CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179731 (95674)

Formula C₁₂H₂₂N₂

MW 194.32

InChIKey DAVDEZKGACPNHN-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 8

Unbranched_Chain 9

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 4.22

logP 3.7028

PSA 28.68

MR 62.0097

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.91248

PM7_Total_Energy_ev -2143.53779

PM7_Electronic_Energy_ev -13258.27486

PM7_Dipole_Debye 3.30496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.756

PM7_LUMO_Energy_ev 0.736

PM7_COSMO_Area_square_ang 279.09

PM7_COSMO_Volue_cubic_ang 283.67

PM7_Electron_Affinity_ev -0.736

PM7_Ionization_Energy_ev 9.756

PM7_Energy_Gap_ev 10.492

PM7_Global_Hardness_ev 5.246

PM7_Global_Softness_ev 0.19062142584826536

PM7_Chemical_Potential_ev -4.51

PM7_Electronigativity_ev 4.51

PM7_Back_Donation_Energy_ev -1.3115

PM7_Electrophilicity_ev 1.938629431948151

OPENEYE_Name 5-nonyl-1~{H}-pyrazole

SMILES c1cn[nH]c1CCCCCCCCC

Canonical_SMILES CCCCCCCCCc1ccn[nH]1

InChI 1/C12H22N2/c1-2-3-4-5-6-7-8-9-12-10-11-13-14-12/h10-11H,2-9H2,1H3,(H,13,14)/f/h14H

InChI_3D 1S/C12H22N2/c1-2-3-4-5-6-7-8-9-12-10-11-13-14-12/h10-11H,2-9H2,1H3,(H,13,14)

AuxInfo 1/1/N:4,6,8,10,12,11,9,7,5,1,2,3,13,14/F:m/rA:36nCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;s3;s4;s5;s6;s7;s8;s9;s10s11;d2;s3s13;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:;-.3065,.9518,0;1.0015,0,0;6.2828,-7.2875,0;1.5883,-.8097,0;5.696,-6.4778,0;2.1751,-1.6195,0;5.1092,-5.6681,0;2.7619,-2.4292,0;4.5224,-4.8584,0;3.3487,-3.2389,0;3.9355,-4.0486,0;.5008,1.5426,0;1.3133,.9518,0;-.2944,-.4041,0;-.7821,1.1061,0;5.8779,-7.5809,0;6.6876,-6.9941,0;6.5762,-7.6924,0;1.9932,-.5163,0;1.1834,-1.1031,0;6.1008,-6.1844,0;5.2911,-6.7712,0;2.58,-1.326,0;1.7703,-1.9129,0;5.514,-5.3747,0;4.7043,-5.9615,0;3.1668,-2.1358,0;2.3571,-2.7226,0;4.9272,-4.565,0;4.1175,-5.1518,0;3.7536,-2.9455,0;2.9439,-3.5323,0;4.3404,-3.7552,0;3.5307,-4.342,0;1.789,1.1056,0;

Duplicates ChEBI179731

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179731.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179731.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179731.sdf

Formula	C₁₂H₂₂N₂
MW	194.32
InChIKey	DAVDEZKGACPNHN-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	8
Unbranched_Chain	9
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	4.22
logP	3.7028
PSA	28.68
MR	62.0097
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.91248
PM7_Total_Energy_ev	-2143.53779
PM7_Electronic_Energy_ev	-13258.27486
PM7_Dipole_Debye	3.30496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.756
PM7_LUMO_Energy_ev	0.736
PM7_COSMO_Area_square_ang	279.09
PM7_COSMO_Volue_cubic_ang	283.67
PM7_Electron_Affinity_ev	-0.736
PM7_Ionization_Energy_ev	9.756
PM7_Energy_Gap_ev	10.492
PM7_Global_Hardness_ev	5.246
PM7_Global_Softness_ev	0.19062142584826536
PM7_Chemical_Potential_ev	-4.51
PM7_Electronigativity_ev	4.51
PM7_Back_Donation_Energy_ev	-1.3115
PM7_Electrophilicity_ev	1.938629431948151
OPENEYE_Name	5-nonyl-1~{H}-pyrazole
SMILES	c1cn[nH]c1CCCCCCCCC
Canonical_SMILES	CCCCCCCCCc1ccn[nH]1
InChI	1/C12H22N2/c1-2-3-4-5-6-7-8-9-12-10-11-13-14-12/h10-11H,2-9H2,1H3,(H,13,14)/f/h14H
InChI_3D	1S/C12H22N2/c1-2-3-4-5-6-7-8-9-12-10-11-13-14-12/h10-11H,2-9H2,1H3,(H,13,14)
AuxInfo	1/1/N:4,6,8,10,12,11,9,7,5,1,2,3,13,14/F:m/rA:36nCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;s3;s4;s5;s6;s7;s8;s9;s10s11;d2;s3s13;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:;-.3065,.9518,0;1.0015,0,0;6.2828,-7.2875,0;1.5883,-.8097,0;5.696,-6.4778,0;2.1751,-1.6195,0;5.1092,-5.6681,0;2.7619,-2.4292,0;4.5224,-4.8584,0;3.3487,-3.2389,0;3.9355,-4.0486,0;.5008,1.5426,0;1.3133,.9518,0;-.2944,-.4041,0;-.7821,1.1061,0;5.8779,-7.5809,0;6.6876,-6.9941,0;6.5762,-7.6924,0;1.9932,-.5163,0;1.1834,-1.1031,0;6.1008,-6.1844,0;5.2911,-6.7712,0;2.58,-1.326,0;1.7703,-1.9129,0;5.514,-5.3747,0;4.7043,-5.9615,0;3.1668,-2.1358,0;2.3571,-2.7226,0;4.9272,-4.565,0;4.1175,-5.1518,0;3.7536,-2.9455,0;2.9439,-3.5323,0;4.3404,-3.7552,0;3.5307,-4.342,0;1.789,1.1056,0;
Duplicates	ChEBI179731
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179731.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179731.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179731.sdf