CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179584 (95554)

Formula C₁₉H₃₄O

MW 278.48

InChIKey LSVQFJUSRLOULU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 14

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 7.93

logP 6.9133

PSA 13.14

MR 90.972

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.15826

PM7_Total_Energy_ev -3089.01216

PM7_Electronic_Energy_ev -22145.80434

PM7_Dipole_Debye 0.80687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.024

PM7_LUMO_Energy_ev 0.655

PM7_COSMO_Area_square_ang 396.89

PM7_COSMO_Volue_cubic_ang 416.9

PM7_Electron_Affinity_ev -0.655

PM7_Ionization_Energy_ev 9.024

PM7_Energy_Gap_ev 9.679

PM7_Global_Hardness_ev 4.8395

PM7_Global_Softness_ev 0.20663291662361813

PM7_Chemical_Potential_ev -4.1845

PM7_Electronigativity_ev 4.1845

PM7_Back_Donation_Energy_ev -1.209875

PM7_Electrophilicity_ev 1.809075343527224

OPENEYE_Name 2-pentadecylfuran

SMILES c1cc(oc1)CCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCc1ccco1

InChI 1/C19H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20-19/h15,17-18H,2-14,16H2,1H3

InChI_3D 1S/C19H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20-19/h15,17-18H,2-14,16H2,1H3

AuxInfo 1/0/N:5,7,9,11,13,15,17,19,18,16,14,12,10,8,1,6,2,3,4,20/rA:54nCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;s3s4;s1;s2;s3;s5;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:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;15.5856,5.5671,0;2.2648,1.2595,0;14.6341,5.2594,0;3.2163,1.5672,0;13.6827,4.9517,0;4.1678,1.8749,0;12.7312,4.644,0;5.1193,2.1825,0;11.7797,4.3363,0;6.0707,2.4902,0;10.8282,4.0286,0;7.0222,2.7979,0;9.8767,3.721,0;7.9737,3.1056,0;8.9252,3.4133,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;15.7395,5.0913,0;15.4318,6.0428,0;16.0614,5.7209,0;2.1109,1.7352,0;2.4186,.7837,0;14.4803,5.7351,0;14.788,4.7836,0;3.0624,2.0429,0;3.3701,1.0914,0;13.5288,5.4274,0;13.8365,4.4759,0;4.3216,1.3991,0;4.0139,2.3506,0;12.5773,5.1197,0;12.885,4.1683,0;5.2731,1.7068,0;4.9654,2.6583,0;11.6258,4.8121,0;11.9335,3.8606,0;6.2246,2.0145,0;5.9169,2.966,0;10.6743,4.5044,0;10.982,3.5529,0;7.1761,2.3222,0;6.8684,3.2736,0;9.7229,4.1967,0;10.0305,3.2452,0;8.1276,2.6298,0;7.8199,3.5813,0;8.7714,3.889,0;9.0791,2.9375,0;

Duplicates ChEBI179584

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179584.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179584.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179584.sdf

Formula	C₁₉H₃₄O
MW	278.48
InChIKey	LSVQFJUSRLOULU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	14
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	7.93
logP	6.9133
PSA	13.14
MR	90.972
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.15826
PM7_Total_Energy_ev	-3089.01216
PM7_Electronic_Energy_ev	-22145.80434
PM7_Dipole_Debye	0.80687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.024
PM7_LUMO_Energy_ev	0.655
PM7_COSMO_Area_square_ang	396.89
PM7_COSMO_Volue_cubic_ang	416.9
PM7_Electron_Affinity_ev	-0.655
PM7_Ionization_Energy_ev	9.024
PM7_Energy_Gap_ev	9.679
PM7_Global_Hardness_ev	4.8395
PM7_Global_Softness_ev	0.20663291662361813
PM7_Chemical_Potential_ev	-4.1845
PM7_Electronigativity_ev	4.1845
PM7_Back_Donation_Energy_ev	-1.209875
PM7_Electrophilicity_ev	1.809075343527224
OPENEYE_Name	2-pentadecylfuran
SMILES	c1cc(oc1)CCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCc1ccco1
InChI	1/C19H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20-19/h15,17-18H,2-14,16H2,1H3
InChI_3D	1S/C19H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20-19/h15,17-18H,2-14,16H2,1H3
AuxInfo	1/0/N:5,7,9,11,13,15,17,19,18,16,14,12,10,8,1,6,2,3,4,20/rA:54nCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;s3s4;s1;s2;s3;s5;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:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;15.5856,5.5671,0;2.2648,1.2595,0;14.6341,5.2594,0;3.2163,1.5672,0;13.6827,4.9517,0;4.1678,1.8749,0;12.7312,4.644,0;5.1193,2.1825,0;11.7797,4.3363,0;6.0707,2.4902,0;10.8282,4.0286,0;7.0222,2.7979,0;9.8767,3.721,0;7.9737,3.1056,0;8.9252,3.4133,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;15.7395,5.0913,0;15.4318,6.0428,0;16.0614,5.7209,0;2.1109,1.7352,0;2.4186,.7837,0;14.4803,5.7351,0;14.788,4.7836,0;3.0624,2.0429,0;3.3701,1.0914,0;13.5288,5.4274,0;13.8365,4.4759,0;4.3216,1.3991,0;4.0139,2.3506,0;12.5773,5.1197,0;12.885,4.1683,0;5.2731,1.7068,0;4.9654,2.6583,0;11.6258,4.8121,0;11.9335,3.8606,0;6.2246,2.0145,0;5.9169,2.966,0;10.6743,4.5044,0;10.982,3.5529,0;7.1761,2.3222,0;6.8684,3.2736,0;9.7229,4.1967,0;10.0305,3.2452,0;8.1276,2.6298,0;7.8199,3.5813,0;8.7714,3.889,0;9.0791,2.9375,0;
Duplicates	ChEBI179584
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179584.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179584.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179584.sdf