CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190929 (104799)

Formula C₁₄H₁₂N₂O₂

MW 240.26

InChIKey CNUHEVWYPKFJHH-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 2.7333

PSA 65.98

MR 69.9515

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.72169

PM7_Total_Energy_ev -2844.49731

PM7_Electronic_Energy_ev -17877.8503

PM7_Dipole_Debye 2.81112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.693

PM7_LUMO_Energy_ev -0.816

PM7_COSMO_Area_square_ang 264.24

PM7_COSMO_Volue_cubic_ang 280.47

PM7_Electron_Affinity_ev 0.816

PM7_Ionization_Energy_ev 8.693

PM7_Energy_Gap_ev 7.877

PM7_Global_Hardness_ev 3.9385

PM7_Global_Softness_ev 0.2539037704709915

PM7_Chemical_Potential_ev -4.7545

PM7_Electronigativity_ev 4.7545

PM7_Back_Donation_Energy_ev -0.984625

PM7_Electrophilicity_ev 2.8697816744953664

OPENEYE_Name 3-(9~{H}-pyrido[3,4-b]indol-1-yl)propanoic acid

SMILES c1ccc2c(c1)c3ccnc(c3[nH]2)CCC(=O)O

Canonical_SMILES OC(=O)CCc1nccc2c1[nH]c1c2cccc1

InChI 1/C14H12N2O2/c17-13(18)6-5-12-14-10(7-8-15-12)9-3-1-2-4-11(9)16-14/h1-4,7-8,16H,5-6H2,(H,17,18)/f/h17H

InChI_3D 1S/C14H12N2O2/c17-13(18)6-5-12-14-10(7-8-15-12)9-3-1-2-4-11(9)16-14/h1-4,7-8,16H,5-6H2,(H,17,18)

AuxInfo 1/1/N:1,2,3,4,13,14,5,6,7,8,9,11,12,10,15,16,17,18/E:(17,18)/F:1,2,3,4,13,14,5,6,7,8,9,11,12,10,15,16,18,17/rA:30nCCCCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5s7;d4s7;d8;s10;;s11;s12s13;s6d11;s9s10;d12;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s16;s18;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;3.3258,-.2052,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;3.9487,1.7045,0;4.8738,4.5583,0;4.2571,2.6558,0;4.5654,3.607,0;4.6201,.9615,0;2.1552,2.0893,0;5.8518,4.7669,0;4.2042,5.301,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.1701,-.6803,0;4.6438,-.3705,0;3.7814,2.8099,0;4.7327,2.5016,0;5.0411,3.4529,0;4.0898,3.7612,0;2.1548,2.5893,0;4.3583,5.7766,0;

Duplicates ChEBI190929

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190929.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190929.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190929.sdf

Formula	C₁₄H₁₂N₂O₂
MW	240.26
InChIKey	CNUHEVWYPKFJHH-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	2.7333
PSA	65.98
MR	69.9515
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.72169
PM7_Total_Energy_ev	-2844.49731
PM7_Electronic_Energy_ev	-17877.8503
PM7_Dipole_Debye	2.81112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.693
PM7_LUMO_Energy_ev	-0.816
PM7_COSMO_Area_square_ang	264.24
PM7_COSMO_Volue_cubic_ang	280.47
PM7_Electron_Affinity_ev	0.816
PM7_Ionization_Energy_ev	8.693
PM7_Energy_Gap_ev	7.877
PM7_Global_Hardness_ev	3.9385
PM7_Global_Softness_ev	0.2539037704709915
PM7_Chemical_Potential_ev	-4.7545
PM7_Electronigativity_ev	4.7545
PM7_Back_Donation_Energy_ev	-0.984625
PM7_Electrophilicity_ev	2.8697816744953664
OPENEYE_Name	3-(9~{H}-pyrido[3,4-b]indol-1-yl)propanoic acid
SMILES	c1ccc2c(c1)c3ccnc(c3[nH]2)CCC(=O)O
Canonical_SMILES	OC(=O)CCc1nccc2c1[nH]c1c2cccc1
InChI	1/C14H12N2O2/c17-13(18)6-5-12-14-10(7-8-15-12)9-3-1-2-4-11(9)16-14/h1-4,7-8,16H,5-6H2,(H,17,18)/f/h17H
InChI_3D	1S/C14H12N2O2/c17-13(18)6-5-12-14-10(7-8-15-12)9-3-1-2-4-11(9)16-14/h1-4,7-8,16H,5-6H2,(H,17,18)
AuxInfo	1/1/N:1,2,3,4,13,14,5,6,7,8,9,11,12,10,15,16,17,18/E:(17,18)/F:1,2,3,4,13,14,5,6,7,8,9,11,12,10,15,16,18,17/rA:30nCCCCCCCCCCCCCCNNOOHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5s7;d4s7;d8;s10;;s11;s12s13;s6d11;s9s10;d12;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s16;s18;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;3.3258,-.2052,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;3.9487,1.7045,0;4.8738,4.5583,0;4.2571,2.6558,0;4.5654,3.607,0;4.6201,.9615,0;2.1552,2.0893,0;5.8518,4.7669,0;4.2042,5.301,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.1701,-.6803,0;4.6438,-.3705,0;3.7814,2.8099,0;4.7327,2.5016,0;5.0411,3.4529,0;4.0898,3.7612,0;2.1548,2.5893,0;4.3583,5.7766,0;
Duplicates	ChEBI190929
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190929.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190929.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190929.sdf