CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177734 (93993)

Formula C₁₇H₂₆O

MW 246.39

InChIKey ONYOTXAYIZRIPJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 44

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 6.05

logP 5.3563

PSA 13.14

MR 79.52

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.49386

PM7_Total_Energy_ev -2733.256

PM7_Electronic_Energy_ev -17869.91115

PM7_Dipole_Debye 0.74352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.07

PM7_LUMO_Energy_ev 0.609

PM7_COSMO_Area_square_ang 352.34

PM7_COSMO_Volue_cubic_ang 362.38

PM7_Electron_Affinity_ev -0.609

PM7_Ionization_Energy_ev 9.07

PM7_Energy_Gap_ev 9.679

PM7_Global_Hardness_ev 4.8395

PM7_Global_Softness_ev 0.20663291662361813

PM7_Chemical_Potential_ev -4.2305

PM7_Electronigativity_ev 4.2305

PM7_Back_Donation_Energy_ev -1.209875

PM7_Electrophilicity_ev 1.8490681113751422

OPENEYE_Name 2-tridec-12-ynylfuran

SMILES C#CCCCCCCCCCCCc1ccco1

Canonical_SMILES C#CCCCCCCCCCCCc1ccco1

InChI 1/C17H26O/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18-17/h1,13,15-16H,3-12,14H2

InChI_3D 1S/C17H26O/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18-17/h1,13,15-16H,3-12,14H2

AuxInfo 1/0/N:1,2,7,9,11,13,15,17,16,14,12,10,3,8,4,5,6,18/rA:44nCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s3;d3;d4;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s16;s5s6;s1;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:13.6827,4.9517,0;12.7312,4.644,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;11.7797,4.3363,0;2.2648,1.2595,0;10.8282,4.0286,0;3.2163,1.5672,0;9.8767,3.721,0;4.1678,1.8749,0;8.9252,3.4133,0;5.1193,2.1825,0;7.9737,3.1056,0;6.0707,2.4902,0;7.0222,2.7979,0;.5008,1.5426,0;14.1584,5.1055,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;11.9335,3.8606,0;11.6258,4.8121,0;2.1109,1.7352,0;2.4186,.7837,0;10.982,3.5529,0;10.6743,4.5044,0;3.0624,2.0429,0;3.3701,1.0914,0;10.0305,3.2452,0;9.7229,4.1967,0;4.0139,2.3506,0;4.3216,1.3991,0;9.0791,2.9375,0;8.7714,3.889,0;4.9654,2.6583,0;5.2731,1.7068,0;8.1276,2.6298,0;7.8199,3.5813,0;5.9169,2.966,0;6.2246,2.0145,0;7.1761,2.3222,0;6.8684,3.2736,0;

Duplicates ChEBI177734

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177734.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177734.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177734.sdf

Formula	C₁₇H₂₆O
MW	246.39
InChIKey	ONYOTXAYIZRIPJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	44
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	6.05
logP	5.3563
PSA	13.14
MR	79.52
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.49386
PM7_Total_Energy_ev	-2733.256
PM7_Electronic_Energy_ev	-17869.91115
PM7_Dipole_Debye	0.74352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.07
PM7_LUMO_Energy_ev	0.609
PM7_COSMO_Area_square_ang	352.34
PM7_COSMO_Volue_cubic_ang	362.38
PM7_Electron_Affinity_ev	-0.609
PM7_Ionization_Energy_ev	9.07
PM7_Energy_Gap_ev	9.679
PM7_Global_Hardness_ev	4.8395
PM7_Global_Softness_ev	0.20663291662361813
PM7_Chemical_Potential_ev	-4.2305
PM7_Electronigativity_ev	4.2305
PM7_Back_Donation_Energy_ev	-1.209875
PM7_Electrophilicity_ev	1.8490681113751422
OPENEYE_Name	2-tridec-12-ynylfuran
SMILES	C#CCCCCCCCCCCCc1ccco1
Canonical_SMILES	C#CCCCCCCCCCCCc1ccco1
InChI	1/C17H26O/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18-17/h1,13,15-16H,3-12,14H2
InChI_3D	1S/C17H26O/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18-17/h1,13,15-16H,3-12,14H2
AuxInfo	1/0/N:1,2,7,9,11,13,15,17,16,14,12,10,3,8,4,5,6,18/rA:44nCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s3;d3;d4;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s16;s5s6;s1;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:13.6827,4.9517,0;12.7312,4.644,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;11.7797,4.3363,0;2.2648,1.2595,0;10.8282,4.0286,0;3.2163,1.5672,0;9.8767,3.721,0;4.1678,1.8749,0;8.9252,3.4133,0;5.1193,2.1825,0;7.9737,3.1056,0;6.0707,2.4902,0;7.0222,2.7979,0;.5008,1.5426,0;14.1584,5.1055,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;11.9335,3.8606,0;11.6258,4.8121,0;2.1109,1.7352,0;2.4186,.7837,0;10.982,3.5529,0;10.6743,4.5044,0;3.0624,2.0429,0;3.3701,1.0914,0;10.0305,3.2452,0;9.7229,4.1967,0;4.0139,2.3506,0;4.3216,1.3991,0;9.0791,2.9375,0;8.7714,3.889,0;4.9654,2.6583,0;5.2731,1.7068,0;8.1276,2.6298,0;7.8199,3.5813,0;5.9169,2.966,0;6.2246,2.0145,0;7.1761,2.3222,0;6.8684,3.2736,0;
Duplicates	ChEBI177734
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177734.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177734.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177734.sdf