CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179585 (95555)

Formula C₁₉H₃₄O

MW 278.48

InChIKey KQDHAQAIMOEUOT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 14

Unbranched_Chain 16

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 6.17

logP 6.3889

PSA 17.07

MR 92.699

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.91899

PM7_Total_Energy_ev -3088.83298

PM7_Electronic_Energy_ev -25083.50754

PM7_Dipole_Debye 3.0731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.601

PM7_LUMO_Energy_ev 0.841

PM7_COSMO_Area_square_ang 360.41

PM7_COSMO_Volue_cubic_ang 429.61

PM7_Electron_Affinity_ev -0.841

PM7_Ionization_Energy_ev 9.601

PM7_Energy_Gap_ev 10.442

PM7_Global_Hardness_ev 5.221

PM7_Global_Softness_ev 0.1915341888527102

PM7_Chemical_Potential_ev -4.38

PM7_Electronigativity_ev 4.38

PM7_Back_Donation_Energy_ev -1.30525

PM7_Electrophilicity_ev 1.837234246312967

OPENEYE_Name (6~{Z},9~{Z})-nonadeca-6,9-dien-3-one

SMILES C(=CCCC(=O)CC)CC=CCCCCCCCCC

Canonical_SMILES CCCCCCCCC/C=CC/C=CCCC(=O)CC

InChI 1/C19H34O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)4-2/h12-13,15-16H,3-11,14,17-18H2,1-2H3

InChI_3D 1S/C19H34O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)4-2/h12-13,15-16H,3-11,14,17-18H2,1-2H3/b13-12-,16-15-

AuxInfo 1/0/N:7,6,13,11,15,17,19,18,16,14,10,4,2,8,1,3,9,12,5,20/rA:54nCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s1s2;s3;s4;s5s6;s5s9;s7;s10;s13;s14;s15;s16;s17s18;d5;s1;s2;s3;s4;s6;s6;s6;s7;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-3.5,-.866,0;-4.5,-2.5981,0;-5,10.3923,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-2.5,-.866,0;-4.5,9.5263,0;-1.5,4.3301,0;-4,8.6603,0;-2,5.1962,0;-3.5,7.7942,0;-2.5,6.0622,0;-3,6.9282,0;-4,0,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-4.933,-2.3481,0;-4.067,-2.8481,0;-4.75,-3.0311,0;-5.433,10.1423,0;-4.567,10.6423,0;-5.25,10.8253,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4.433,-1.4821,0;-3.567,-1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-4.067,9.7763,0;-4.933,9.2763,0;-1.933,4.0801,0;-1.067,4.5801,0;-3.567,8.9103,0;-4.433,8.4103,0;-2.433,4.9462,0;-1.567,5.4462,0;-3.067,8.0442,0;-3.933,7.5442,0;-2.933,5.8122,0;-2.067,6.3122,0;-2.567,7.1782,0;-3.433,6.6782,0;

Duplicates ChEBI179585

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179585.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179585.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179585.sdf

Formula	C₁₉H₃₄O
MW	278.48
InChIKey	KQDHAQAIMOEUOT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	14
Unbranched_Chain	16
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	6.17
logP	6.3889
PSA	17.07
MR	92.699
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.91899
PM7_Total_Energy_ev	-3088.83298
PM7_Electronic_Energy_ev	-25083.50754
PM7_Dipole_Debye	3.0731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.601
PM7_LUMO_Energy_ev	0.841
PM7_COSMO_Area_square_ang	360.41
PM7_COSMO_Volue_cubic_ang	429.61
PM7_Electron_Affinity_ev	-0.841
PM7_Ionization_Energy_ev	9.601
PM7_Energy_Gap_ev	10.442
PM7_Global_Hardness_ev	5.221
PM7_Global_Softness_ev	0.1915341888527102
PM7_Chemical_Potential_ev	-4.38
PM7_Electronigativity_ev	4.38
PM7_Back_Donation_Energy_ev	-1.30525
PM7_Electrophilicity_ev	1.837234246312967
OPENEYE_Name	(6~{Z},9~{Z})-nonadeca-6,9-dien-3-one
SMILES	C(=CCCC(=O)CC)CC=CCCCCCCCCC
Canonical_SMILES	CCCCCCCCC/C=CC/C=CCCC(=O)CC
InChI	1/C19H34O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)4-2/h12-13,15-16H,3-11,14,17-18H2,1-2H3
InChI_3D	1S/C19H34O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)4-2/h12-13,15-16H,3-11,14,17-18H2,1-2H3/b13-12-,16-15-
AuxInfo	1/0/N:7,6,13,11,15,17,19,18,16,14,10,4,2,8,1,3,9,12,5,20/rA:54nCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s1s2;s3;s4;s5s6;s5s9;s7;s10;s13;s14;s15;s16;s17s18;d5;s1;s2;s3;s4;s6;s6;s6;s7;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-3.5,-.866,0;-4.5,-2.5981,0;-5,10.3923,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-2.5,-.866,0;-4.5,9.5263,0;-1.5,4.3301,0;-4,8.6603,0;-2,5.1962,0;-3.5,7.7942,0;-2.5,6.0622,0;-3,6.9282,0;-4,0,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;0,2.5981,0;-4.933,-2.3481,0;-4.067,-2.8481,0;-4.75,-3.0311,0;-5.433,10.1423,0;-4.567,10.6423,0;-5.25,10.8253,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4.433,-1.4821,0;-3.567,-1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-4.067,9.7763,0;-4.933,9.2763,0;-1.933,4.0801,0;-1.067,4.5801,0;-3.567,8.9103,0;-4.433,8.4103,0;-2.433,4.9462,0;-1.567,5.4462,0;-3.067,8.0442,0;-3.933,7.5442,0;-2.933,5.8122,0;-2.067,6.3122,0;-2.567,7.1782,0;-3.433,6.6782,0;
Duplicates	ChEBI179585
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179585.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179585.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179585.sdf