CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191832 (105578)

Formula C₁₅H₃₀

MW 210.4

InChIKey ZXFYKYSBFXNVIG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 44

Rotat_Bonds 11

Unbranched_Chain 15

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 7.44

logP 5.8735

PSA 0

MR 73.745

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.0425

PM7_Total_Energy_ev -2248.69301

PM7_Electronic_Energy_ev -16365.56713

PM7_Dipole_Debye 0.10979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.539

PM7_LUMO_Energy_ev 1.249

PM7_COSMO_Area_square_ang 314.63

PM7_COSMO_Volue_cubic_ang 341.15

PM7_Electron_Affinity_ev -1.249

PM7_Ionization_Energy_ev 9.539

PM7_Energy_Gap_ev 10.788

PM7_Global_Hardness_ev 5.394

PM7_Global_Softness_ev 0.1853911753800519

PM7_Chemical_Potential_ev -4.145

PM7_Electronigativity_ev 4.145

PM7_Back_Donation_Energy_ev -1.3485

PM7_Electrophilicity_ev 1.5926052094920282

OPENEYE_Name (~{E})-pentadec-7-ene

SMILES C(=CCCCCCCC)CCCCCC

Canonical_SMILES CCCCCCC/C=C/CCCCCC

InChI 1/C15H30/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h13,15H,3-12,14H2,1-2H3

InChI_3D 1S/C15H30/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h13,15H,3-12,14H2,1-2H3/b15-13+

AuxInfo 1/0/N:3,4,7,8,11,12,13,15,9,14,5,10,1,6,2/rA:45nCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9s11;s10;s12s14;s1;s2;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;/rC:;-.5,-.866,0;-3,5.1962,0;3,-6.9282,0;-.5,.866,0;0,-1.7321,0;-2.5,4.3301,0;2.5,-6.0622,0;-1,1.7321,0;.5,-2.5981,0;-2,3.4641,0;2,-5.1962,0;-1.5,2.5981,0;1,-3.4641,0;1.5,-4.3301,0;.5,0,0;-1,-.866,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;3.433,-6.6782,0;2.567,-7.1782,0;3.25,-7.3612,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.933,4.0801,0;-2.067,4.5801,0;2.067,-6.3122,0;2.933,-5.8122,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;-2.433,3.2141,0;-1.567,3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;1.067,-4.5801,0;1.933,-4.0801,0;

Duplicates ChEBI191832

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191832.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191832.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191832.sdf

Formula	C₁₅H₃₀
MW	210.4
InChIKey	ZXFYKYSBFXNVIG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	44
Rotat_Bonds	11
Unbranched_Chain	15
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	7.44
logP	5.8735
PSA	0
MR	73.745
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.0425
PM7_Total_Energy_ev	-2248.69301
PM7_Electronic_Energy_ev	-16365.56713
PM7_Dipole_Debye	0.10979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.539
PM7_LUMO_Energy_ev	1.249
PM7_COSMO_Area_square_ang	314.63
PM7_COSMO_Volue_cubic_ang	341.15
PM7_Electron_Affinity_ev	-1.249
PM7_Ionization_Energy_ev	9.539
PM7_Energy_Gap_ev	10.788
PM7_Global_Hardness_ev	5.394
PM7_Global_Softness_ev	0.1853911753800519
PM7_Chemical_Potential_ev	-4.145
PM7_Electronigativity_ev	4.145
PM7_Back_Donation_Energy_ev	-1.3485
PM7_Electrophilicity_ev	1.5926052094920282
OPENEYE_Name	(~{E})-pentadec-7-ene
SMILES	C(=CCCCCCCC)CCCCCC
Canonical_SMILES	CCCCCCC/C=C/CCCCCC
InChI	1/C15H30/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h13,15H,3-12,14H2,1-2H3
InChI_3D	1S/C15H30/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h13,15H,3-12,14H2,1-2H3/b15-13+
AuxInfo	1/0/N:3,4,7,8,11,12,13,15,9,14,5,10,1,6,2/rA:45nCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9s11;s10;s12s14;s1;s2;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;/rC:;-.5,-.866,0;-3,5.1962,0;3,-6.9282,0;-.5,.866,0;0,-1.7321,0;-2.5,4.3301,0;2.5,-6.0622,0;-1,1.7321,0;.5,-2.5981,0;-2,3.4641,0;2,-5.1962,0;-1.5,2.5981,0;1,-3.4641,0;1.5,-4.3301,0;.5,0,0;-1,-.866,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;3.433,-6.6782,0;2.567,-7.1782,0;3.25,-7.3612,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.933,4.0801,0;-2.067,4.5801,0;2.067,-6.3122,0;2.933,-5.8122,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;-2.433,3.2141,0;-1.567,3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;1.067,-4.5801,0;1.933,-4.0801,0;
Duplicates	ChEBI191832
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191832.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191832.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191832.sdf