CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187682_p7 (102091)

Formula C₉H₁₁N₂

MW 147.2

InChIKey FFBWKPKOXRMLNP-IRAZSWOCNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 0.9098

PSA 43.43

MR 47.2298

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 189.41018

PM7_Total_Energy_ev -1619.32793

PM7_Electronic_Energy_ev -8981.50133

PM7_Dipole_Debye 9.22764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.07

PM7_LUMO_Energy_ev -4.194

PM7_COSMO_Area_square_ang 184.03

PM7_COSMO_Volue_cubic_ang 186.72

PM7_Electron_Affinity_ev 4.194

PM7_Ionization_Energy_ev 12.07

PM7_Energy_Gap_ev 7.876

PM7_Global_Hardness_ev 3.938

PM7_Global_Softness_ev 0.25393600812595224

PM7_Chemical_Potential_ev -8.132

PM7_Electronigativity_ev 8.132

PM7_Back_Donation_Energy_ev -0.9845

PM7_Electrophilicity_ev 8.396320975114271

OPENEYE_Name 1~{H}-indol-4-ylmethylammonium

SMILES c1cc(c2cc[nH]c2c1)C[NH3+]

Canonical_SMILES [NH3+]Cc1cccc2c1cc[nH]2

InChI 1/C9H10N2/c10-6-7-2-1-3-9-8(7)4-5-11-9/h1-5,11H,6,10H2/p+1/fC9H11N2/h10H/q+1

InChI_3D 1S/C9H10N2/c10-6-7-2-1-3-9-8(7)4-5-11-9/h1-5,11H,6,10H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,9,7,6,8,11,10/F:m/rA:22nCCCCCCCCCNN+HHHHHHHHHHH/rB:d1;s1;;d4;s4;s2d6;d3s6;s7;s5s8;s9;s1;s2;s3;s4;s5;s9;s9;s10;s11;s11;s11;/rC:0,1.0058,0;;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;.8675,-1.4978,0;2.6938,1.3169,0;.867,-2.4978,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;1.3675,-1.4981,0;.3675,-1.4975,0;2.8483,1.7924,0;1.367,-2.4981,0;.367,-2.4975,0;.8667,-2.9978,0;

Duplicates ChEBI187682_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187682_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187682_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187682_p7.sdf

Formula	C₉H₁₁N₂
MW	147.2
InChIKey	FFBWKPKOXRMLNP-IRAZSWOCNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	0.9098
PSA	43.43
MR	47.2298
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	189.41018
PM7_Total_Energy_ev	-1619.32793
PM7_Electronic_Energy_ev	-8981.50133
PM7_Dipole_Debye	9.22764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.07
PM7_LUMO_Energy_ev	-4.194
PM7_COSMO_Area_square_ang	184.03
PM7_COSMO_Volue_cubic_ang	186.72
PM7_Electron_Affinity_ev	4.194
PM7_Ionization_Energy_ev	12.07
PM7_Energy_Gap_ev	7.876
PM7_Global_Hardness_ev	3.938
PM7_Global_Softness_ev	0.25393600812595224
PM7_Chemical_Potential_ev	-8.132
PM7_Electronigativity_ev	8.132
PM7_Back_Donation_Energy_ev	-0.9845
PM7_Electrophilicity_ev	8.396320975114271
OPENEYE_Name	1~{H}-indol-4-ylmethylammonium
SMILES	c1cc(c2cc[nH]c2c1)C[NH3+]
Canonical_SMILES	[NH3+]Cc1cccc2c1cc[nH]2
InChI	1/C9H10N2/c10-6-7-2-1-3-9-8(7)4-5-11-9/h1-5,11H,6,10H2/p+1/fC9H11N2/h10H/q+1
InChI_3D	1S/C9H10N2/c10-6-7-2-1-3-9-8(7)4-5-11-9/h1-5,11H,6,10H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,9,7,6,8,11,10/F:m/rA:22nCCCCCCCCCNN+HHHHHHHHHHH/rB:d1;s1;;d4;s4;s2d6;d3s6;s7;s5s8;s9;s1;s2;s3;s4;s5;s9;s9;s10;s11;s11;s11;/rC:0,1.0058,0;;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;.8675,-1.4978,0;2.6938,1.3169,0;.867,-2.4978,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;1.3675,-1.4981,0;.3675,-1.4975,0;2.8483,1.7924,0;1.367,-2.4981,0;.367,-2.4975,0;.8667,-2.9978,0;
Duplicates	ChEBI187682_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187682_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187682_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187682_p7.sdf