CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06981 (6320)

Formula C₁₃H₁₅NO₂

MW 217.27

InChIKey QRCBLBWFQJDFJQ-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 3.1362

PSA 53.09

MR 64.2645

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.29819

PM7_Total_Energy_ev -2576.34084

PM7_Electronic_Energy_ev -16374.29839

PM7_Dipole_Debye 2.17428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.587

PM7_LUMO_Energy_ev -0.248

PM7_COSMO_Area_square_ang 251.76

PM7_COSMO_Volue_cubic_ang 274.2

PM7_Electron_Affinity_ev 0.248

PM7_Ionization_Energy_ev 8.587

PM7_Energy_Gap_ev 8.339

PM7_Global_Hardness_ev 4.1695

PM7_Global_Softness_ev 0.2398369109005876

PM7_Chemical_Potential_ev -4.4175

PM7_Electronigativity_ev 4.4175

PM7_Back_Donation_Energy_ev -1.042375

PM7_Electrophilicity_ev 2.340125464684015

OPENEYE_Name (2~{S})-2-(1~{H}-indol-3-yl)pentanoic acid

SMILES c1ccc2c(c1)c(c[nH]2)C(C(=O)O)CCC

Canonical_SMILES CCC[C@@H](c1c[nH]c2c1cccc2)C(=O)O

InChI 1/C13H15NO2/c1-2-5-10(13(15)16)11-8-14-12-7-4-3-6-9(11)12/h3-4,6-8,10,14H,2,5H2,1H3,(H,15,16)/f/h15H

InChI_3D 1S/C13H15NO2/c1-2-5-10(13(15)16)11-8-14-12-7-4-3-6-9(11)12/h3-4,6-8,10,14H,2,5H2,1H3,(H,15,16)/t10-/m0/s1

AuxInfo 1/1/N:10,11,1,2,12,3,4,5,6,13,7,8,9,14,15,16/E:(15,16)/F:10,11,1,2,12,3,4,5,6,13,7,8,9,14,16,15/rA:31cCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s10;s11;s7s9s12;s5s8;d9;s9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s12;s12;s13;s14;s16;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.5435,-2.9279,0;6.0877,-1.05,0;5.1366,-1.3589,0;4.1856,-1.6679,0;3.2345,-1.9769,0;2.6938,1.3169,0;4.5216,-3.1359,0;2.8743,-3.6711,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;5.9332,-.5744,0;6.2422,-1.5255,0;6.5632,-.8955,0;5.2911,-1.8345,0;4.9822,-.8834,0;4.3401,-2.1434,0;4.0311,-1.1924,0;2.759,-2.1314,0;2.8483,1.7924,0;3.0288,-4.1466,0;

Duplicates DB06981

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06981.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06981.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06981.sdf

Formula	C₁₃H₁₅NO₂
MW	217.27
InChIKey	QRCBLBWFQJDFJQ-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	3.1362
PSA	53.09
MR	64.2645
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.29819
PM7_Total_Energy_ev	-2576.34084
PM7_Electronic_Energy_ev	-16374.29839
PM7_Dipole_Debye	2.17428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.587
PM7_LUMO_Energy_ev	-0.248
PM7_COSMO_Area_square_ang	251.76
PM7_COSMO_Volue_cubic_ang	274.2
PM7_Electron_Affinity_ev	0.248
PM7_Ionization_Energy_ev	8.587
PM7_Energy_Gap_ev	8.339
PM7_Global_Hardness_ev	4.1695
PM7_Global_Softness_ev	0.2398369109005876
PM7_Chemical_Potential_ev	-4.4175
PM7_Electronigativity_ev	4.4175
PM7_Back_Donation_Energy_ev	-1.042375
PM7_Electrophilicity_ev	2.340125464684015
OPENEYE_Name	(2~{S})-2-(1~{H}-indol-3-yl)pentanoic acid
SMILES	c1ccc2c(c1)c(c[nH]2)C(C(=O)O)CCC
Canonical_SMILES	CCC[C@@H](c1c[nH]c2c1cccc2)C(=O)O
InChI	1/C13H15NO2/c1-2-5-10(13(15)16)11-8-14-12-7-4-3-6-9(11)12/h3-4,6-8,10,14H,2,5H2,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C13H15NO2/c1-2-5-10(13(15)16)11-8-14-12-7-4-3-6-9(11)12/h3-4,6-8,10,14H,2,5H2,1H3,(H,15,16)/t10-/m0/s1
AuxInfo	1/1/N:10,11,1,2,12,3,4,5,6,13,7,8,9,14,15,16/E:(15,16)/F:10,11,1,2,12,3,4,5,6,13,7,8,9,14,16,15/rA:31cCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s10;s11;s7s9s12;s5s8;d9;s9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s12;s12;s13;s14;s16;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.5435,-2.9279,0;6.0877,-1.05,0;5.1366,-1.3589,0;4.1856,-1.6679,0;3.2345,-1.9769,0;2.6938,1.3169,0;4.5216,-3.1359,0;2.8743,-3.6711,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;5.9332,-.5744,0;6.2422,-1.5255,0;6.5632,-.8955,0;5.2911,-1.8345,0;4.9822,-.8834,0;4.3401,-2.1434,0;4.0311,-1.1924,0;2.759,-2.1314,0;2.8483,1.7924,0;3.0288,-4.1466,0;
Duplicates	DB06981
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06981.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06981.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06981.sdf