CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183367 (98180)

Formula C₁₄H₁₅NO₄

MW 261.28

InChIKey VCBRLAVKGLDFSD-CUNFQGHENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.75

logP 2.5944

PSA 79.53

MR 71.1591

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.37071

PM7_Total_Energy_ev -3290.05426

PM7_Electronic_Energy_ev -21054.71584

PM7_Dipole_Debye 6.08051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.843

PM7_LUMO_Energy_ev -0.51

PM7_COSMO_Area_square_ang 287.61

PM7_COSMO_Volue_cubic_ang 311.33

PM7_Electron_Affinity_ev 0.51

PM7_Ionization_Energy_ev 8.843

PM7_Energy_Gap_ev 8.333

PM7_Global_Hardness_ev 4.1665

PM7_Global_Softness_ev 0.24000960038401536

PM7_Chemical_Potential_ev -4.6765

PM7_Electronigativity_ev 4.6765

PM7_Back_Donation_Energy_ev -1.041625

PM7_Electrophilicity_ev 2.624463248529941

OPENEYE_Name 1-(4-carboxybutyl)indole-3-carboxylic acid

SMILES c1ccc2c(c1)c(cn2CCCCC(=O)O)C(=O)O

Canonical_SMILES OC(=O)CCCCn1cc(c2c1cccc2)C(=O)O

InChI 1/C14H15NO4/c16-13(17)7-3-4-8-15-9-11(14(18)19)10-5-1-2-6-12(10)15/h1-2,5-6,9H,3-4,7-8H2,(H,16,17)(H,18,19)/f/h16,18H

InChI_3D 1S/C14H15NO4/c16-13(17)7-3-4-8-15-9-11(14(18)19)10-5-1-2-6-12(10)15/h1-2,5-6,9H,3-4,7-8H2,(H,16,17)(H,18,19)

AuxInfo 1/1/N:1,2,12,13,3,4,11,14,5,6,7,8,10,9,15,17,19,16,18/E:(16,17)(18,19)/F:1,2,12,13,3,4,11,14,5,6,7,8,10,9,15,19,17,18,16/rA:34nCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;;s10;s11;s12;s13;s5s8s14;d9;d10;s9;s10;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s18;s19;/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;3.0028,-1.2636,0;4.2388,6.0722,0;3.9298,5.1211,0;3.6208,4.1701,0;3.3118,3.219,0;3.0028,2.268,0;2.6938,1.3169,0;2.3336,-2.0067,0;5.217,6.2801,0;3.9809,-1.4715,0;3.5697,6.8153,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;4.4054,4.9666,0;3.4543,5.2756,0;4.0963,4.0156,0;3.1453,4.3246,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;4.1354,-1.9471,0;3.7242,7.2909,0;

Duplicates ChEBI183367

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183367.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183367.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183367.sdf

Formula	C₁₄H₁₅NO₄
MW	261.28
InChIKey	VCBRLAVKGLDFSD-CUNFQGHENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.75
logP	2.5944
PSA	79.53
MR	71.1591
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.37071
PM7_Total_Energy_ev	-3290.05426
PM7_Electronic_Energy_ev	-21054.71584
PM7_Dipole_Debye	6.08051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.843
PM7_LUMO_Energy_ev	-0.51
PM7_COSMO_Area_square_ang	287.61
PM7_COSMO_Volue_cubic_ang	311.33
PM7_Electron_Affinity_ev	0.51
PM7_Ionization_Energy_ev	8.843
PM7_Energy_Gap_ev	8.333
PM7_Global_Hardness_ev	4.1665
PM7_Global_Softness_ev	0.24000960038401536
PM7_Chemical_Potential_ev	-4.6765
PM7_Electronigativity_ev	4.6765
PM7_Back_Donation_Energy_ev	-1.041625
PM7_Electrophilicity_ev	2.624463248529941
OPENEYE_Name	1-(4-carboxybutyl)indole-3-carboxylic acid
SMILES	c1ccc2c(c1)c(cn2CCCCC(=O)O)C(=O)O
Canonical_SMILES	OC(=O)CCCCn1cc(c2c1cccc2)C(=O)O
InChI	1/C14H15NO4/c16-13(17)7-3-4-8-15-9-11(14(18)19)10-5-1-2-6-12(10)15/h1-2,5-6,9H,3-4,7-8H2,(H,16,17)(H,18,19)/f/h16,18H
InChI_3D	1S/C14H15NO4/c16-13(17)7-3-4-8-15-9-11(14(18)19)10-5-1-2-6-12(10)15/h1-2,5-6,9H,3-4,7-8H2,(H,16,17)(H,18,19)
AuxInfo	1/1/N:1,2,12,13,3,4,11,14,5,6,7,8,10,9,15,17,19,16,18/E:(16,17)(18,19)/F:1,2,12,13,3,4,11,14,5,6,7,8,10,9,15,19,17,18,16/rA:34nCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;;s10;s11;s12;s13;s5s8s14;d9;d10;s9;s10;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s18;s19;/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;3.0028,-1.2636,0;4.2388,6.0722,0;3.9298,5.1211,0;3.6208,4.1701,0;3.3118,3.219,0;3.0028,2.268,0;2.6938,1.3169,0;2.3336,-2.0067,0;5.217,6.2801,0;3.9809,-1.4715,0;3.5697,6.8153,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;4.4054,4.9666,0;3.4543,5.2756,0;4.0963,4.0156,0;3.1453,4.3246,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;4.1354,-1.9471,0;3.7242,7.2909,0;
Duplicates	ChEBI183367
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183367.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183367.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183367.sdf