CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179288 (95300)

Formula C₁₉H₃₈O

MW 282.51

InChIKey SXIYYZWCMUFWBW-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 17

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 8.33

logP 6.8369

PSA 17.07

MR 93.647

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.76406

PM7_Total_Energy_ev -3144.0612

PM7_Electronic_Energy_ev -22331.77493

PM7_Dipole_Debye 2.94575

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.138

PM7_LUMO_Energy_ev 0.612

PM7_COSMO_Area_square_ang 420.52

PM7_COSMO_Volue_cubic_ang 434.06

PM7_Electron_Affinity_ev -0.612

PM7_Ionization_Energy_ev 10.138

PM7_Energy_Gap_ev 10.75

PM7_Global_Hardness_ev 5.375

PM7_Global_Softness_ev 0.18604651162790697

PM7_Chemical_Potential_ev -4.763

PM7_Electronigativity_ev 4.763

PM7_Back_Donation_Energy_ev -1.34375

PM7_Electrophilicity_ev 2.1103413023255815

OPENEYE_Name nonadecanal

SMILES C(=O)CCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCC=O

InChI 1/C19H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20/h19H,2-18H2,1H3

InChI_3D 1S/C19H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20/h19H,2-18H2,1H3

AuxInfo 1/0/N:2,4,6,8,10,12,14,16,18,19,17,15,13,11,9,7,5,3,1,20/rA:58nCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;d1;s1;s2;s2;s2;s3;s3;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:;-9,-15.5885,0;-.5,-.866,0;-8.5,-14.7224,0;-1,-1.7321,0;-8,-13.8564,0;-1.5,-2.5981,0;-7.5,-12.9904,0;-2,-3.4641,0;-7,-12.1244,0;-2.5,-4.3301,0;-6.5,-11.2583,0;-3,-5.1962,0;-6,-10.3923,0;-3.5,-6.0622,0;-5.5,-9.5263,0;-4,-6.9282,0;-5,-8.6603,0;-4.5,-7.7942,0;1,0,0;-.25,.433,0;-8.567,-15.8385,0;-9.433,-15.3385,0;-9.25,-16.0215,0;-.067,-1.116,0;-.933,-.616,0;-8.933,-14.4724,0;-8.067,-14.9724,0;-.567,-1.9821,0;-1.433,-1.4821,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.067,-8.0442,0;-4.933,-7.5442,0;

Duplicates ChEBI179288

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179288.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179288.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179288.sdf

Formula	C₁₉H₃₈O
MW	282.51
InChIKey	SXIYYZWCMUFWBW-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	17
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	8.33
logP	6.8369
PSA	17.07
MR	93.647
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.76406
PM7_Total_Energy_ev	-3144.0612
PM7_Electronic_Energy_ev	-22331.77493
PM7_Dipole_Debye	2.94575
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.138
PM7_LUMO_Energy_ev	0.612
PM7_COSMO_Area_square_ang	420.52
PM7_COSMO_Volue_cubic_ang	434.06
PM7_Electron_Affinity_ev	-0.612
PM7_Ionization_Energy_ev	10.138
PM7_Energy_Gap_ev	10.75
PM7_Global_Hardness_ev	5.375
PM7_Global_Softness_ev	0.18604651162790697
PM7_Chemical_Potential_ev	-4.763
PM7_Electronigativity_ev	4.763
PM7_Back_Donation_Energy_ev	-1.34375
PM7_Electrophilicity_ev	2.1103413023255815
OPENEYE_Name	nonadecanal
SMILES	C(=O)CCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCC=O
InChI	1/C19H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20/h19H,2-18H2,1H3
InChI_3D	1S/C19H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20/h19H,2-18H2,1H3
AuxInfo	1/0/N:2,4,6,8,10,12,14,16,18,19,17,15,13,11,9,7,5,3,1,20/rA:58nCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;d1;s1;s2;s2;s2;s3;s3;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:;-9,-15.5885,0;-.5,-.866,0;-8.5,-14.7224,0;-1,-1.7321,0;-8,-13.8564,0;-1.5,-2.5981,0;-7.5,-12.9904,0;-2,-3.4641,0;-7,-12.1244,0;-2.5,-4.3301,0;-6.5,-11.2583,0;-3,-5.1962,0;-6,-10.3923,0;-3.5,-6.0622,0;-5.5,-9.5263,0;-4,-6.9282,0;-5,-8.6603,0;-4.5,-7.7942,0;1,0,0;-.25,.433,0;-8.567,-15.8385,0;-9.433,-15.3385,0;-9.25,-16.0215,0;-.067,-1.116,0;-.933,-.616,0;-8.933,-14.4724,0;-8.067,-14.9724,0;-.567,-1.9821,0;-1.433,-1.4821,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.067,-8.0442,0;-4.933,-7.5442,0;
Duplicates	ChEBI179288
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179288.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179288.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179288.sdf