CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187618 (102032)

Formula C₁₀H₁₈

MW 138.25

InChIKey NXFMFYVNTLULFW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 3

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 3.9

logP 3.5549

PSA 0

MR 49.236

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.62347

PM7_Total_Energy_ev -1471.40075

PM7_Electronic_Energy_ev -8366.8643

PM7_Dipole_Debye 0.3102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.714

PM7_LUMO_Energy_ev 0.427

PM7_COSMO_Area_square_ang 216.49

PM7_COSMO_Volue_cubic_ang 220.11

PM7_Electron_Affinity_ev -0.427

PM7_Ionization_Energy_ev 8.714

PM7_Energy_Gap_ev 9.141

PM7_Global_Hardness_ev 4.5705

PM7_Global_Softness_ev 0.2187944426211574

PM7_Chemical_Potential_ev -4.1435

PM7_Electronigativity_ev 4.1435

PM7_Back_Donation_Energy_ev -1.142625

PM7_Electrophilicity_ev 1.8781962859643364

OPENEYE_Name (2~{E},4~{E})-3,7-dimethylocta-2,4-diene

SMILES C(=CCC(C)C)C(=CC)C

Canonical_SMILES C/C=C(/C=C/CC(C)C)C

InChI 1/C10H18/c1-5-10(4)8-6-7-9(2)3/h5-6,8-9H,7H2,1-4H3

InChI_3D 1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5-6,8-9H,7H2,1-4H3/b8-6+,10-5+

AuxInfo 1/0/N:5,7,8,6,3,2,9,1,10,4/E:(2,3)/rA:28nCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:w1;;s1w3;s3;s4;;;s2;s7s8s9;s1;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;/rC:;-.5,-.866,0;0,1.7321,0;-.5,.866,0;1,1.7321,0;-1.5,.866,0;-.366,-3.0981,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;.5,0,0;-1,-.866,0;-.25,2.1651,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;-1.5,.366,0;-2,.866,0;-1.5,1.366,0;-.116,-3.5311,0;-.616,-2.6651,0;-.799,-3.3481,0;1.433,-3.2141,0;.567,-3.7141,0;1.25,-3.8971,0;-.433,-1.9821,0;.433,-1.4821,0;.933,-2.3481,0;

Duplicates ChEBI187618

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187618.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187618.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187618.sdf

Formula	C₁₀H₁₈
MW	138.25
InChIKey	NXFMFYVNTLULFW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	3
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	3.9
logP	3.5549
PSA	0
MR	49.236
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.62347
PM7_Total_Energy_ev	-1471.40075
PM7_Electronic_Energy_ev	-8366.8643
PM7_Dipole_Debye	0.3102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.714
PM7_LUMO_Energy_ev	0.427
PM7_COSMO_Area_square_ang	216.49
PM7_COSMO_Volue_cubic_ang	220.11
PM7_Electron_Affinity_ev	-0.427
PM7_Ionization_Energy_ev	8.714
PM7_Energy_Gap_ev	9.141
PM7_Global_Hardness_ev	4.5705
PM7_Global_Softness_ev	0.2187944426211574
PM7_Chemical_Potential_ev	-4.1435
PM7_Electronigativity_ev	4.1435
PM7_Back_Donation_Energy_ev	-1.142625
PM7_Electrophilicity_ev	1.8781962859643364
OPENEYE_Name	(2~{E},4~{E})-3,7-dimethylocta-2,4-diene
SMILES	C(=CCC(C)C)C(=CC)C
Canonical_SMILES	C/C=C(/C=C/CC(C)C)C
InChI	1/C10H18/c1-5-10(4)8-6-7-9(2)3/h5-6,8-9H,7H2,1-4H3
InChI_3D	1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5-6,8-9H,7H2,1-4H3/b8-6+,10-5+
AuxInfo	1/0/N:5,7,8,6,3,2,9,1,10,4/E:(2,3)/rA:28nCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:w1;;s1w3;s3;s4;;;s2;s7s8s9;s1;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;/rC:;-.5,-.866,0;0,1.7321,0;-.5,.866,0;1,1.7321,0;-1.5,.866,0;-.366,-3.0981,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;.5,0,0;-1,-.866,0;-.25,2.1651,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;-1.5,.366,0;-2,.866,0;-1.5,1.366,0;-.116,-3.5311,0;-.616,-2.6651,0;-.799,-3.3481,0;1.433,-3.2141,0;.567,-3.7141,0;1.25,-3.8971,0;-.433,-1.9821,0;.433,-1.4821,0;.933,-2.3481,0;
Duplicates	ChEBI187618
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187618.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187618.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187618.sdf