CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3695 (1445)

Formula C₁₇H₂₂O₂

MW 258.36

InChIKey FQVNSJQTSOVRKZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 10

Unbranched_Chain 14

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.5

logP 2.5953

PSA 40.46

MR 81.0586

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.00513

PM7_Total_Energy_ev -2972.47974

PM7_Electronic_Energy_ev -17784.22714

PM7_Dipole_Debye 3.47489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.778

PM7_LUMO_Energy_ev -0.901

PM7_COSMO_Area_square_ang 361.96

PM7_COSMO_Volue_cubic_ang 361.59

PM7_Electron_Affinity_ev 0.901

PM7_Ionization_Energy_ev 8.778

PM7_Energy_Gap_ev 7.877

PM7_Global_Hardness_ev 3.9385

PM7_Global_Softness_ev 0.2539037704709915

PM7_Chemical_Potential_ev -4.8395

PM7_Electronigativity_ev 4.8395

PM7_Back_Donation_Energy_ev -0.984625

PM7_Electrophilicity_ev 2.9733096673860606

OPENEYE_Name (8~{E},10~{E},12~{E},14~{R})-heptadeca-8,10,12-trien-4,6-diyne-1,14-diol

SMILES C(#CC=CC=CC=CC(CCC)O)C#CCCCO

Canonical_SMILES CCC[C@H](/C=C/C=C/C=C/C#CC#CCCCO)O

InChI 1/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,12,15,17-19H,2,11,13-14,16H2,1H3

InChI_3D 1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,12,15,17-19H,2,11,13-14,16H2,1H3/b6-4+,10-8+,15-12+/t17-/m1/s1

AuxInfo 1/0/N:11,13,3,5,1,6,2,7,4,8,12,9,14,15,10,16,17,18,19/rA:41cCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;s3;w5;s6;w7;s8;w9;;s4;s11;s12;s13;s14;s10s15;s16;s17;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;-2.5,-.866,0;-3.5,-.866,0;-4,-1.732,0;-5,-1.732,0;-5.5,-2.5981,0;-9.5,-2.5981,0;3,0,0;-8.5,-2.5981,0;4,0,0;-7.5,-2.5981,0;5,0,0;-6.5,-2.5981,0;6,0,0;-6.5,-3.5981,0;-2.25,.433,0;-2.25,-1.299,0;-3.75,-.433,0;-3.75,-2.1651,0;-5.25,-1.299,0;-5.25,-3.0311,0;-9.5,-3.0981,0;-9.5,-2.0981,0;-10,-2.5981,0;3,.5,0;3,-.5,0;-8.5,-2.0981,0;-8.5,-3.0981,0;4,.5,0;4,-.5,0;-7.5,-2.0981,0;-7.5,-3.0981,0;5,.5,0;5,-.5,0;-6.5,-2.0981,0;6.25,.433,0;-6.067,-3.8481,0;

Duplicates ChEBI3695

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3695.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3695.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3695.sdf

Formula	C₁₇H₂₂O₂
MW	258.36
InChIKey	FQVNSJQTSOVRKZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	10
Unbranched_Chain	14
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.5
logP	2.5953
PSA	40.46
MR	81.0586
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.00513
PM7_Total_Energy_ev	-2972.47974
PM7_Electronic_Energy_ev	-17784.22714
PM7_Dipole_Debye	3.47489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.778
PM7_LUMO_Energy_ev	-0.901
PM7_COSMO_Area_square_ang	361.96
PM7_COSMO_Volue_cubic_ang	361.59
PM7_Electron_Affinity_ev	0.901
PM7_Ionization_Energy_ev	8.778
PM7_Energy_Gap_ev	7.877
PM7_Global_Hardness_ev	3.9385
PM7_Global_Softness_ev	0.2539037704709915
PM7_Chemical_Potential_ev	-4.8395
PM7_Electronigativity_ev	4.8395
PM7_Back_Donation_Energy_ev	-0.984625
PM7_Electrophilicity_ev	2.9733096673860606
OPENEYE_Name	(8~{E},10~{E},12~{E},14~{R})-heptadeca-8,10,12-trien-4,6-diyne-1,14-diol
SMILES	C(#CC=CC=CC=CC(CCC)O)C#CCCCO
Canonical_SMILES	CCC[C@H](/C=C/C=C/C=C/C#CC#CCCCO)O
InChI	1/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,12,15,17-19H,2,11,13-14,16H2,1H3
InChI_3D	1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,12,15,17-19H,2,11,13-14,16H2,1H3/b6-4+,10-8+,15-12+/t17-/m1/s1
AuxInfo	1/0/N:11,13,3,5,1,6,2,7,4,8,12,9,14,15,10,16,17,18,19/rA:41cCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;s3;w5;s6;w7;s8;w9;;s4;s11;s12;s13;s14;s10s15;s16;s17;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;-2.5,-.866,0;-3.5,-.866,0;-4,-1.732,0;-5,-1.732,0;-5.5,-2.5981,0;-9.5,-2.5981,0;3,0,0;-8.5,-2.5981,0;4,0,0;-7.5,-2.5981,0;5,0,0;-6.5,-2.5981,0;6,0,0;-6.5,-3.5981,0;-2.25,.433,0;-2.25,-1.299,0;-3.75,-.433,0;-3.75,-2.1651,0;-5.25,-1.299,0;-5.25,-3.0311,0;-9.5,-3.0981,0;-9.5,-2.0981,0;-10,-2.5981,0;3,.5,0;3,-.5,0;-8.5,-2.0981,0;-8.5,-3.0981,0;4,.5,0;4,-.5,0;-7.5,-2.0981,0;-7.5,-3.0981,0;5,.5,0;5,-.5,0;-6.5,-2.0981,0;6.25,.433,0;-6.067,-3.8481,0;
Duplicates	ChEBI3695
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3695.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3695.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3695.sdf