CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184689 (99384)

Formula C₂₀H₃₈

MW 278.52

InChIKey ZPJDHJXVUOPHKD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 57

Rotat_Bonds 15

Unbranched_Chain 20

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 1

XLogP3 0

XLogP 9.19

logP 7.2712

PSA 0

MR 96.416

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.05321

PM7_Total_Energy_ev -2970.58361

PM7_Electronic_Energy_ev -21551.96275

PM7_Dipole_Debye 0.05955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.073

PM7_LUMO_Energy_ev 1.88

PM7_COSMO_Area_square_ang 425.96

PM7_COSMO_Volue_cubic_ang 435.61

PM7_Electron_Affinity_ev -1.88

PM7_Ionization_Energy_ev 10.073

PM7_Energy_Gap_ev 11.953

PM7_Global_Hardness_ev 5.9765

PM7_Global_Softness_ev 0.16732201121057474

PM7_Chemical_Potential_ev -4.0965

PM7_Electronigativity_ev 4.0965

PM7_Back_Donation_Energy_ev -1.494125

PM7_Electrophilicity_ev 1.4039414582113277

OPENEYE_Name icos-5-yne

SMILES C(#CCCCCCCCCCCCCCC)CCCC

Canonical_SMILES CCCCCCCCCCCCCCC#CCCCC

InChI 1/C20H38/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-9,11,13-20H2,1-2H3

InChI_3D 1S/C20H38/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-9,11,13-20H2,1-2H3

AuxInfo 1/0/N:4,3,8,7,11,9,13,5,15,1,17,2,19,6,20,10,18,12,16,14/rA:58nCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s1;s2;s3;s4;s5s7;s6;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;1,0,0;-4,0,0;4,11,0;-1,0,0;2,0,0;-3,0,0;4,10,0;-2,0,0;3,0,0;4,9,0;4,0,0;4,8,0;4,1,0;4,7,0;4,2,0;4,6,0;4,3,0;4,5,0;4,4,0;-4,.5,0;-4,-.5,0;-4.5,0,0;3.5,11,0;4.5,11,0;4,11.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-3,-.5,0;-3,.5,0;4.5,10,0;3.5,10,0;-2,-.5,0;-2,.5,0;3,.5,0;3,-.5,0;4.5,9,0;3.5,9,0;4.5,0,0;4,-.5,0;4.5,8,0;3.5,8,0;3.5,1,0;4.5,1,0;4.5,7,0;3.5,7,0;3.5,2,0;4.5,2,0;4.5,6,0;3.5,6,0;3.5,3,0;4.5,3,0;4.5,5,0;3.5,5,0;3.5,4,0;4.5,4,0;

Duplicates ChEBI184689

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184689.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184689.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184689.sdf

Formula	C₂₀H₃₈
MW	278.52
InChIKey	ZPJDHJXVUOPHKD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	57
Rotat_Bonds	15
Unbranched_Chain	20
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	1
XLogP3	0
XLogP	9.19
logP	7.2712
PSA	0
MR	96.416
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.05321
PM7_Total_Energy_ev	-2970.58361
PM7_Electronic_Energy_ev	-21551.96275
PM7_Dipole_Debye	0.05955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.073
PM7_LUMO_Energy_ev	1.88
PM7_COSMO_Area_square_ang	425.96
PM7_COSMO_Volue_cubic_ang	435.61
PM7_Electron_Affinity_ev	-1.88
PM7_Ionization_Energy_ev	10.073
PM7_Energy_Gap_ev	11.953
PM7_Global_Hardness_ev	5.9765
PM7_Global_Softness_ev	0.16732201121057474
PM7_Chemical_Potential_ev	-4.0965
PM7_Electronigativity_ev	4.0965
PM7_Back_Donation_Energy_ev	-1.494125
PM7_Electrophilicity_ev	1.4039414582113277
OPENEYE_Name	icos-5-yne
SMILES	C(#CCCCCCCCCCCCCCC)CCCC
Canonical_SMILES	CCCCCCCCCCCCCCC#CCCCC
InChI	1/C20H38/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-9,11,13-20H2,1-2H3
InChI_3D	1S/C20H38/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-9,11,13-20H2,1-2H3
AuxInfo	1/0/N:4,3,8,7,11,9,13,5,15,1,17,2,19,6,20,10,18,12,16,14/rA:58nCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s1;s2;s3;s4;s5s7;s6;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;1,0,0;-4,0,0;4,11,0;-1,0,0;2,0,0;-3,0,0;4,10,0;-2,0,0;3,0,0;4,9,0;4,0,0;4,8,0;4,1,0;4,7,0;4,2,0;4,6,0;4,3,0;4,5,0;4,4,0;-4,.5,0;-4,-.5,0;-4.5,0,0;3.5,11,0;4.5,11,0;4,11.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-3,-.5,0;-3,.5,0;4.5,10,0;3.5,10,0;-2,-.5,0;-2,.5,0;3,.5,0;3,-.5,0;4.5,9,0;3.5,9,0;4.5,0,0;4,-.5,0;4.5,8,0;3.5,8,0;3.5,1,0;4.5,1,0;4.5,7,0;3.5,7,0;3.5,2,0;4.5,2,0;4.5,6,0;3.5,6,0;3.5,3,0;4.5,3,0;4.5,5,0;3.5,5,0;3.5,4,0;4.5,4,0;
Duplicates	ChEBI184689
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184689.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184689.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184689.sdf