CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28136_p0 (8050)

Formula C₁₁H₁₄N₂

MW 174.25

InChIKey NCIKQJBVUNUXLW-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 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 2.3207

PSA 27.82

MR 55.6804

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.37909

PM7_Total_Energy_ev -1911.91227

PM7_Electronic_Energy_ev -11376.93636

PM7_Dipole_Debye 1.8485

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.376

PM7_LUMO_Energy_ev -0.094

PM7_COSMO_Area_square_ang 222.84

PM7_COSMO_Volue_cubic_ang 227.79

PM7_Electron_Affinity_ev 0.094

PM7_Ionization_Energy_ev 8.376

PM7_Energy_Gap_ev 8.282

PM7_Global_Hardness_ev 4.141

PM7_Global_Softness_ev 0.24148756339048538

PM7_Chemical_Potential_ev -4.235

PM7_Electronigativity_ev 4.235

PM7_Back_Donation_Energy_ev -1.03525

PM7_Electrophilicity_ev 2.1655668920550593

OPENEYE_Name 2-(1~{H}-indol-3-yl)-~{N}-methyl-ethanamine

SMILES c1ccc2c(c1)c(c[nH]2)CCNC

Canonical_SMILES CNCCc1c[nH]c2c1cccc2

InChI 1/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3

InChI_3D 1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3

AuxInfo 1/0/N:9,1,2,3,4,10,11,5,7,6,8,13,12/rA:27nCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7;s10;s5s8;s9s11;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;s13;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;5.0059,-2.5748,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.2628,-1.9057,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;5.3405,-2.2033,0;4.6713,-2.9464,0;5.3775,-2.9094,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.4662,-2.6902,0;2.8483,1.7924,0;4.3668,-1.4166,0;

Duplicates ChEBI28136_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28136_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28136_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28136_p0.sdf

Formula	C₁₁H₁₄N₂
MW	174.25
InChIKey	NCIKQJBVUNUXLW-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	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	2.3207
PSA	27.82
MR	55.6804
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.37909
PM7_Total_Energy_ev	-1911.91227
PM7_Electronic_Energy_ev	-11376.93636
PM7_Dipole_Debye	1.8485
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.376
PM7_LUMO_Energy_ev	-0.094
PM7_COSMO_Area_square_ang	222.84
PM7_COSMO_Volue_cubic_ang	227.79
PM7_Electron_Affinity_ev	0.094
PM7_Ionization_Energy_ev	8.376
PM7_Energy_Gap_ev	8.282
PM7_Global_Hardness_ev	4.141
PM7_Global_Softness_ev	0.24148756339048538
PM7_Chemical_Potential_ev	-4.235
PM7_Electronigativity_ev	4.235
PM7_Back_Donation_Energy_ev	-1.03525
PM7_Electrophilicity_ev	2.1655668920550593
OPENEYE_Name	2-(1~{H}-indol-3-yl)-~{N}-methyl-ethanamine
SMILES	c1ccc2c(c1)c(c[nH]2)CCNC
Canonical_SMILES	CNCCc1c[nH]c2c1cccc2
InChI	1/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3
InChI_3D	1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3
AuxInfo	1/0/N:9,1,2,3,4,10,11,5,7,6,8,13,12/rA:27nCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7;s10;s5s8;s9s11;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;s13;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;5.0059,-2.5748,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.2628,-1.9057,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;5.3405,-2.2033,0;4.6713,-2.9464,0;5.3775,-2.9094,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.4662,-2.6902,0;2.8483,1.7924,0;4.3668,-1.4166,0;
Duplicates	ChEBI28136_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28136_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28136_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28136_p0.sdf