CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194964_p7 (108154)

Formula C₁₀H₁₃N₂

MW 161.23

InChIKey XYCZKICJSDSNOW-JBXQLBAZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 0.9202

PSA 32.57

MR 52.1311

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 188.68094

PM7_Total_Energy_ev -1769.10853

PM7_Electronic_Energy_ev -10309.18524

PM7_Dipole_Debye 12.02168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.534

PM7_LUMO_Energy_ev -3.852

PM7_COSMO_Area_square_ang 204.98

PM7_COSMO_Volue_cubic_ang 209.87

PM7_Electron_Affinity_ev 3.852

PM7_Ionization_Energy_ev 11.534

PM7_Energy_Gap_ev 7.682

PM7_Global_Hardness_ev 3.841

PM7_Global_Softness_ev 0.26034886748242647

PM7_Chemical_Potential_ev -7.693

PM7_Electronigativity_ev 7.693

PM7_Back_Donation_Energy_ev -0.96025

PM7_Electrophilicity_ev 7.704015751106483

OPENEYE_Name (1-methylindol-5-yl)methylammonium

SMILES c1cc2c(ccn2C)cc1C[NH3+]

Canonical_SMILES [NH3+]Cc1ccc2c(c1)ccn2C

InChI 1/C10H12N2/c1-12-5-4-9-6-8(7-11)2-3-10(9)12/h2-6H,7,11H2,1H3/p+1/fC10H13N2/h11H/q+1

InChI_3D 1S/C10H12N2/c1-12-5-4-9-6-8(7-11)2-3-10(9)12/h2-6H,7,11H2,1H3/p+1

AuxInfo 1/1/N:9,1,2,3,5,4,10,7,6,8,12,11/F:m/rA:25nCCCCCCCCCCNN+HHHHHHHHHHHHH/rB:d1;;;d3;s3s4;s1d4;s2d6;;s7;s5s8s9;s10;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s12;s12;s12;/rC:0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;1.736,1.0058,0;3.0028,2.268,0;-.8653,-.5013,0;2.6938,1.3169,0;-1.7306,-1.0025,0;-.4337,1.2545,0;.868,2.0138,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-1.1159,-.0686,0;-.6147,-.9339,0;-1.9812,-.5699,0;-2.1633,-1.2531,0;-1.48,-1.4352,0;

Duplicates ChEBI194964_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194964_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194964_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194964_p7.sdf

Formula	C₁₀H₁₃N₂
MW	161.23
InChIKey	XYCZKICJSDSNOW-JBXQLBAZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	0.9202
PSA	32.57
MR	52.1311
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	188.68094
PM7_Total_Energy_ev	-1769.10853
PM7_Electronic_Energy_ev	-10309.18524
PM7_Dipole_Debye	12.02168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.534
PM7_LUMO_Energy_ev	-3.852
PM7_COSMO_Area_square_ang	204.98
PM7_COSMO_Volue_cubic_ang	209.87
PM7_Electron_Affinity_ev	3.852
PM7_Ionization_Energy_ev	11.534
PM7_Energy_Gap_ev	7.682
PM7_Global_Hardness_ev	3.841
PM7_Global_Softness_ev	0.26034886748242647
PM7_Chemical_Potential_ev	-7.693
PM7_Electronigativity_ev	7.693
PM7_Back_Donation_Energy_ev	-0.96025
PM7_Electrophilicity_ev	7.704015751106483
OPENEYE_Name	(1-methylindol-5-yl)methylammonium
SMILES	c1cc2c(ccn2C)cc1C[NH3+]
Canonical_SMILES	[NH3+]Cc1ccc2c(c1)ccn2C
InChI	1/C10H12N2/c1-12-5-4-9-6-8(7-11)2-3-10(9)12/h2-6H,7,11H2,1H3/p+1/fC10H13N2/h11H/q+1
InChI_3D	1S/C10H12N2/c1-12-5-4-9-6-8(7-11)2-3-10(9)12/h2-6H,7,11H2,1H3/p+1
AuxInfo	1/1/N:9,1,2,3,5,4,10,7,6,8,12,11/F:m/rA:25nCCCCCCCCCCNN+HHHHHHHHHHHHH/rB:d1;;;d3;s3s4;s1d4;s2d6;;s7;s5s8s9;s10;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s12;s12;s12;/rC:0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;1.736,1.0058,0;3.0028,2.268,0;-.8653,-.5013,0;2.6938,1.3169,0;-1.7306,-1.0025,0;-.4337,1.2545,0;.868,2.0138,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-1.1159,-.0686,0;-.6147,-.9339,0;-1.9812,-.5699,0;-2.1633,-1.2531,0;-1.48,-1.4352,0;
Duplicates	ChEBI194964_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194964_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194964_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194964_p7.sdf