CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28948_p7 (8509)

Formula C₁₁H₁₅N₂

MW 175.25

InChIKey OCDGBSUVYYVKQZ-YZZXGAKLNA-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 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 0.8124

PSA 20.23

MR 57.0324

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 181.23598

PM7_Total_Energy_ev -1919.14852

PM7_Electronic_Energy_ev -11953.37429

PM7_Dipole_Debye 8.76927

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.922

PM7_LUMO_Energy_ev -3.85

PM7_COSMO_Area_square_ang 219.58

PM7_COSMO_Volue_cubic_ang 234.99

PM7_Electron_Affinity_ev 3.85

PM7_Ionization_Energy_ev 11.922

PM7_Energy_Gap_ev 8.072

PM7_Global_Hardness_ev 4.036

PM7_Global_Softness_ev 0.24777006937561943

PM7_Chemical_Potential_ev -7.886

PM7_Electronigativity_ev 7.886

PM7_Back_Donation_Energy_ev -1.009

PM7_Electrophilicity_ev 7.704285926660059

OPENEYE_Name 1~{H}-indol-3-ylmethyl(dimethyl)ammonium

SMILES c1ccc2c(c1)c(c[nH]2)C[NH+](C)C

Canonical_SMILES C[NH+](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/p+1/fC11H15N2/h13H/q+1

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/p+1

AuxInfo 1/1/N:9,10,1,2,3,4,5,11,7,6,8,12,13/E:(1,2)/F:m/E:m/rA:28nCCCCCCCCCCCNN+HHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s7;s5s8;s9s10s11;s1;s2;s3;s4;s5;s9;s9;s9;s10;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;2.3607,-2.5236,0;4.2628,-1.9057,0;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;2.2062,-2.0481,0;2.5152,-2.9992,0;1.8851,-2.6781,0;4.4173,-2.3812,0;4.1083,-1.4301,0;4.7383,-1.7512,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8483,1.7924,0;3.4662,-2.6902,0;

Duplicates ChEBI28948_p7;ChEBI136516

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28948_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28948_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28948_p7.sdf

Formula	C₁₁H₁₅N₂
MW	175.25
InChIKey	OCDGBSUVYYVKQZ-YZZXGAKLNA-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	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	0.8124
PSA	20.23
MR	57.0324
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	181.23598
PM7_Total_Energy_ev	-1919.14852
PM7_Electronic_Energy_ev	-11953.37429
PM7_Dipole_Debye	8.76927
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.922
PM7_LUMO_Energy_ev	-3.85
PM7_COSMO_Area_square_ang	219.58
PM7_COSMO_Volue_cubic_ang	234.99
PM7_Electron_Affinity_ev	3.85
PM7_Ionization_Energy_ev	11.922
PM7_Energy_Gap_ev	8.072
PM7_Global_Hardness_ev	4.036
PM7_Global_Softness_ev	0.24777006937561943
PM7_Chemical_Potential_ev	-7.886
PM7_Electronigativity_ev	7.886
PM7_Back_Donation_Energy_ev	-1.009
PM7_Electrophilicity_ev	7.704285926660059
OPENEYE_Name	1~{H}-indol-3-ylmethyl(dimethyl)ammonium
SMILES	c1ccc2c(c1)c(c[nH]2)C[NH+](C)C
Canonical_SMILES	C[NH+](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/p+1/fC11H15N2/h13H/q+1
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/p+1
AuxInfo	1/1/N:9,10,1,2,3,4,5,11,7,6,8,12,13/E:(1,2)/F:m/E:m/rA:28nCCCCCCCCCCCNN+HHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s7;s5s8;s9s10s11;s1;s2;s3;s4;s5;s9;s9;s9;s10;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;2.3607,-2.5236,0;4.2628,-1.9057,0;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;2.2062,-2.0481,0;2.5152,-2.9992,0;1.8851,-2.6781,0;4.4173,-2.3812,0;4.1083,-1.4301,0;4.7383,-1.7512,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8483,1.7924,0;3.4662,-2.6902,0;
Duplicates	ChEBI28948_p7;ChEBI136516
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28948_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28948_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28948_p7.sdf