CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186973 (101439)

Formula C₁₂H₁₄N₂

MW 186.26

InChIKey VICXKFLOMKMGEH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 3

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 3.04

logP 2.8248

PSA 17.82

MR 58.144

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.50421

PM7_Total_Energy_ev -2034.06749

PM7_Electronic_Energy_ev -12550.13749

PM7_Dipole_Debye 2.90312

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.045

PM7_LUMO_Energy_ev -0.395

PM7_COSMO_Area_square_ang 232.39

PM7_COSMO_Volue_cubic_ang 240.66

PM7_Electron_Affinity_ev 0.395

PM7_Ionization_Energy_ev 9.045

PM7_Energy_Gap_ev 8.65

PM7_Global_Hardness_ev 4.325

PM7_Global_Softness_ev 0.23121387283236994

PM7_Chemical_Potential_ev -4.72

PM7_Electronigativity_ev 4.72

PM7_Back_Donation_Energy_ev -1.08125

PM7_Electrophilicity_ev 2.575537572254335

OPENEYE_Name 1-phenyl-5-propyl-pyrazole

SMILES c1ccc(cc1)n2c(ccn2)CCC

Canonical_SMILES CCCc1ccnn1c1ccccc1

InChI 1/C12H14N2/c1-2-6-11-9-10-13-14(11)12-7-4-3-5-8-12/h3-5,7-10H,2,6H2,1H3

InChI_3D 1S/C12H14N2/c1-2-6-11-9-10-13-14(11)12-7-4-3-5-8-12/h3-5,7-10H,2,6H2,1H3

AuxInfo 1/0/N:10,12,1,2,3,11,4,5,6,7,9,8,13,14/E:(4,5)(7,8)/rA:28nCCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6;;s9;s10s11;d7;s8s9s13;s1;s2;s3;s4;s5;s6;s7;s10;s10;s10;s11;s11;s12;s12;/rC:4.1777,1.8781,0;3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;2.4809,2.2411,0;;-.3065,.9518,0;2.2648,1.2595,0;1.0015,0,0;2.7619,-2.4292,0;1.5883,-.8097,0;2.1751,-1.6195,0;.5008,1.5426,0;1.3133,.9518,0;4.6534,2.0319,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;-.2944,-.4041,0;-.7821,1.1061,0;3.1668,-2.1358,0;2.3571,-2.7226,0;3.0553,-2.834,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.7703,-1.9129,0;2.58,-1.326,0;

Duplicates ChEBI186973

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186973.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186973.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186973.sdf

Formula	C₁₂H₁₄N₂
MW	186.26
InChIKey	VICXKFLOMKMGEH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	3
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	3.04
logP	2.8248
PSA	17.82
MR	58.144
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.50421
PM7_Total_Energy_ev	-2034.06749
PM7_Electronic_Energy_ev	-12550.13749
PM7_Dipole_Debye	2.90312
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.045
PM7_LUMO_Energy_ev	-0.395
PM7_COSMO_Area_square_ang	232.39
PM7_COSMO_Volue_cubic_ang	240.66
PM7_Electron_Affinity_ev	0.395
PM7_Ionization_Energy_ev	9.045
PM7_Energy_Gap_ev	8.65
PM7_Global_Hardness_ev	4.325
PM7_Global_Softness_ev	0.23121387283236994
PM7_Chemical_Potential_ev	-4.72
PM7_Electronigativity_ev	4.72
PM7_Back_Donation_Energy_ev	-1.08125
PM7_Electrophilicity_ev	2.575537572254335
OPENEYE_Name	1-phenyl-5-propyl-pyrazole
SMILES	c1ccc(cc1)n2c(ccn2)CCC
Canonical_SMILES	CCCc1ccnn1c1ccccc1
InChI	1/C12H14N2/c1-2-6-11-9-10-13-14(11)12-7-4-3-5-8-12/h3-5,7-10H,2,6H2,1H3
InChI_3D	1S/C12H14N2/c1-2-6-11-9-10-13-14(11)12-7-4-3-5-8-12/h3-5,7-10H,2,6H2,1H3
AuxInfo	1/0/N:10,12,1,2,3,11,4,5,6,7,9,8,13,14/E:(4,5)(7,8)/rA:28nCCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6;;s9;s10s11;d7;s8s9s13;s1;s2;s3;s4;s5;s6;s7;s10;s10;s10;s11;s11;s12;s12;/rC:4.1777,1.8781,0;3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;2.4809,2.2411,0;;-.3065,.9518,0;2.2648,1.2595,0;1.0015,0,0;2.7619,-2.4292,0;1.5883,-.8097,0;2.1751,-1.6195,0;.5008,1.5426,0;1.3133,.9518,0;4.6534,2.0319,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;-.2944,-.4041,0;-.7821,1.1061,0;3.1668,-2.1358,0;2.3571,-2.7226,0;3.0553,-2.834,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.7703,-1.9129,0;2.58,-1.326,0;
Duplicates	ChEBI186973
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186973.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186973.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186973.sdf