CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194721 (107898)

Formula C₁₂H₁₁N₃

MW 197.24

InChIKey BTXLPDNFEZIQBZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 2.36078

PSA 41.61

MR 58.211

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.92822

PM7_Total_Energy_ev -2179.34453

PM7_Electronic_Energy_ev -12969.96886

PM7_Dipole_Debye 4.83082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.287

PM7_LUMO_Energy_ev -1.135

PM7_COSMO_Area_square_ang 239.71

PM7_COSMO_Volue_cubic_ang 247.72

PM7_Electron_Affinity_ev 1.135

PM7_Ionization_Energy_ev 9.287

PM7_Energy_Gap_ev 8.152

PM7_Global_Hardness_ev 4.076

PM7_Global_Softness_ev 0.24533856722276742

PM7_Chemical_Potential_ev -5.211

PM7_Electronigativity_ev 5.211

PM7_Back_Donation_Energy_ev -1.019

PM7_Electrophilicity_ev 3.3310256378802747

OPENEYE_Name 4-(3,5-dimethylpyrazol-1-yl)benzonitrile

SMILES C(#N)c1ccc(cc1)n2c(cc(n2)C)C

Canonical_SMILES N#Cc1ccc(cc1)n1nc(cc1C)C

InChI 1/C12H11N3/c1-9-7-10(2)15(14-9)12-5-3-11(8-13)4-6-12/h3-7H,1-2H3

InChI_3D 1S/C12H11N3/c1-9-7-10(2)15(14-9)12-5-3-11(8-13)4-6-12/h3-7H,1-2H3

AuxInfo 1/0/N:11,12,2,3,4,5,6,1,9,10,7,8,13,14,15/E:(3,4)(5,6)/rA:26nCCCCCCCCCCCCNNNHHHHHHHHHHH/rB:;;d2;s3;;s1s2d3;s4d5;s6;d6;s9;s10;t1;d9;s8s10s14;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;/rC:5.1292,2.1857,0;3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;2.4809,2.2411,0;;4.1777,1.8781,0;2.2648,1.2595,0;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;1.5883,-.8097,0;6.0806,2.4934,0;.5008,1.5426,0;1.3133,.9518,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;

Duplicates ChEBI194721

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194721.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194721.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194721.sdf

Formula	C₁₂H₁₁N₃
MW	197.24
InChIKey	BTXLPDNFEZIQBZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	2.36078
PSA	41.61
MR	58.211
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.92822
PM7_Total_Energy_ev	-2179.34453
PM7_Electronic_Energy_ev	-12969.96886
PM7_Dipole_Debye	4.83082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.287
PM7_LUMO_Energy_ev	-1.135
PM7_COSMO_Area_square_ang	239.71
PM7_COSMO_Volue_cubic_ang	247.72
PM7_Electron_Affinity_ev	1.135
PM7_Ionization_Energy_ev	9.287
PM7_Energy_Gap_ev	8.152
PM7_Global_Hardness_ev	4.076
PM7_Global_Softness_ev	0.24533856722276742
PM7_Chemical_Potential_ev	-5.211
PM7_Electronigativity_ev	5.211
PM7_Back_Donation_Energy_ev	-1.019
PM7_Electrophilicity_ev	3.3310256378802747
OPENEYE_Name	4-(3,5-dimethylpyrazol-1-yl)benzonitrile
SMILES	C(#N)c1ccc(cc1)n2c(cc(n2)C)C
Canonical_SMILES	N#Cc1ccc(cc1)n1nc(cc1C)C
InChI	1/C12H11N3/c1-9-7-10(2)15(14-9)12-5-3-11(8-13)4-6-12/h3-7H,1-2H3
InChI_3D	1S/C12H11N3/c1-9-7-10(2)15(14-9)12-5-3-11(8-13)4-6-12/h3-7H,1-2H3
AuxInfo	1/0/N:11,12,2,3,4,5,6,1,9,10,7,8,13,14,15/E:(3,4)(5,6)/rA:26nCCCCCCCCCCCCNNNHHHHHHHHHHH/rB:;;d2;s3;;s1s2d3;s4d5;s6;d6;s9;s10;t1;d9;s8s10s14;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;/rC:5.1292,2.1857,0;3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;2.4809,2.2411,0;;4.1777,1.8781,0;2.2648,1.2595,0;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;1.5883,-.8097,0;6.0806,2.4934,0;.5008,1.5426,0;1.3133,.9518,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;
Duplicates	ChEBI194721
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194721.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194721.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194721.sdf