CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178694 (94803)

Formula C₁₇H₂₈O

MW 248.41

InChIKey KNKVJBRMGKXDGO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 12

Unbranched_Chain 13

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 6.36

logP 5.9091

PSA 13.14

MR 80.884

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.0155

PM7_Total_Energy_ev -2761.21338

PM7_Electronic_Energy_ev -18710.3023

PM7_Dipole_Debye 0.90504

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.032

PM7_LUMO_Energy_ev 0.647

PM7_COSMO_Area_square_ang 352.23

PM7_COSMO_Volue_cubic_ang 369.12

PM7_Electron_Affinity_ev -0.647

PM7_Ionization_Energy_ev 9.032

PM7_Energy_Gap_ev 9.679

PM7_Global_Hardness_ev 4.8395

PM7_Global_Softness_ev 0.20663291662361813

PM7_Chemical_Potential_ev -4.1925

PM7_Electronigativity_ev 4.1925

PM7_Back_Donation_Energy_ev -1.209875

PM7_Electrophilicity_ev 1.815999199297448

OPENEYE_Name 2-tridec-12-enylfuran

SMILES c1cc(oc1)CCCCCCCCCCCC=C

Canonical_SMILES C=CCCCCCCCCCCCc1ccco1

InChI 1/C17H28O/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18-17/h2,13,15-16H,1,3-12,14H2

InChI_3D 1S/C17H28O/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18-17/h2,13,15-16H,1,3-12,14H2

AuxInfo 1/0/N:5,6,8,10,12,14,16,17,15,13,11,9,1,7,2,3,4,18/rA:46nCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s16;s3s4;s1;s2;s3;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;12.9404,5.6219,0;12.7312,4.644,0;2.2648,1.2595,0;11.7797,4.3363,0;3.2163,1.5672,0;10.8282,4.0286,0;4.1678,1.8749,0;9.8767,3.721,0;5.1193,2.1825,0;8.9252,3.4133,0;6.0707,2.4902,0;7.9737,3.1056,0;7.0222,2.7979,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;13.4162,5.7757,0;12.5693,5.9569,0;13.1023,4.3089,0;2.4186,.7837,0;2.1109,1.7352,0;11.6258,4.8121,0;11.9335,3.8606,0;3.3701,1.0914,0;3.0624,2.0429,0;10.6743,4.5044,0;10.982,3.5529,0;4.3216,1.3991,0;4.0139,2.3506,0;9.7229,4.1967,0;10.0305,3.2452,0;5.2731,1.7068,0;4.9654,2.6583,0;8.7714,3.889,0;9.0791,2.9375,0;6.2246,2.0145,0;5.9169,2.966,0;7.8199,3.5813,0;8.1276,2.6298,0;7.1761,2.3222,0;6.8684,3.2736,0;

Duplicates ChEBI178694

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178694.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178694.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178694.sdf

Formula	C₁₇H₂₈O
MW	248.41
InChIKey	KNKVJBRMGKXDGO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	12
Unbranched_Chain	13
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	6.36
logP	5.9091
PSA	13.14
MR	80.884
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.0155
PM7_Total_Energy_ev	-2761.21338
PM7_Electronic_Energy_ev	-18710.3023
PM7_Dipole_Debye	0.90504
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.032
PM7_LUMO_Energy_ev	0.647
PM7_COSMO_Area_square_ang	352.23
PM7_COSMO_Volue_cubic_ang	369.12
PM7_Electron_Affinity_ev	-0.647
PM7_Ionization_Energy_ev	9.032
PM7_Energy_Gap_ev	9.679
PM7_Global_Hardness_ev	4.8395
PM7_Global_Softness_ev	0.20663291662361813
PM7_Chemical_Potential_ev	-4.1925
PM7_Electronigativity_ev	4.1925
PM7_Back_Donation_Energy_ev	-1.209875
PM7_Electrophilicity_ev	1.815999199297448
OPENEYE_Name	2-tridec-12-enylfuran
SMILES	c1cc(oc1)CCCCCCCCCCCC=C
Canonical_SMILES	C=CCCCCCCCCCCCc1ccco1
InChI	1/C17H28O/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18-17/h2,13,15-16H,1,3-12,14H2
InChI_3D	1S/C17H28O/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18-17/h2,13,15-16H,1,3-12,14H2
AuxInfo	1/0/N:5,6,8,10,12,14,16,17,15,13,11,9,1,7,2,3,4,18/rA:46nCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s16;s3s4;s1;s2;s3;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;12.9404,5.6219,0;12.7312,4.644,0;2.2648,1.2595,0;11.7797,4.3363,0;3.2163,1.5672,0;10.8282,4.0286,0;4.1678,1.8749,0;9.8767,3.721,0;5.1193,2.1825,0;8.9252,3.4133,0;6.0707,2.4902,0;7.9737,3.1056,0;7.0222,2.7979,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;13.4162,5.7757,0;12.5693,5.9569,0;13.1023,4.3089,0;2.4186,.7837,0;2.1109,1.7352,0;11.6258,4.8121,0;11.9335,3.8606,0;3.3701,1.0914,0;3.0624,2.0429,0;10.6743,4.5044,0;10.982,3.5529,0;4.3216,1.3991,0;4.0139,2.3506,0;9.7229,4.1967,0;10.0305,3.2452,0;5.2731,1.7068,0;4.9654,2.6583,0;8.7714,3.889,0;9.0791,2.9375,0;6.2246,2.0145,0;5.9169,2.966,0;7.8199,3.5813,0;8.1276,2.6298,0;7.1761,2.3222,0;6.8684,3.2736,0;
Duplicates	ChEBI178694
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178694.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178694.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178694.sdf