CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194980_p0 (108174)

Formula C₁₁H₁₄N₂

MW 174.25

InChIKey ODIDITAYVOGYIV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 3

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 1.97

logP 2.2886

PSA 16.96

MR 55.7747

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.33829

PM7_Total_Energy_ev -1911.65201

PM7_Electronic_Energy_ev -11470.40443

PM7_Dipole_Debye 1.43265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.198

PM7_LUMO_Energy_ev 0.068

PM7_COSMO_Area_square_ang 223.22

PM7_COSMO_Volue_cubic_ang 229.54

PM7_Electron_Affinity_ev -0.068

PM7_Ionization_Energy_ev 8.198

PM7_Energy_Gap_ev 8.266

PM7_Global_Hardness_ev 4.133

PM7_Global_Softness_ev 0.24195499637067505

PM7_Chemical_Potential_ev -4.065

PM7_Electronigativity_ev 4.065

PM7_Back_Donation_Energy_ev -1.03325

PM7_Electrophilicity_ev 1.999059399951609

OPENEYE_Name ~{N}-methyl-1-(1-methylindol-6-yl)methanamine

SMILES c1cc(cc2c1ccn2C)CNC

Canonical_SMILES CNCc1ccc2c(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

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

AuxInfo 1/0/N:10,9,2,1,3,5,4,11,7,6,8,13,12/rA:27nCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;;;d3;s1s3;s2d4;s4d6;;;s7;s5s8s9;s10s11;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;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;-1.738,3.0007,0;-.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;-2.2379,2.9992,0;-1.238,3.0022,0;-1.7394,3.5007,0;-1.1162,1.0695,0;-.6188,1.937,0;-2.1673,1.7494,0;

Duplicates ChEBI194980_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194980_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194980_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194980_p0.sdf

Formula	C₁₁H₁₄N₂
MW	174.25
InChIKey	ODIDITAYVOGYIV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	3
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	1.97
logP	2.2886
PSA	16.96
MR	55.7747
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.33829
PM7_Total_Energy_ev	-1911.65201
PM7_Electronic_Energy_ev	-11470.40443
PM7_Dipole_Debye	1.43265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.198
PM7_LUMO_Energy_ev	0.068
PM7_COSMO_Area_square_ang	223.22
PM7_COSMO_Volue_cubic_ang	229.54
PM7_Electron_Affinity_ev	-0.068
PM7_Ionization_Energy_ev	8.198
PM7_Energy_Gap_ev	8.266
PM7_Global_Hardness_ev	4.133
PM7_Global_Softness_ev	0.24195499637067505
PM7_Chemical_Potential_ev	-4.065
PM7_Electronigativity_ev	4.065
PM7_Back_Donation_Energy_ev	-1.03325
PM7_Electrophilicity_ev	1.999059399951609
OPENEYE_Name	~{N}-methyl-1-(1-methylindol-6-yl)methanamine
SMILES	c1cc(cc2c1ccn2C)CNC
Canonical_SMILES	CNCc1ccc2c(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
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
AuxInfo	1/0/N:10,9,2,1,3,5,4,11,7,6,8,13,12/rA:27nCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;;;d3;s1s3;s2d4;s4d6;;;s7;s5s8s9;s10s11;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;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;-1.738,3.0007,0;-.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;-2.2379,2.9992,0;-1.238,3.0022,0;-1.7394,3.5007,0;-1.1162,1.0695,0;-.6188,1.937,0;-2.1673,1.7494,0;
Duplicates	ChEBI194980_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194980_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194980_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194980_p0.sdf