CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183765 (98552)

Formula C₁₂H₂₆N₂O

MW 214.35

InChIKey YTQHSQQSLTYMSL-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 11

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 3.9884

PSA 55.12

MR 65.5071

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.66387

PM7_Total_Energy_ev -2493.72845

PM7_Electronic_Energy_ev -15485.29708

PM7_Dipole_Debye 2.64719

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.085

PM7_LUMO_Energy_ev 1.012

PM7_COSMO_Area_square_ang 309.69

PM7_COSMO_Volue_cubic_ang 313.28

PM7_Electron_Affinity_ev -1.012

PM7_Ionization_Energy_ev 10.085

PM7_Energy_Gap_ev 11.097

PM7_Global_Hardness_ev 5.5485

PM7_Global_Softness_ev 0.18022889069117778

PM7_Chemical_Potential_ev -4.5365

PM7_Electronigativity_ev 4.5365

PM7_Back_Donation_Energy_ev -1.387125

PM7_Electrophilicity_ev 1.8545401685140128

OPENEYE_Name dodecanehydrazide

SMILES C(=O)(CCCCCCCCCCC)NN

Canonical_SMILES CCCCCCCCCCCC(=O)NN

InChI 1/C12H26N2O/c1-2-3-4-5-6-7-8-9-10-11-12(15)14-13/h2-11,13H2,1H3,(H,14,15)/f/h14H

InChI_3D 1S/C12H26N2O/c1-2-3-4-5-6-7-8-9-10-11-12(15)14-13/h2-11,13H2,1H3,(H,14,15)

AuxInfo 1/1/N:2,4,6,8,10,12,11,9,7,5,3,1,13,14,15/F:m/rA:41nCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10s11;;s1s13;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;/rC:;-5.5,-9.5263,0;-.5,-.866,0;-5,-8.6603,0;-1,-1.7321,0;-4.5,-7.7942,0;-1.5,-2.5981,0;-4,-6.9282,0;-2,-3.4641,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-3,-5.1962,0;-1.5,.866,0;-.5,.866,0;1,0,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;-.067,-1.116,0;-.933,-.616,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-1.75,1.299,0;-1.75,.433,0;-.25,1.299,0;

Duplicates ChEBI183765

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183765.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183765.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183765.sdf

Formula	C₁₂H₂₆N₂O
MW	214.35
InChIKey	YTQHSQQSLTYMSL-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	11
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	3.9884
PSA	55.12
MR	65.5071
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.66387
PM7_Total_Energy_ev	-2493.72845
PM7_Electronic_Energy_ev	-15485.29708
PM7_Dipole_Debye	2.64719
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.085
PM7_LUMO_Energy_ev	1.012
PM7_COSMO_Area_square_ang	309.69
PM7_COSMO_Volue_cubic_ang	313.28
PM7_Electron_Affinity_ev	-1.012
PM7_Ionization_Energy_ev	10.085
PM7_Energy_Gap_ev	11.097
PM7_Global_Hardness_ev	5.5485
PM7_Global_Softness_ev	0.18022889069117778
PM7_Chemical_Potential_ev	-4.5365
PM7_Electronigativity_ev	4.5365
PM7_Back_Donation_Energy_ev	-1.387125
PM7_Electrophilicity_ev	1.8545401685140128
OPENEYE_Name	dodecanehydrazide
SMILES	C(=O)(CCCCCCCCCCC)NN
Canonical_SMILES	CCCCCCCCCCCC(=O)NN
InChI	1/C12H26N2O/c1-2-3-4-5-6-7-8-9-10-11-12(15)14-13/h2-11,13H2,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C12H26N2O/c1-2-3-4-5-6-7-8-9-10-11-12(15)14-13/h2-11,13H2,1H3,(H,14,15)
AuxInfo	1/1/N:2,4,6,8,10,12,11,9,7,5,3,1,13,14,15/F:m/rA:41nCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10s11;;s1s13;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;/rC:;-5.5,-9.5263,0;-.5,-.866,0;-5,-8.6603,0;-1,-1.7321,0;-4.5,-7.7942,0;-1.5,-2.5981,0;-4,-6.9282,0;-2,-3.4641,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-3,-5.1962,0;-1.5,.866,0;-.5,.866,0;1,0,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;-.067,-1.116,0;-.933,-.616,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-1.75,1.299,0;-1.75,.433,0;-.25,1.299,0;
Duplicates	ChEBI183765
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183765.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183765.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183765.sdf