CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185749_p0 (100348)

Formula C₁₂H₁₄N₂

MW 186.26

InChIKey JOFKCNJIUXPJAC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.82

logP 2.0937

PSA 19.03

MR 62.5417

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.85299

PM7_Total_Energy_ev -2034.62284

PM7_Electronic_Energy_ev -12859.41855

PM7_Dipole_Debye 3.12751

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.136

PM7_LUMO_Energy_ev 0.056

PM7_COSMO_Area_square_ang 221.87

PM7_COSMO_Volue_cubic_ang 234.61

PM7_Electron_Affinity_ev -0.056

PM7_Ionization_Energy_ev 8.136

PM7_Energy_Gap_ev 8.192

PM7_Global_Hardness_ev 4.096

PM7_Global_Softness_ev 0.244140625

PM7_Chemical_Potential_ev -4.04

PM7_Electronigativity_ev 4.04

PM7_Back_Donation_Energy_ev -1.024

PM7_Electrophilicity_ev 1.9923828125

OPENEYE_Name (2~{S})-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

SMILES c1ccc2c(c1)c3c([nH]2)CN(CC3)C

Canonical_SMILES CN1CCc2c(C1)[nH]c1c2cccc1

InChI 1/C12H14N2/c1-14-7-6-10-9-4-2-3-5-11(9)13-12(10)8-14/h2-5,13H,6-8H2,1H3

InChI_3D 1S/C12H14N2/c1-14-7-6-10-9-4-2-3-5-11(9)13-12(10)8-14/h2-5,13H,6-8H2,1H3

AuxInfo 1/0/N:12,1,2,3,4,9,11,10,5,6,7,8,13,14/rA:28cCCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;s8;s9;;s7s8;s10s11s12;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;3.3258,-.2052,0;3.9487,1.7045,0;4.3095,.0013,0;5.5979,1.1709,0;2.1552,2.0893,0;4.6201,.9615,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.512,-.6693,0;2.9011,-.4691,0;3.7612,2.168,0;4.3724,1.9699,0;4.8046,-.0683,0;4.3263,-.4984,0;5.4932,1.6598,0;5.7026,.682,0;6.0868,1.2756,0;2.1548,2.5893,0;

Duplicates ChEBI185749_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185749_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185749_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185749_p0.sdf

Formula	C₁₂H₁₄N₂
MW	186.26
InChIKey	JOFKCNJIUXPJAC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.82
logP	2.0937
PSA	19.03
MR	62.5417
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.85299
PM7_Total_Energy_ev	-2034.62284
PM7_Electronic_Energy_ev	-12859.41855
PM7_Dipole_Debye	3.12751
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.136
PM7_LUMO_Energy_ev	0.056
PM7_COSMO_Area_square_ang	221.87
PM7_COSMO_Volue_cubic_ang	234.61
PM7_Electron_Affinity_ev	-0.056
PM7_Ionization_Energy_ev	8.136
PM7_Energy_Gap_ev	8.192
PM7_Global_Hardness_ev	4.096
PM7_Global_Softness_ev	0.244140625
PM7_Chemical_Potential_ev	-4.04
PM7_Electronigativity_ev	4.04
PM7_Back_Donation_Energy_ev	-1.024
PM7_Electrophilicity_ev	1.9923828125
OPENEYE_Name	(2~{S})-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILES	c1ccc2c(c1)c3c([nH]2)CN(CC3)C
Canonical_SMILES	CN1CCc2c(C1)[nH]c1c2cccc1
InChI	1/C12H14N2/c1-14-7-6-10-9-4-2-3-5-11(9)13-12(10)8-14/h2-5,13H,6-8H2,1H3
InChI_3D	1S/C12H14N2/c1-14-7-6-10-9-4-2-3-5-11(9)13-12(10)8-14/h2-5,13H,6-8H2,1H3
AuxInfo	1/0/N:12,1,2,3,4,9,11,10,5,6,7,8,13,14/rA:28cCCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;s8;s9;;s7s8;s10s11s12;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;/rC:;-.3143,.9606,0;.9816,-.2059,0;.3605,1.7075,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;3.3258,-.2052,0;3.9487,1.7045,0;4.3095,.0013,0;5.5979,1.1709,0;2.1552,2.0893,0;4.6201,.9615,0;-.3337,-.3724,0;-.8034,1.0645,0;1.1369,-.6812,0;.2068,2.1833,0;3.512,-.6693,0;2.9011,-.4691,0;3.7612,2.168,0;4.3724,1.9699,0;4.8046,-.0683,0;4.3263,-.4984,0;5.4932,1.6598,0;5.7026,.682,0;6.0868,1.2756,0;2.1548,2.5893,0;
Duplicates	ChEBI185749_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185749_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185749_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185749_p0.sdf