CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28948_p0 (8508)

Formula C₁₁H₁₄N₂

MW 174.25

InChIKey OCDGBSUVYYVKQZ-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 1

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 2.2

logP 2.2295

PSA 19.03

MR 55.7747

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.45093

PM7_Total_Energy_ev -1911.67181

PM7_Electronic_Energy_ev -11669.47762

PM7_Dipole_Debye 2.99773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.243

PM7_LUMO_Energy_ev 0.066

PM7_COSMO_Area_square_ang 217.18

PM7_COSMO_Volue_cubic_ang 231.79

PM7_Electron_Affinity_ev -0.066

PM7_Ionization_Energy_ev 8.243

PM7_Energy_Gap_ev 8.309

PM7_Global_Hardness_ev 4.1545

PM7_Global_Softness_ev 0.2407028523288001

PM7_Chemical_Potential_ev -4.0885

PM7_Electronigativity_ev 4.0885

PM7_Back_Donation_Energy_ev -1.038625

PM7_Electrophilicity_ev 2.011774250812372

OPENEYE_Name 1-(1~{H}-indol-3-yl)-~{N},~{N}-dimethyl-methanamine

SMILES c1ccc2c(c1)c(c[nH]2)CN(C)C

Canonical_SMILES CN(Cc1c[nH]c2c1cccc2)C

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

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

AuxInfo 1/0/N:9,10,1,2,3,4,5,11,7,6,8,12,13/E:(1,2)/rA:27nCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s7;s5s8;s9s10s11;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;/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;2.6426,-2.9578,0;4.2899,-2.4226,0;3.0028,-1.2636,0;2.6938,1.3169,0;3.3117,-2.2146,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.271,-2.6232,0;3.0141,-3.2923,0;2.308,-3.3293,0;4.1859,-2.9117,0;4.7789,-2.5266,0;4.3939,-1.9335,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8483,1.7924,0;

Duplicates ChEBI28948_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28948_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28948_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28948_p0.sdf

Formula	C₁₁H₁₄N₂
MW	174.25
InChIKey	OCDGBSUVYYVKQZ-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	1
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	2.2
logP	2.2295
PSA	19.03
MR	55.7747
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.45093
PM7_Total_Energy_ev	-1911.67181
PM7_Electronic_Energy_ev	-11669.47762
PM7_Dipole_Debye	2.99773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.243
PM7_LUMO_Energy_ev	0.066
PM7_COSMO_Area_square_ang	217.18
PM7_COSMO_Volue_cubic_ang	231.79
PM7_Electron_Affinity_ev	-0.066
PM7_Ionization_Energy_ev	8.243
PM7_Energy_Gap_ev	8.309
PM7_Global_Hardness_ev	4.1545
PM7_Global_Softness_ev	0.2407028523288001
PM7_Chemical_Potential_ev	-4.0885
PM7_Electronigativity_ev	4.0885
PM7_Back_Donation_Energy_ev	-1.038625
PM7_Electrophilicity_ev	2.011774250812372
OPENEYE_Name	1-(1~{H}-indol-3-yl)-~{N},~{N}-dimethyl-methanamine
SMILES	c1ccc2c(c1)c(c[nH]2)CN(C)C
Canonical_SMILES	CN(Cc1c[nH]c2c1cccc2)C
InChI	1/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3
InChI_3D	1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3
AuxInfo	1/0/N:9,10,1,2,3,4,5,11,7,6,8,12,13/E:(1,2)/rA:27nCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s7;s5s8;s9s10s11;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;/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;2.6426,-2.9578,0;4.2899,-2.4226,0;3.0028,-1.2636,0;2.6938,1.3169,0;3.3117,-2.2146,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.271,-2.6232,0;3.0141,-3.2923,0;2.308,-3.3293,0;4.1859,-2.9117,0;4.7789,-2.5266,0;4.3939,-1.9335,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8483,1.7924,0;
Duplicates	ChEBI28948_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28948_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28948_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28948_p0.sdf