CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187599 (102008)

Formula C₁₉H₃₆O

MW 280.49

InChIKey DXAFFKRBQLZTCN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 55

Rotat_Bonds 16

Unbranched_Chain 20

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 7.26

logP 6.6129

PSA 17.07

MR 93.173

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.44475

PM7_Total_Energy_ev -3116.22565

PM7_Electronic_Energy_ev -25734.09816

PM7_Dipole_Debye 2.82887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.61

PM7_LUMO_Energy_ev 0.655

PM7_COSMO_Area_square_ang 358.32

PM7_COSMO_Volue_cubic_ang 441.27

PM7_Electron_Affinity_ev -0.655

PM7_Ionization_Energy_ev 9.61

PM7_Energy_Gap_ev 10.265

PM7_Global_Hardness_ev 5.1325

PM7_Global_Softness_ev 0.1948368241597662

PM7_Chemical_Potential_ev -4.4775

PM7_Electronigativity_ev 4.4775

PM7_Back_Donation_Energy_ev -1.283125

PM7_Electrophilicity_ev 1.9530449342425718

OPENEYE_Name (~{Z})-nonadec-10-enal

SMILES C(=CCCCCCCCCC=O)CCCCCCCC

Canonical_SMILES CCCCCCCC/C=CCCCCCCCCC=O

InChI 1/C19H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20/h9-10,19H,2-8,11-18H2,1H3

InChI_3D 1S/C19H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20/h9-10,19H,2-8,11-18H2,1H3/b10-9-

AuxInfo 1/0/N:4,8,12,16,17,13,9,5,1,2,6,10,14,18,19,15,11,7,3,20/rA:56nCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s16;s14;s15s18;d3;s1;s2;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;/rC:;-.5,-.866,0;4,-8.6603,0;-4,6.9282,0;-.5,.866,0;0,-1.7321,0;3.5,-7.7942,0;-3.5,6.0622,0;-1,1.7321,0;.5,-2.5981,0;3,-6.9282,0;-3,5.1962,0;-1.5,2.5981,0;1,-3.4641,0;2.5,-6.0622,0;-2.5,4.3301,0;-2,3.4641,0;1.5,-4.3301,0;2,-5.1962,0;3.5,-9.5263,0;.5,0,0;-1,-.866,0;4.5,-8.6603,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;3.067,-8.0442,0;3.933,-7.5442,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;1.567,-5.4462,0;2.433,-4.9462,0;

Duplicates ChEBI187599

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187599.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187599.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187599.sdf

Formula	C₁₉H₃₆O
MW	280.49
InChIKey	DXAFFKRBQLZTCN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	55
Rotat_Bonds	16
Unbranched_Chain	20
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	7.26
logP	6.6129
PSA	17.07
MR	93.173
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.44475
PM7_Total_Energy_ev	-3116.22565
PM7_Electronic_Energy_ev	-25734.09816
PM7_Dipole_Debye	2.82887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.61
PM7_LUMO_Energy_ev	0.655
PM7_COSMO_Area_square_ang	358.32
PM7_COSMO_Volue_cubic_ang	441.27
PM7_Electron_Affinity_ev	-0.655
PM7_Ionization_Energy_ev	9.61
PM7_Energy_Gap_ev	10.265
PM7_Global_Hardness_ev	5.1325
PM7_Global_Softness_ev	0.1948368241597662
PM7_Chemical_Potential_ev	-4.4775
PM7_Electronigativity_ev	4.4775
PM7_Back_Donation_Energy_ev	-1.283125
PM7_Electrophilicity_ev	1.9530449342425718
OPENEYE_Name	(~{Z})-nonadec-10-enal
SMILES	C(=CCCCCCCCCC=O)CCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCC=O
InChI	1/C19H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20/h9-10,19H,2-8,11-18H2,1H3
InChI_3D	1S/C19H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20/h9-10,19H,2-8,11-18H2,1H3/b10-9-
AuxInfo	1/0/N:4,8,12,16,17,13,9,5,1,2,6,10,14,18,19,15,11,7,3,20/rA:56nCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s16;s14;s15s18;d3;s1;s2;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;/rC:;-.5,-.866,0;4,-8.6603,0;-4,6.9282,0;-.5,.866,0;0,-1.7321,0;3.5,-7.7942,0;-3.5,6.0622,0;-1,1.7321,0;.5,-2.5981,0;3,-6.9282,0;-3,5.1962,0;-1.5,2.5981,0;1,-3.4641,0;2.5,-6.0622,0;-2.5,4.3301,0;-2,3.4641,0;1.5,-4.3301,0;2,-5.1962,0;3.5,-9.5263,0;.5,0,0;-1,-.866,0;4.5,-8.6603,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;3.067,-8.0442,0;3.933,-7.5442,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;1.567,-5.4462,0;2.433,-4.9462,0;
Duplicates	ChEBI187599
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187599.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187599.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187599.sdf