CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02740 (3012)

Formula C₁₂H₁₃NO₂

MW 203.24

InChIKey JTEDVYBZBROSJT-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

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 1.7

logP 2.5752

PSA 53.09

MR 59.4575

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.33025

PM7_Total_Energy_ev -2426.46889

PM7_Electronic_Energy_ev -14293.09109

PM7_Dipole_Debye 3.50928

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.479

PM7_LUMO_Energy_ev -0.185

PM7_COSMO_Area_square_ang 236.92

PM7_COSMO_Volue_cubic_ang 250.56

PM7_Electron_Affinity_ev 0.185

PM7_Ionization_Energy_ev 8.479

PM7_Energy_Gap_ev 8.294

PM7_Global_Hardness_ev 4.147

PM7_Global_Softness_ev 0.24113817217265493

PM7_Chemical_Potential_ev -4.332

PM7_Electronigativity_ev 4.332

PM7_Back_Donation_Energy_ev -1.03675

PM7_Electrophilicity_ev 2.2626264769713047

OPENEYE_Name 4-(1~{H}-indol-3-yl)butanoic acid

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

Canonical_SMILES OC(=O)CCCc1c[nH]c2c1cccc2

InChI 1/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)/f/h14H

InChI_3D 1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)

AuxInfo 1/1/N:1,2,12,10,3,4,11,5,7,6,8,9,13,14,15/E:(14,15)/F:1,2,12,10,3,4,11,5,7,6,8,9,13,15,14/rA:28nCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7;s9;s10s11;s5s8;d9;s9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s15;/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;3.9297,-4.1168,0;3.0028,-1.2636,0;3.6207,-3.1657,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.2605,-4.8599,0;4.9078,-4.3247,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;5.0623,-4.8003,0;

Duplicates DB02740

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02740.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02740.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02740.sdf

Formula	C₁₂H₁₃NO₂
MW	203.24
InChIKey	JTEDVYBZBROSJT-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
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	1.7
logP	2.5752
PSA	53.09
MR	59.4575
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.33025
PM7_Total_Energy_ev	-2426.46889
PM7_Electronic_Energy_ev	-14293.09109
PM7_Dipole_Debye	3.50928
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.479
PM7_LUMO_Energy_ev	-0.185
PM7_COSMO_Area_square_ang	236.92
PM7_COSMO_Volue_cubic_ang	250.56
PM7_Electron_Affinity_ev	0.185
PM7_Ionization_Energy_ev	8.479
PM7_Energy_Gap_ev	8.294
PM7_Global_Hardness_ev	4.147
PM7_Global_Softness_ev	0.24113817217265493
PM7_Chemical_Potential_ev	-4.332
PM7_Electronigativity_ev	4.332
PM7_Back_Donation_Energy_ev	-1.03675
PM7_Electrophilicity_ev	2.2626264769713047
OPENEYE_Name	4-(1~{H}-indol-3-yl)butanoic acid
SMILES	c1ccc2c(c1)c(c[nH]2)CCCC(=O)O
Canonical_SMILES	OC(=O)CCCc1c[nH]c2c1cccc2
InChI	1/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)/f/h14H
InChI_3D	1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
AuxInfo	1/1/N:1,2,12,10,3,4,11,5,7,6,8,9,13,14,15/E:(14,15)/F:1,2,12,10,3,4,11,5,7,6,8,9,13,15,14/rA:28nCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7;s9;s10s11;s5s8;d9;s9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s15;/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;3.9297,-4.1168,0;3.0028,-1.2636,0;3.6207,-3.1657,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.2605,-4.8599,0;4.9078,-4.3247,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;5.0623,-4.8003,0;
Duplicates	DB02740
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02740.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02740.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02740.sdf