CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194879 (108067)

Formula C₁₀H₈N₂

MW 156.19

InChIKey DYOVHBKIEBCIIE-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 0

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 2.04998

PSA 28.72

MR 47.915

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.56321

PM7_Total_Energy_ev -1707.39162

PM7_Electronic_Energy_ev -9156.39913

PM7_Dipole_Debye 7.12893

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.779

PM7_LUMO_Energy_ev -0.858

PM7_COSMO_Area_square_ang 192.78

PM7_COSMO_Volue_cubic_ang 196.5

PM7_Electron_Affinity_ev 0.858

PM7_Ionization_Energy_ev 8.779

PM7_Energy_Gap_ev 7.921

PM7_Global_Hardness_ev 3.9605

PM7_Global_Softness_ev 0.2524933720489837

PM7_Chemical_Potential_ev -4.8185

PM7_Electronigativity_ev 4.8185

PM7_Back_Donation_Energy_ev -0.990125

PM7_Electrophilicity_ev 2.931188265370534

OPENEYE_Name 1-methylindole-4-carbonitrile

SMILES C(#N)c1cccc2c1ccn2C

Canonical_SMILES N#Cc1cccc2c1ccn2C

InChI 1/C10H8N2/c1-12-6-5-9-8(7-11)3-2-4-10(9)12/h2-6H,1H3

InChI_3D 1S/C10H8N2/c1-12-6-5-9-8(7-11)3-2-4-10(9)12/h2-6H,1H3

AuxInfo 1/0/N:10,2,3,4,5,6,1,7,8,9,11,12/rA:20nCCCCCCCCCCNNHHHHHHHH/rB:;d2;s2;;d5;s1s3;s5d7;d4s8;;t1;s6s9s10;s2;s3;s4;s5;s6;s10;s10;s10;/rC:.8675,-1.4978,0;0,1.0058,0;;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;.868,-.4978,0;1.736,-.0012,0;1.736,1.0058,0;3.0028,2.268,0;.867,-2.4978,0;2.6938,1.3169,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;3.4783,2.1135,0;2.5273,2.4225,0;3.1573,2.7435,0;

Duplicates ChEBI194879

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194879.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194879.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194879.sdf

Formula	C₁₀H₈N₂
MW	156.19
InChIKey	DYOVHBKIEBCIIE-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	0
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	2.04998
PSA	28.72
MR	47.915
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.56321
PM7_Total_Energy_ev	-1707.39162
PM7_Electronic_Energy_ev	-9156.39913
PM7_Dipole_Debye	7.12893
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.779
PM7_LUMO_Energy_ev	-0.858
PM7_COSMO_Area_square_ang	192.78
PM7_COSMO_Volue_cubic_ang	196.5
PM7_Electron_Affinity_ev	0.858
PM7_Ionization_Energy_ev	8.779
PM7_Energy_Gap_ev	7.921
PM7_Global_Hardness_ev	3.9605
PM7_Global_Softness_ev	0.2524933720489837
PM7_Chemical_Potential_ev	-4.8185
PM7_Electronigativity_ev	4.8185
PM7_Back_Donation_Energy_ev	-0.990125
PM7_Electrophilicity_ev	2.931188265370534
OPENEYE_Name	1-methylindole-4-carbonitrile
SMILES	C(#N)c1cccc2c1ccn2C
Canonical_SMILES	N#Cc1cccc2c1ccn2C
InChI	1/C10H8N2/c1-12-6-5-9-8(7-11)3-2-4-10(9)12/h2-6H,1H3
InChI_3D	1S/C10H8N2/c1-12-6-5-9-8(7-11)3-2-4-10(9)12/h2-6H,1H3
AuxInfo	1/0/N:10,2,3,4,5,6,1,7,8,9,11,12/rA:20nCCCCCCCCCCNNHHHHHHHH/rB:;d2;s2;;d5;s1s3;s5d7;d4s8;;t1;s6s9s10;s2;s3;s4;s5;s6;s10;s10;s10;/rC:.8675,-1.4978,0;0,1.0058,0;;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;.868,-.4978,0;1.736,-.0012,0;1.736,1.0058,0;3.0028,2.268,0;.867,-2.4978,0;2.6938,1.3169,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;3.4783,2.1135,0;2.5273,2.4225,0;3.1573,2.7435,0;
Duplicates	ChEBI194879
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194879.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194879.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194879.sdf