CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190030 (104126)

Formula C₁₆H₁₀N₂O₃

MW 278.27

InChIKey LTTIWDNLMMLJOI-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.46

logP 3.6743

PSA 79.12

MR 78.261

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.36169

PM7_Total_Energy_ev -3356.85514

PM7_Electronic_Energy_ev -22252.00906

PM7_Dipole_Debye 4.85556

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.694

PM7_LUMO_Energy_ev -1.204

PM7_COSMO_Area_square_ang 285.13

PM7_COSMO_Volue_cubic_ang 304.58

PM7_Electron_Affinity_ev 1.204

PM7_Ionization_Energy_ev 8.694

PM7_Energy_Gap_ev 7.49

PM7_Global_Hardness_ev 3.745

PM7_Global_Softness_ev 0.26702269692923897

PM7_Chemical_Potential_ev -4.949

PM7_Electronigativity_ev 4.949

PM7_Back_Donation_Energy_ev -0.93625

PM7_Electrophilicity_ev 3.270040186915888

OPENEYE_Name 1-(2-furyl)-9~{H}-pyrido[3,4-b]indole-3-carboxylic acid

SMILES c1ccc2c(c1)c3cc(nc(c3[nH]2)c4ccco4)C(=O)O

Canonical_SMILES OC(=O)c1nc(c2ccco2)c2c(c1)c1ccccc1[nH]2

InChI 1/C16H10N2O3/c19-16(20)12-8-10-9-4-1-2-5-11(9)17-14(10)15(18-12)13-6-3-7-21-13/h1-8,17H,(H,19,20)/f/h19H

InChI_3D 1S/C16H10N2O3/c19-16(20)12-8-10-9-4-1-2-5-11(9)17-14(10)15(18-12)13-6-3-7-21-13/h1-8,17H,(H,19,20)

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,9,10,11,15,14,12,13,16,18,17,19,21,20/E:(19,20)/F:1,2,3,4,5,6,8,7,9,10,11,15,14,12,13,16,18,17,21,19,20/rA:31nCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHH/rB:d1;;s1;s2;s3;;d3;d4;d7s9;d5s9;s10;d12;d6s13;s7;s15;s13d15;s11s12;d16;s8s14;s16;s1;s2;s3;s4;s5;s6;s7;s8;s18;s21;/rC:;-.3143,.9606,0;4.2556,4.2777,0;.9816,-.2059,0;.3605,1.7075,0;3.6686,3.4662,0;3.3258,-.2052,0;5.2064,3.9682,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;3.9487,1.7045,0;4.2571,2.6558,0;4.3095,.0013,0;4.9782,-.7423,0;4.6201,.9615,0;2.1552,2.0893,0;4.6686,-1.6931,0;5.212,2.9678,0;5.9565,-.5349,0;-.3337,-.3724,0;-.8034,1.0645,0;4.1007,4.7531,0;1.1369,-.6812,0;.2068,2.1833,0;3.1686,3.4658,0;3.1701,-.6803,0;5.6102,4.2631,0;2.1548,2.5893,0;6.2908,-.9067,0;

Duplicates ChEBI190030

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190030.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190030.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190030.sdf

Formula	C₁₆H₁₀N₂O₃
MW	278.27
InChIKey	LTTIWDNLMMLJOI-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.46
logP	3.6743
PSA	79.12
MR	78.261
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.36169
PM7_Total_Energy_ev	-3356.85514
PM7_Electronic_Energy_ev	-22252.00906
PM7_Dipole_Debye	4.85556
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.694
PM7_LUMO_Energy_ev	-1.204
PM7_COSMO_Area_square_ang	285.13
PM7_COSMO_Volue_cubic_ang	304.58
PM7_Electron_Affinity_ev	1.204
PM7_Ionization_Energy_ev	8.694
PM7_Energy_Gap_ev	7.49
PM7_Global_Hardness_ev	3.745
PM7_Global_Softness_ev	0.26702269692923897
PM7_Chemical_Potential_ev	-4.949
PM7_Electronigativity_ev	4.949
PM7_Back_Donation_Energy_ev	-0.93625
PM7_Electrophilicity_ev	3.270040186915888
OPENEYE_Name	1-(2-furyl)-9~{H}-pyrido[3,4-b]indole-3-carboxylic acid
SMILES	c1ccc2c(c1)c3cc(nc(c3[nH]2)c4ccco4)C(=O)O
Canonical_SMILES	OC(=O)c1nc(c2ccco2)c2c(c1)c1ccccc1[nH]2
InChI	1/C16H10N2O3/c19-16(20)12-8-10-9-4-1-2-5-11(9)17-14(10)15(18-12)13-6-3-7-21-13/h1-8,17H,(H,19,20)/f/h19H
InChI_3D	1S/C16H10N2O3/c19-16(20)12-8-10-9-4-1-2-5-11(9)17-14(10)15(18-12)13-6-3-7-21-13/h1-8,17H,(H,19,20)
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,9,10,11,15,14,12,13,16,18,17,19,21,20/E:(19,20)/F:1,2,3,4,5,6,8,7,9,10,11,15,14,12,13,16,18,17,21,19,20/rA:31nCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHH/rB:d1;;s1;s2;s3;;d3;d4;d7s9;d5s9;s10;d12;d6s13;s7;s15;s13d15;s11s12;d16;s8s14;s16;s1;s2;s3;s4;s5;s6;s7;s8;s18;s21;/rC:;-.3143,.9606,0;4.2556,4.2777,0;.9816,-.2059,0;.3605,1.7075,0;3.6686,3.4662,0;3.3258,-.2052,0;5.2064,3.9682,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;3.9487,1.7045,0;4.2571,2.6558,0;4.3095,.0013,0;4.9782,-.7423,0;4.6201,.9615,0;2.1552,2.0893,0;4.6686,-1.6931,0;5.212,2.9678,0;5.9565,-.5349,0;-.3337,-.3724,0;-.8034,1.0645,0;4.1007,4.7531,0;1.1369,-.6812,0;.2068,2.1833,0;3.1686,3.4658,0;3.1701,-.6803,0;5.6102,4.2631,0;2.1548,2.5893,0;6.2908,-.9067,0;
Duplicates	ChEBI190030
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190030.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190030.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190030.sdf