CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06980 (6319)

Formula C₁₄H₁₇NO₂

MW 231.29

InChIKey RCBHCHBXRBYJGU-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 4

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 3.03

logP 3.5263

PSA 53.09

MR 69.0715

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.43719

PM7_Total_Energy_ev -2726.30201

PM7_Electronic_Energy_ev -18006.40274

PM7_Dipole_Debye 2.19661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.586

PM7_LUMO_Energy_ev -0.246

PM7_COSMO_Area_square_ang 271.64

PM7_COSMO_Volue_cubic_ang 295.6

PM7_Electron_Affinity_ev 0.246

PM7_Ionization_Energy_ev 8.586

PM7_Energy_Gap_ev 8.34

PM7_Global_Hardness_ev 4.17

PM7_Global_Softness_ev 0.23980815347721823

PM7_Chemical_Potential_ev -4.416

PM7_Electronigativity_ev 4.416

PM7_Back_Donation_Energy_ev -1.0425

PM7_Electrophilicity_ev 2.3382561151079138

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

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

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

InChI 1/C14H17NO2/c1-2-3-6-11(14(16)17)12-9-15-13-8-5-4-7-10(12)13/h4-5,7-9,11,15H,2-3,6H2,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C14H17NO2/c1-2-3-6-11(14(16)17)12-9-15-13-8-5-4-7-10(12)13/h4-5,7-9,11,15H,2-3,6H2,1H3,(H,16,17)/t11-/m0/s1

AuxInfo 1/1/N:10,11,12,1,2,13,3,4,5,6,14,7,8,9,15,16,17/E:(16,17)/F:10,11,12,1,2,13,3,4,5,6,14,7,8,9,15,17,16/rA:34cCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s10;s11;s12;s7s9s13;s5s8;d9;s9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;/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;7.0388,-.741,0;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;2.8743,-3.6711,0;4.5216,-3.1359,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;6.8843,-.2655,0;7.1933,-1.2165,0;7.5143,-.5865,0;6.2422,-1.5255,0;5.9332,-.5744,0;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;4.6761,-3.6114,0;

Duplicates DB06980

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06980.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06980.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06980.sdf

Formula	C₁₄H₁₇NO₂
MW	231.29
InChIKey	RCBHCHBXRBYJGU-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	4
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	3.03
logP	3.5263
PSA	53.09
MR	69.0715
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.43719
PM7_Total_Energy_ev	-2726.30201
PM7_Electronic_Energy_ev	-18006.40274
PM7_Dipole_Debye	2.19661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.586
PM7_LUMO_Energy_ev	-0.246
PM7_COSMO_Area_square_ang	271.64
PM7_COSMO_Volue_cubic_ang	295.6
PM7_Electron_Affinity_ev	0.246
PM7_Ionization_Energy_ev	8.586
PM7_Energy_Gap_ev	8.34
PM7_Global_Hardness_ev	4.17
PM7_Global_Softness_ev	0.23980815347721823
PM7_Chemical_Potential_ev	-4.416
PM7_Electronigativity_ev	4.416
PM7_Back_Donation_Energy_ev	-1.0425
PM7_Electrophilicity_ev	2.3382561151079138
OPENEYE_Name	(2~{S})-2-(1~{H}-indol-3-yl)hexanoic acid
SMILES	c1ccc2c(c1)c(c[nH]2)C(C(=O)O)CCCC
Canonical_SMILES	CCCC[C@@H](c1c[nH]c2c1cccc2)C(=O)O
InChI	1/C14H17NO2/c1-2-3-6-11(14(16)17)12-9-15-13-8-5-4-7-10(12)13/h4-5,7-9,11,15H,2-3,6H2,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C14H17NO2/c1-2-3-6-11(14(16)17)12-9-15-13-8-5-4-7-10(12)13/h4-5,7-9,11,15H,2-3,6H2,1H3,(H,16,17)/t11-/m0/s1
AuxInfo	1/1/N:10,11,12,1,2,13,3,4,5,6,14,7,8,9,15,16,17/E:(16,17)/F:10,11,12,1,2,13,3,4,5,6,14,7,8,9,15,17,16/rA:34cCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s10;s11;s12;s7s9s13;s5s8;d9;s9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;/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;7.0388,-.741,0;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;2.8743,-3.6711,0;4.5216,-3.1359,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;6.8843,-.2655,0;7.1933,-1.2165,0;7.5143,-.5865,0;6.2422,-1.5255,0;5.9332,-.5744,0;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;4.6761,-3.6114,0;
Duplicates	DB06980
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06980.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06980.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06980.sdf