CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185749_p7 (100349)

Formula C₁₂H₁₅N₂

MW 187.26

InChIKey JOFKCNJIUXPJAC-DQLSGEMQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.82

logP 2.3079

PSA 20.23

MR 63.5044

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 190.69889

PM7_Total_Energy_ev -2041.83576

PM7_Electronic_Energy_ev -13166.30341

PM7_Dipole_Debye 11.74465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.549

PM7_LUMO_Energy_ev -4.043

PM7_COSMO_Area_square_ang 223.97

PM7_COSMO_Volue_cubic_ang 238.69

PM7_Electron_Affinity_ev 4.043

PM7_Ionization_Energy_ev 11.549

PM7_Energy_Gap_ev 7.506

PM7_Global_Hardness_ev 3.753

PM7_Global_Softness_ev 0.2664535038635758

PM7_Chemical_Potential_ev -7.796

PM7_Electronigativity_ev 7.796

PM7_Back_Donation_Energy_ev -0.93825

PM7_Electrophilicity_ev 8.097204369837463

OPENEYE_Name (2~{S})-2-methyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indol-2-ium

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

Canonical_SMILES C[N@H+]1CCc2c(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/p+1/fC12H15N2/h14H/q+1

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/p+1

AuxInfo 1/1/N:12,1,2,3,4,9,11,10,5,6,7,8,13,14/F:m/rA:29cCCCCCCCCCCCCNN+HHHHHHHHHHHHHHH/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;s14;/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;5.6953,2.3423,0;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;5.3008,2.6495,0;6.0898,2.0351,0;6.0025,2.7368,0;2.1548,2.5893,0;5.0619,.7274,0;

Duplicates ChEBI185749_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185749_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185749_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185749_p7.sdf

Formula	C₁₂H₁₅N₂
MW	187.26
InChIKey	JOFKCNJIUXPJAC-DQLSGEMQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.82
logP	2.3079
PSA	20.23
MR	63.5044
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	190.69889
PM7_Total_Energy_ev	-2041.83576
PM7_Electronic_Energy_ev	-13166.30341
PM7_Dipole_Debye	11.74465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.549
PM7_LUMO_Energy_ev	-4.043
PM7_COSMO_Area_square_ang	223.97
PM7_COSMO_Volue_cubic_ang	238.69
PM7_Electron_Affinity_ev	4.043
PM7_Ionization_Energy_ev	11.549
PM7_Energy_Gap_ev	7.506
PM7_Global_Hardness_ev	3.753
PM7_Global_Softness_ev	0.2664535038635758
PM7_Chemical_Potential_ev	-7.796
PM7_Electronigativity_ev	7.796
PM7_Back_Donation_Energy_ev	-0.93825
PM7_Electrophilicity_ev	8.097204369837463
OPENEYE_Name	(2~{S})-2-methyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indol-2-ium
SMILES	c1ccc2c(c1)c3c([nH]2)C[NH+](CC3)C
Canonical_SMILES	C[N@H+]1CCc2c(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/p+1/fC12H15N2/h14H/q+1
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/p+1
AuxInfo	1/1/N:12,1,2,3,4,9,11,10,5,6,7,8,13,14/F:m/rA:29cCCCCCCCCCCCCNN+HHHHHHHHHHHHHHH/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;s14;/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;5.6953,2.3423,0;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;5.3008,2.6495,0;6.0898,2.0351,0;6.0025,2.7368,0;2.1548,2.5893,0;5.0619,.7274,0;
Duplicates	ChEBI185749_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185749_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185749_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185749_p7.sdf