CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194980_p7 (108175)

Formula C₁₁H₁₅N₂

MW 175.25

InChIKey ODIDITAYVOGYIV-MHAWQDMONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 0.8715

PSA 21.54

MR 57.0324

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 186.76471

PM7_Total_Energy_ev -1918.92451

PM7_Electronic_Energy_ev -11744.05791

PM7_Dipole_Debye 12.00492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.442

PM7_LUMO_Energy_ev -4.01

PM7_COSMO_Area_square_ang 226.01

PM7_COSMO_Volue_cubic_ang 233.64

PM7_Electron_Affinity_ev 4.01

PM7_Ionization_Energy_ev 11.442

PM7_Energy_Gap_ev 7.432

PM7_Global_Hardness_ev 3.716

PM7_Global_Softness_ev 0.2691065662002153

PM7_Chemical_Potential_ev -7.726

PM7_Electronigativity_ev 7.726

PM7_Back_Donation_Energy_ev -0.929

PM7_Electrophilicity_ev 8.031630247578041

OPENEYE_Name methyl-[(1-methylindol-6-yl)methyl]ammonium

SMILES c1cc(cc2c1ccn2C)C[NH2+]C

Canonical_SMILES C[NH2+]Cc1ccc2c(c1)n(C)cc2

InChI 1/C11H14N2/c1-12-8-9-3-4-10-5-6-13(2)11(10)7-9/h3-7,12H,8H2,1-2H3/p+1/fC11H15N2/h12H/q+1

InChI_3D 1S/C11H14N2/c1-12-8-9-3-4-10-5-6-13(2)11(10)7-9/h3-7,12H,8H2,1-2H3/p+1

AuxInfo 1/1/N:10,9,2,1,3,5,4,11,7,6,8,13,12/F:m/rA:28nCCCCCCCCCCCNN+HHHHHHHHHHHHHHH/rB:d1;;;d3;s1s3;s2d4;s4d6;;;s7;s5s8s9;s10s11;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s13;s13;/rC:.868,-.4978,0;;2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;3.0028,2.268,0;-2.6025,2.4981,0;-.8675,1.5032,0;2.6938,1.3169,0;-1.735,2.0007,0;.8677,-.9978,0;-.4327,-.2506,0;2.8483,-.788,0;.868,2.0138,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-2.3538,2.9319,0;-2.8512,2.0644,0;-3.0362,2.7468,0;-1.1162,1.0695,0;-.6188,1.937,0;-1.4863,2.4344,0;-1.9837,1.5669,0;

Duplicates ChEBI194980_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194980_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194980_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194980_p7.sdf

Formula	C₁₁H₁₅N₂
MW	175.25
InChIKey	ODIDITAYVOGYIV-MHAWQDMONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	0.8715
PSA	21.54
MR	57.0324
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	186.76471
PM7_Total_Energy_ev	-1918.92451
PM7_Electronic_Energy_ev	-11744.05791
PM7_Dipole_Debye	12.00492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.442
PM7_LUMO_Energy_ev	-4.01
PM7_COSMO_Area_square_ang	226.01
PM7_COSMO_Volue_cubic_ang	233.64
PM7_Electron_Affinity_ev	4.01
PM7_Ionization_Energy_ev	11.442
PM7_Energy_Gap_ev	7.432
PM7_Global_Hardness_ev	3.716
PM7_Global_Softness_ev	0.2691065662002153
PM7_Chemical_Potential_ev	-7.726
PM7_Electronigativity_ev	7.726
PM7_Back_Donation_Energy_ev	-0.929
PM7_Electrophilicity_ev	8.031630247578041
OPENEYE_Name	methyl-[(1-methylindol-6-yl)methyl]ammonium
SMILES	c1cc(cc2c1ccn2C)C[NH2+]C
Canonical_SMILES	C[NH2+]Cc1ccc2c(c1)n(C)cc2
InChI	1/C11H14N2/c1-12-8-9-3-4-10-5-6-13(2)11(10)7-9/h3-7,12H,8H2,1-2H3/p+1/fC11H15N2/h12H/q+1
InChI_3D	1S/C11H14N2/c1-12-8-9-3-4-10-5-6-13(2)11(10)7-9/h3-7,12H,8H2,1-2H3/p+1
AuxInfo	1/1/N:10,9,2,1,3,5,4,11,7,6,8,13,12/F:m/rA:28nCCCCCCCCCCCNN+HHHHHHHHHHHHHHH/rB:d1;;;d3;s1s3;s2d4;s4d6;;;s7;s5s8s9;s10s11;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s13;s13;/rC:.868,-.4978,0;;2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;3.0028,2.268,0;-2.6025,2.4981,0;-.8675,1.5032,0;2.6938,1.3169,0;-1.735,2.0007,0;.8677,-.9978,0;-.4327,-.2506,0;2.8483,-.788,0;.868,2.0138,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-2.3538,2.9319,0;-2.8512,2.0644,0;-3.0362,2.7468,0;-1.1162,1.0695,0;-.6188,1.937,0;-1.4863,2.4344,0;-1.9837,1.5669,0;
Duplicates	ChEBI194980_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194980_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194980_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194980_p7.sdf