CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27982 (7960)

Formula C₉H₉N

MW 131.18

InChIKey WMGVPDQNPUQRND-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 2.06108

PSA 23.79

MR 40.93

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.25799

PM7_Total_Energy_ev -1412.64196

PM7_Electronic_Energy_ev -7078.07176

PM7_Dipole_Debye 3.77628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.723

PM7_LUMO_Energy_ev -0.137

PM7_COSMO_Area_square_ang 178.47

PM7_COSMO_Volue_cubic_ang 179.19

PM7_Electron_Affinity_ev 0.137

PM7_Ionization_Energy_ev 9.723

PM7_Energy_Gap_ev 9.586

PM7_Global_Hardness_ev 4.793

PM7_Global_Softness_ev 0.2086375964948884

PM7_Chemical_Potential_ev -4.93

PM7_Electronigativity_ev 4.93

PM7_Back_Donation_Energy_ev -1.19825

PM7_Electrophilicity_ev 2.5354579595243063

OPENEYE_Name 2-(o-tolyl)acetonitrile

SMILES C(#N)Cc1ccccc1C

Canonical_SMILES N#CCc1ccccc1C

InChI 1/C9H9N/c1-8-4-2-3-5-9(8)6-7-10/h2-5H,6H2,1H3

InChI_3D 1S/C9H9N/c1-8-4-2-3-5-9(8)6-7-10/h2-5H,6H2,1H3

AuxInfo 1/0/N:8,2,3,4,5,9,1,6,7,10/rA:19nCCCCCCCCCNHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;s6;s1s7;t1;s2;s3;s4;s5;s8;s8;s8;s9;s9;/rC:0,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.3856,2.3732,0;0,3.0104,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates ChEBI27982

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27982.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27982.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27982.sdf

Formula	C₉H₉N
MW	131.18
InChIKey	WMGVPDQNPUQRND-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	2.06108
PSA	23.79
MR	40.93
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.25799
PM7_Total_Energy_ev	-1412.64196
PM7_Electronic_Energy_ev	-7078.07176
PM7_Dipole_Debye	3.77628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.723
PM7_LUMO_Energy_ev	-0.137
PM7_COSMO_Area_square_ang	178.47
PM7_COSMO_Volue_cubic_ang	179.19
PM7_Electron_Affinity_ev	0.137
PM7_Ionization_Energy_ev	9.723
PM7_Energy_Gap_ev	9.586
PM7_Global_Hardness_ev	4.793
PM7_Global_Softness_ev	0.2086375964948884
PM7_Chemical_Potential_ev	-4.93
PM7_Electronigativity_ev	4.93
PM7_Back_Donation_Energy_ev	-1.19825
PM7_Electrophilicity_ev	2.5354579595243063
OPENEYE_Name	2-(o-tolyl)acetonitrile
SMILES	C(#N)Cc1ccccc1C
Canonical_SMILES	N#CCc1ccccc1C
InChI	1/C9H9N/c1-8-4-2-3-5-9(8)6-7-10/h2-5H,6H2,1H3
InChI_3D	1S/C9H9N/c1-8-4-2-3-5-9(8)6-7-10/h2-5H,6H2,1H3
AuxInfo	1/0/N:8,2,3,4,5,9,1,6,7,10/rA:19nCCCCCCCCCNHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;s6;s1s7;t1;s2;s3;s4;s5;s8;s8;s8;s9;s9;/rC:0,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.3856,2.3732,0;0,3.0104,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	ChEBI27982
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27982.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27982.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27982.sdf