxo-ethyl)-5-propyl-1~{H}-indol-7-yl]acetic acid

SMILES c1c2cc([nH]c2c(cc1CCC)CC(=O)O)CC(=O)N

Canonical_SMILES CCCc1cc(CC(=O)O)c2c(c1)cc([nH]2)CC(=O)N

InChI 1/C15H18N2O3/c1-2-3-9-4-10-6-12(8-13(16)18)17-15(10)11(5-9)7-14(19)20/h4-6,17H,2-3,7-8H2,1H3,(H2,16,18)(H,19,20)/f/h19H,16H2

InChI_3D 1S/C15H18N2O3/c1-2-3-9-4-10-6-12(8-13(16)18)17-15(10)11(5-9)7-14(19)20/h4-6,17H,2-3,7-8H2,1H3,(H2,16,18)(H,19,20)

AuxInfo 1/1/N:11,15,13,1,3,2,12,14,5,4,6,8,9,10,7,17,16,18,19,20/E:(19,20)/F:11,15,13,1,3,2,12,14,5,4,6,8,9,10,7,17,16,18,20,19/rA:38nCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;s3;s4d6;d2;;;;s6s10;s5;s8s9;s11s13;s7s8;s9;d9;d10;s10;s1;s2;s3;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s20;/rC:.868,-.4978,0;2.6938,-.3125,0;0,1.0058,0;1.736,-.0012,0;;.868,1.5138,0;1.736,1.0058,0;3.2858,.5023,0;5.2858,.5024,0;.868,3.5138,0;.1372,-2.2319,0;.868,2.5138,0;-.8653,-.5013,0;4.2858,.5024,0;-.3641,-1.3666,0;2.6938,1.3169,0;5.7857,1.3685,0;5.7859,-.3636,0;1.734,4.0138,0;.002,4.0138,0;.8677,-.9978,0;2.8483,-.788,0;-.4337,1.2545,0;.5699,-1.9812,0;-.2955,-2.4825,0;.3878,-2.6645,0;.368,2.5138,0;1.368,2.5138,0;-1.1159,-.0686,0;-1.298,-.7519,0;4.2858,1.0024,0;4.2858,.0024,0;-.7967,-1.6172,0;.0686,-1.1159,0;2.8483,1.7924,0;5.5357,1.8015,0;6.2857,1.3685,0;.002,4.5138,0;

Duplicates DB07958

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07958.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07958.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07958.sdf

Formula	C₁₅H₁₈N₂O₃
MW	274.32
InChIKey	OMLOGGCSARAIGZ-KMRUDUCGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	2.4756
PSA	96.18
MR	77.1039
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.62441
PM7_Total_Energy_ev	-3344.88753
PM7_Electronic_Energy_ev	-22880.7344
PM7_Dipole_Debye	3.07745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.408
PM7_LUMO_Energy_ev	-0.212
PM7_COSMO_Area_square_ang	310.95
PM7_COSMO_Volue_cubic_ang	334.46
PM7_Electron_Affinity_ev	0.212
PM7_Ionization_Energy_ev	8.408
PM7_Energy_Gap_ev	8.196
PM7_Global_Hardness_ev	4.098
PM7_Global_Softness_ev	0.2440214738897023
PM7_Chemical_Potential_ev	-4.31
PM7_Electronigativity_ev	4.31
PM7_Back_Donation_Energy_ev	-1.0245
PM7_Electrophilicity_ev	2.2664836505612493
OPENEYE_Name	2-[2-(2-amino-2-oxo-ethyl)-5-propyl-1~{H}-indol-7-yl]acetic acid
SMILES	c1c2cc([nH]c2c(cc1CCC)CC(=O)O)CC(=O)N
Canonical_SMILES	CCCc1cc(CC(=O)O)c2c(c1)cc([nH]2)CC(=O)N
InChI	1/C15H18N2O3/c1-2-3-9-4-10-6-12(8-13(16)18)17-15(10)11(5-9)7-14(19)20/h4-6,17H,2-3,7-8H2,1H3,(H2,16,18)(H,19,20)/f/h19H,16H2
InChI_3D	1S/C15H18N2O3/c1-2-3-9-4-10-6-12(8-13(16)18)17-15(10)11(5-9)7-14(19)20/h4-6,17H,2-3,7-8H2,1H3,(H2,16,18)(H,19,20)
AuxInfo	1/1/N:11,15,13,1,3,2,12,14,5,4,6,8,9,10,7,17,16,18,19,20/E:(19,20)/F:11,15,13,1,3,2,12,14,5,4,6,8,9,10,7,17,16,18,20,19/rA:38nCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;s3;s4d6;d2;;;;s6s10;s5;s8s9;s11s13;s7s8;s9;d9;d10;s10;s1;s2;s3;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s20;/rC:.868,-.4978,0;2.6938,-.3125,0;0,1.0058,0;1.736,-.0012,0;;.868,1.5138,0;1.736,1.0058,0;3.2858,.5023,0;5.2858,.5024,0;.868,3.5138,0;.1372,-2.2319,0;.868,2.5138,0;-.8653,-.5013,0;4.2858,.5024,0;-.3641,-1.3666,0;2.6938,1.3169,0;5.7857,1.3685,0;5.7859,-.3636,0;1.734,4.0138,0;.002,4.0138,0;.8677,-.9978,0;2.8483,-.788,0;-.4337,1.2545,0;.5699,-1.9812,0;-.2955,-2.4825,0;.3878,-2.6645,0;.368,2.5138,0;1.368,2.5138,0;-1.1159,-.0686,0;-1.298,-.7519,0;4.2858,1.0024,0;4.2858,.0024,0;-.7967,-1.6172,0;.0686,-1.1159,0;2.8483,1.7924,0;5.5357,1.8015,0;6.2857,1.3685,0;.002,4.5138,0;
Duplicates	DB07958
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07958.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07958.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07958.sdf