CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3323_p7 (1173)

Formula C₁₂H₁₅N₂

MW 187.26

InChIKey LPIJOZBIVDCQTE-JVVXUBPTNA-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 1

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 2.9176

PSA 32.4

MR 63.4101

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 184.33484

PM7_Total_Energy_ev -2042.10116

PM7_Electronic_Energy_ev -13272.20161

PM7_Dipole_Debye 11.65263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.587

PM7_LUMO_Energy_ev -3.787

PM7_COSMO_Area_square_ang 222.35

PM7_COSMO_Volue_cubic_ang 236.89

PM7_Electron_Affinity_ev 3.787

PM7_Ionization_Energy_ev 11.587

PM7_Energy_Gap_ev 7.8

PM7_Global_Hardness_ev 3.9

PM7_Global_Softness_ev 0.2564102564102564

PM7_Chemical_Potential_ev -7.687

PM7_Electronigativity_ev 7.687

PM7_Back_Donation_Energy_ev -0.975

PM7_Electrophilicity_ev 7.575637051282051

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

SMILES c1ccc2c(c1)c3c([nH]2)C([NH2+]CC3)C

Canonical_SMILES C[C@H]1[NH2+]CCc2c1[nH]c1c2cccc1

InChI 1/C12H14N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,8,13-14H,6-7H2,1H3/p+1/fC12H15N2/h13H/q+1

InChI_3D 1S/C12H14N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,8,13-14H,6-7H2,1H3/p+1/t8-/m1/s1

AuxInfo 1/1/N:12,1,2,3,4,9,10,11,5,6,7,8,14,13/F:m/rA:29cCCCCCCCCCCCCNN+HHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;s9;s8;s11;s7s8;s10s11;s1;s2;s3;s4;s9;s9;s10;s10;s11;s12;s12;s12;s13;s14;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;4.3095,.0013,0;3.9487,1.7045,0;5.4318,2.6334,0;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;4.8046,-.0683,0;4.3263,-.4984,0;3.7612,2.168,0;5.1664,3.0572,0;5.6972,2.2097,0;5.8556,2.8988,0;2.1548,2.5893,0;4.9273,1.356,0;5.0619,.7274,0;

Duplicates ChEBI3323_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3323_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3323_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3323_p7.sdf

Formula	C₁₂H₁₅N₂
MW	187.26
InChIKey	LPIJOZBIVDCQTE-JVVXUBPTNA-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	1
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	2.9176
PSA	32.4
MR	63.4101
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	184.33484
PM7_Total_Energy_ev	-2042.10116
PM7_Electronic_Energy_ev	-13272.20161
PM7_Dipole_Debye	11.65263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.587
PM7_LUMO_Energy_ev	-3.787
PM7_COSMO_Area_square_ang	222.35
PM7_COSMO_Volue_cubic_ang	236.89
PM7_Electron_Affinity_ev	3.787
PM7_Ionization_Energy_ev	11.587
PM7_Energy_Gap_ev	7.8
PM7_Global_Hardness_ev	3.9
PM7_Global_Softness_ev	0.2564102564102564
PM7_Chemical_Potential_ev	-7.687
PM7_Electronigativity_ev	7.687
PM7_Back_Donation_Energy_ev	-0.975
PM7_Electrophilicity_ev	7.575637051282051
OPENEYE_Name	(1~{R})-1-methyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indol-2-ium
SMILES	c1ccc2c(c1)c3c([nH]2)C([NH2+]CC3)C
Canonical_SMILES	C[C@H]1[NH2+]CCc2c1[nH]c1c2cccc1
InChI	1/C12H14N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,8,13-14H,6-7H2,1H3/p+1/fC12H15N2/h13H/q+1
InChI_3D	1S/C12H14N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,8,13-14H,6-7H2,1H3/p+1/t8-/m1/s1
AuxInfo	1/1/N:12,1,2,3,4,9,10,11,5,6,7,8,14,13/F:m/rA:29cCCCCCCCCCCCCNN+HHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;s9;s8;s11;s7s8;s10s11;s1;s2;s3;s4;s9;s9;s10;s10;s11;s12;s12;s12;s13;s14;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;4.3095,.0013,0;3.9487,1.7045,0;5.4318,2.6334,0;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;4.8046,-.0683,0;4.3263,-.4984,0;3.7612,2.168,0;5.1664,3.0572,0;5.6972,2.2097,0;5.8556,2.8988,0;2.1548,2.5893,0;4.9273,1.356,0;5.0619,.7274,0;
Duplicates	ChEBI3323_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3323_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3323_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3323_p7.sdf