CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37816 (12166)

Formula C₉H₁₄

MW 122.21

InChIKey WXUICIMSUQBFMI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 0

Unbranched_Chain 0

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 3.38

logP 2.7341

PSA 0

MR 41.425

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.36394

PM7_Total_Energy_ev -1293.31466

PM7_Electronic_Energy_ev -7180.06687

PM7_Dipole_Debye 1.19457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.846

PM7_LUMO_Energy_ev 1.687

PM7_COSMO_Area_square_ang 171.08

PM7_COSMO_Volue_cubic_ang 178.95

PM7_Electron_Affinity_ev -1.687

PM7_Ionization_Energy_ev 9.846

PM7_Energy_Gap_ev 11.533

PM7_Global_Hardness_ev 5.7665

PM7_Global_Softness_ev 0.17341541663053844

PM7_Chemical_Potential_ev -4.0795

PM7_Electronigativity_ev 4.0795

PM7_Back_Donation_Energy_ev -1.441625

PM7_Electrophilicity_ev 1.4430174499262984

OPENEYE_Name cyclononyne

SMILES C1#CCCCCCCC1

Canonical_SMILES C1CCCC#CCCC1

InChI 1/C9H14/c1-2-4-6-8-9-7-5-3-1/h1-7H2

InChI_3D 1S/C9H14/c1-2-4-6-8-9-7-5-3-1/h1-7H2

AuxInfo 1/0/N:9,7,8,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)/rA:23nCCCCCCCCCHHHHHHHHHHHHHH/rB:t1;s1;s2;s3;s4;s5;s6;s7s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;.8672,.5018,0;-.8674,.4975,0;1.819,.1925,0;-.8674,1.5025,0;2.4072,1.0021,0;0,2.01,0;1.819,1.8116,0;.8674,1.5025,0;-1.0375,.0273,0;-1.3599,.5839,0;2.252,-.0575,0;1.6156,-.2643,0;-1.3596,1.4147,0;-1.0402,1.9717,0;2.7788,1.3367,0;2.7788,.6675,0;-.3221,2.3924,0;.3221,2.3924,0;1.6157,2.2684,0;2.252,2.0616,0;.7314,1.9837,0;1.103,1.9435,0;

Duplicates ChEBI37816

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37816.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37816.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37816.sdf

Formula	C₉H₁₄
MW	122.21
InChIKey	WXUICIMSUQBFMI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	0
Unbranched_Chain	0
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	3.38
logP	2.7341
PSA	0
MR	41.425
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.36394
PM7_Total_Energy_ev	-1293.31466
PM7_Electronic_Energy_ev	-7180.06687
PM7_Dipole_Debye	1.19457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.846
PM7_LUMO_Energy_ev	1.687
PM7_COSMO_Area_square_ang	171.08
PM7_COSMO_Volue_cubic_ang	178.95
PM7_Electron_Affinity_ev	-1.687
PM7_Ionization_Energy_ev	9.846
PM7_Energy_Gap_ev	11.533
PM7_Global_Hardness_ev	5.7665
PM7_Global_Softness_ev	0.17341541663053844
PM7_Chemical_Potential_ev	-4.0795
PM7_Electronigativity_ev	4.0795
PM7_Back_Donation_Energy_ev	-1.441625
PM7_Electrophilicity_ev	1.4430174499262984
OPENEYE_Name	cyclononyne
SMILES	C1#CCCCCCCC1
Canonical_SMILES	C1CCCC#CCCC1
InChI	1/C9H14/c1-2-4-6-8-9-7-5-3-1/h1-7H2
InChI_3D	1S/C9H14/c1-2-4-6-8-9-7-5-3-1/h1-7H2
AuxInfo	1/0/N:9,7,8,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)/rA:23nCCCCCCCCCHHHHHHHHHHHHHH/rB:t1;s1;s2;s3;s4;s5;s6;s7s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;.8672,.5018,0;-.8674,.4975,0;1.819,.1925,0;-.8674,1.5025,0;2.4072,1.0021,0;0,2.01,0;1.819,1.8116,0;.8674,1.5025,0;-1.0375,.0273,0;-1.3599,.5839,0;2.252,-.0575,0;1.6156,-.2643,0;-1.3596,1.4147,0;-1.0402,1.9717,0;2.7788,1.3367,0;2.7788,.6675,0;-.3221,2.3924,0;.3221,2.3924,0;1.6157,2.2684,0;2.252,2.0616,0;.7314,1.9837,0;1.103,1.9435,0;
Duplicates	ChEBI37816
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37816.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37816.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37816.sdf