CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37822 (12169)

Formula C₁₂H₁₈

MW 162.27

InChIKey CNMHMGNWEVHOCK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 4.57

logP 3.3736

PSA 0

MR 56.122

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.93408

PM7_Total_Energy_ev -1715.33902

PM7_Electronic_Energy_ev -9419.73776

PM7_Dipole_Debye 0.00729

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.191

PM7_LUMO_Energy_ev 1.865

PM7_COSMO_Area_square_ang 260.93

PM7_COSMO_Volue_cubic_ang 249.72

PM7_Electron_Affinity_ev -1.865

PM7_Ionization_Energy_ev 10.191

PM7_Energy_Gap_ev 12.056

PM7_Global_Hardness_ev 6.028

PM7_Global_Softness_ev 0.16589250165892502

PM7_Chemical_Potential_ev -4.163

PM7_Electronigativity_ev 4.163

PM7_Back_Donation_Energy_ev -1.507

PM7_Electrophilicity_ev 1.4375057232913073

OPENEYE_Name dodeca-2,10-diyne

SMILES C(#CCCCCCCC#CC)C

Canonical_SMILES CC#CCCCCCCC#CC

InChI 1/C12H18/c1-3-5-7-9-11-12-10-8-6-4-2/h7-12H2,1-2H3

InChI_3D 1S/C12H18/c1-3-5-7-9-11-12-10-8-6-4-2/h7-12H2,1-2H3

AuxInfo 1/0/N:5,6,1,2,3,4,7,8,9,10,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:30nCCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;t1;t2;s1;s2;s3;s4;s7;s8;s9;s10s11;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;7,-2,0;1,0,0;7,-1,0;-1,0,0;7,-3,0;2,0,0;7,0,0;3,0,0;6,0,0;4,0,0;5,0,0;-1,.5,0;-1.5,0,0;-1,-.5,0;7.5,-3,0;6.5,-3,0;7,-3.5,0;2,.5,0;2,-.5,0;7,.5,0;7.5,0,0;3,.5,0;3,-.5,0;6,-.5,0;6,.5,0;4,.5,0;4,-.5,0;5,-.5,0;5,.5,0;

Duplicates ChEBI37822

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37822.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37822.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37822.sdf

Formula	C₁₂H₁₈
MW	162.27
InChIKey	CNMHMGNWEVHOCK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	4.57
logP	3.3736
PSA	0
MR	56.122
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.93408
PM7_Total_Energy_ev	-1715.33902
PM7_Electronic_Energy_ev	-9419.73776
PM7_Dipole_Debye	0.00729
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.191
PM7_LUMO_Energy_ev	1.865
PM7_COSMO_Area_square_ang	260.93
PM7_COSMO_Volue_cubic_ang	249.72
PM7_Electron_Affinity_ev	-1.865
PM7_Ionization_Energy_ev	10.191
PM7_Energy_Gap_ev	12.056
PM7_Global_Hardness_ev	6.028
PM7_Global_Softness_ev	0.16589250165892502
PM7_Chemical_Potential_ev	-4.163
PM7_Electronigativity_ev	4.163
PM7_Back_Donation_Energy_ev	-1.507
PM7_Electrophilicity_ev	1.4375057232913073
OPENEYE_Name	dodeca-2,10-diyne
SMILES	C(#CCCCCCCC#CC)C
Canonical_SMILES	CC#CCCCCCCC#CC
InChI	1/C12H18/c1-3-5-7-9-11-12-10-8-6-4-2/h7-12H2,1-2H3
InChI_3D	1S/C12H18/c1-3-5-7-9-11-12-10-8-6-4-2/h7-12H2,1-2H3
AuxInfo	1/0/N:5,6,1,2,3,4,7,8,9,10,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:30nCCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;t1;t2;s1;s2;s3;s4;s7;s8;s9;s10s11;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;7,-2,0;1,0,0;7,-1,0;-1,0,0;7,-3,0;2,0,0;7,0,0;3,0,0;6,0,0;4,0,0;5,0,0;-1,.5,0;-1.5,0,0;-1,-.5,0;7.5,-3,0;6.5,-3,0;7,-3.5,0;2,.5,0;2,-.5,0;7,.5,0;7.5,0,0;3,.5,0;3,-.5,0;6,-.5,0;6,.5,0;4,.5,0;4,-.5,0;5,-.5,0;5,.5,0;
Duplicates	ChEBI37822
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37822.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37822.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37822.sdf