CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182548 (97606)

Formula C₁₃H₁₂N₂

MW 196.25

InChIKey YTQRHYCHEIXUIU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 3.2785

PSA 28.68

MR 63.3727

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.17896

PM7_Total_Energy_ev -2130.6803

PM7_Electronic_Energy_ev -13380.59252

PM7_Dipole_Debye 2.89643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.505

PM7_LUMO_Energy_ev -0.618

PM7_COSMO_Area_square_ang 230.1

PM7_COSMO_Volue_cubic_ang 242.44

PM7_Electron_Affinity_ev 0.618

PM7_Ionization_Energy_ev 8.505

PM7_Energy_Gap_ev 7.887

PM7_Global_Hardness_ev 3.9435

PM7_Global_Softness_ev 0.2535818435400025

PM7_Chemical_Potential_ev -4.5615

PM7_Electronigativity_ev 4.5615

PM7_Back_Donation_Energy_ev -0.985875

PM7_Electrophilicity_ev 2.638174496006086

OPENEYE_Name 1-ethyl-9~{H}-pyrido[3,4-b]indole

SMILES c1ccc2c(c1)c3ccnc(c3[nH]2)CC

Canonical_SMILES CCc1nccc2c1[nH]c1c2cccc1

InChI 1/C13H12N2/c1-2-11-13-10(7-8-14-11)9-5-3-4-6-12(9)15-13/h3-8,15H,2H2,1H3

InChI_3D 1S/C13H12N2/c1-2-11-13-10(7-8-14-11)9-5-3-4-6-12(9)15-13/h3-8,15H,2H2,1H3

AuxInfo 1/0/N:12,13,1,2,3,4,5,6,7,8,11,9,10,14,15/rA:27nCCCCCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5s7;d4s7;d8;s10;;s11s12;s6d11;s9s10;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s15;/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;4.5654,3.607,0;4.2571,2.6558,0;4.6201,.9615,0;2.1552,2.0893,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.1701,-.6803,0;4.6438,-.3705,0;4.0898,3.7612,0;5.0411,3.4529,0;4.7196,4.0827,0;3.7814,2.8099,0;4.7327,2.5016,0;2.1548,2.5893,0;

Duplicates ChEBI182548

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182548.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182548.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182548.sdf

Formula	C₁₃H₁₂N₂
MW	196.25
InChIKey	YTQRHYCHEIXUIU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	3.2785
PSA	28.68
MR	63.3727
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.17896
PM7_Total_Energy_ev	-2130.6803
PM7_Electronic_Energy_ev	-13380.59252
PM7_Dipole_Debye	2.89643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.505
PM7_LUMO_Energy_ev	-0.618
PM7_COSMO_Area_square_ang	230.1
PM7_COSMO_Volue_cubic_ang	242.44
PM7_Electron_Affinity_ev	0.618
PM7_Ionization_Energy_ev	8.505
PM7_Energy_Gap_ev	7.887
PM7_Global_Hardness_ev	3.9435
PM7_Global_Softness_ev	0.2535818435400025
PM7_Chemical_Potential_ev	-4.5615
PM7_Electronigativity_ev	4.5615
PM7_Back_Donation_Energy_ev	-0.985875
PM7_Electrophilicity_ev	2.638174496006086
OPENEYE_Name	1-ethyl-9~{H}-pyrido[3,4-b]indole
SMILES	c1ccc2c(c1)c3ccnc(c3[nH]2)CC
Canonical_SMILES	CCc1nccc2c1[nH]c1c2cccc1
InChI	1/C13H12N2/c1-2-11-13-10(7-8-14-11)9-5-3-4-6-12(9)15-13/h3-8,15H,2H2,1H3
InChI_3D	1S/C13H12N2/c1-2-11-13-10(7-8-14-11)9-5-3-4-6-12(9)15-13/h3-8,15H,2H2,1H3
AuxInfo	1/0/N:12,13,1,2,3,4,5,6,7,8,11,9,10,14,15/rA:27nCCCCCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5s7;d4s7;d8;s10;;s11s12;s6d11;s9s10;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s15;/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;4.5654,3.607,0;4.2571,2.6558,0;4.6201,.9615,0;2.1552,2.0893,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.1701,-.6803,0;4.6438,-.3705,0;4.0898,3.7612,0;5.0411,3.4529,0;4.7196,4.0827,0;3.7814,2.8099,0;4.7327,2.5016,0;2.1548,2.5893,0;
Duplicates	ChEBI182548
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182548.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182548.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182548.sdf