CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17566 (6471)

Formula C₁₀H₈N₂

MW 156.19

InChIKey DMCPFOBLJMLSNX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 2.23398

PSA 39.58

MR 47.8207

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.1624

PM7_Total_Energy_ev -1707.62344

PM7_Electronic_Energy_ev -9082.45961

PM7_Dipole_Debye 5.07984

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.751

PM7_LUMO_Energy_ev -0.373

PM7_COSMO_Area_square_ang 193.51

PM7_COSMO_Volue_cubic_ang 195.75

PM7_Electron_Affinity_ev 0.373

PM7_Ionization_Energy_ev 8.751

PM7_Energy_Gap_ev 8.378

PM7_Global_Hardness_ev 4.189

PM7_Global_Softness_ev 0.23872045834328

PM7_Chemical_Potential_ev -4.562

PM7_Electronigativity_ev 4.562

PM7_Back_Donation_Energy_ev -1.04725

PM7_Electrophilicity_ev 2.4841064693244213

OPENEYE_Name 2-(1~{H}-indol-3-yl)acetonitrile

SMILES C(#N)Cc1c[nH]c2c1cccc2

Canonical_SMILES N#CCc1c[nH]c2c1cccc2

InChI 1/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2

InChI_3D 1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2

AuxInfo 1/0/N:2,3,4,5,10,1,6,8,7,9,11,12/rA:20nCCCCCCCCCCNNHHHHHHHH/rB:;d2;s2;s3;;d4;d6s7;d5s7;s1s8;t1;s6s9;s2;s3;s4;s5;s6;s10;s10;s12;/rC:3.3117,-2.2146,0;;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;3.0028,-1.2636,0;3.6207,-3.1657,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8483,1.7924,0;

Duplicates ChEBI17566

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17566.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17566.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17566.sdf

Formula	C₁₀H₈N₂
MW	156.19
InChIKey	DMCPFOBLJMLSNX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	2.23398
PSA	39.58
MR	47.8207
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.1624
PM7_Total_Energy_ev	-1707.62344
PM7_Electronic_Energy_ev	-9082.45961
PM7_Dipole_Debye	5.07984
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.751
PM7_LUMO_Energy_ev	-0.373
PM7_COSMO_Area_square_ang	193.51
PM7_COSMO_Volue_cubic_ang	195.75
PM7_Electron_Affinity_ev	0.373
PM7_Ionization_Energy_ev	8.751
PM7_Energy_Gap_ev	8.378
PM7_Global_Hardness_ev	4.189
PM7_Global_Softness_ev	0.23872045834328
PM7_Chemical_Potential_ev	-4.562
PM7_Electronigativity_ev	4.562
PM7_Back_Donation_Energy_ev	-1.04725
PM7_Electrophilicity_ev	2.4841064693244213
OPENEYE_Name	2-(1~{H}-indol-3-yl)acetonitrile
SMILES	C(#N)Cc1c[nH]c2c1cccc2
Canonical_SMILES	N#CCc1c[nH]c2c1cccc2
InChI	1/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
InChI_3D	1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
AuxInfo	1/0/N:2,3,4,5,10,1,6,8,7,9,11,12/rA:20nCCCCCCCCCCNNHHHHHHHH/rB:;d2;s2;s3;;d4;d6s7;d5s7;s1s8;t1;s6s9;s2;s3;s4;s5;s6;s10;s10;s12;/rC:3.3117,-2.2146,0;;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;3.0028,-1.2636,0;3.6207,-3.1657,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8483,1.7924,0;
Duplicates	ChEBI17566
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17566.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17566.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17566.sdf