CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188231 (102585)

Formula C₁₇H₃₄O

MW 254.46

InChIKey BVPFCRZLYCFEPB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 15

Unbranched_Chain 18

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.19

logP 5.6261

PSA 20.23

MR 84.5208

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.68002

PM7_Total_Energy_ev -2843.727

PM7_Electronic_Energy_ev -19720.05692

PM7_Dipole_Debye 1.69783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.648

PM7_LUMO_Energy_ev 1.151

PM7_COSMO_Area_square_ang 379.12

PM7_COSMO_Volue_cubic_ang 391.35

PM7_Electron_Affinity_ev -1.151

PM7_Ionization_Energy_ev 9.648

PM7_Energy_Gap_ev 10.799

PM7_Global_Hardness_ev 5.3995

PM7_Global_Softness_ev 0.18520233354940271

PM7_Chemical_Potential_ev -4.2485

PM7_Electronigativity_ev 4.2485

PM7_Back_Donation_Energy_ev -1.349875

PM7_Electrophilicity_ev 1.6714281183442912

OPENEYE_Name (~{Z})-heptadec-11-en-1-ol

SMILES C(=CCCCCCCCCCCO)CCCCC

Canonical_SMILES CCCCC/C=CCCCCCCCCCCO

InChI 1/C17H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h6-7,18H,2-5,8-17H2,1H3

InChI_3D 1S/C17H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h6-7,18H,2-5,8-17H2,1H3/b7-6-

AuxInfo 1/0/N:3,6,9,7,4,1,2,5,8,10,11,12,13,14,15,16,17,18/rA:52nCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s4;s5;s6s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s1;s2;s3;s3;s3;s4;s4;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;/rC:;-.5,-.866,0;-2.5,4.3301,0;-.5,.866,0;0,-1.7321,0;-2,3.4641,0;-1,1.7321,0;.5,-2.5981,0;-1.5,2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;2.5,-6.0622,0;3,-6.9282,0;3.5,-7.7942,0;4,-8.6603,0;4.5,-9.5263,0;5,-10.3923,0;.5,0,0;-1,-.866,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;2.933,-5.8122,0;2.067,-6.3122,0;3.433,-6.6782,0;2.567,-7.1782,0;3.933,-7.5442,0;3.067,-8.0442,0;4.433,-8.4103,0;3.567,-8.9103,0;4.933,-9.2763,0;4.067,-9.7763,0;5.5,-10.3923,0;

Duplicates ChEBI188231

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188231.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188231.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188231.sdf

Formula	C₁₇H₃₄O
MW	254.46
InChIKey	BVPFCRZLYCFEPB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	15
Unbranched_Chain	18
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.19
logP	5.6261
PSA	20.23
MR	84.5208
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.68002
PM7_Total_Energy_ev	-2843.727
PM7_Electronic_Energy_ev	-19720.05692
PM7_Dipole_Debye	1.69783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.648
PM7_LUMO_Energy_ev	1.151
PM7_COSMO_Area_square_ang	379.12
PM7_COSMO_Volue_cubic_ang	391.35
PM7_Electron_Affinity_ev	-1.151
PM7_Ionization_Energy_ev	9.648
PM7_Energy_Gap_ev	10.799
PM7_Global_Hardness_ev	5.3995
PM7_Global_Softness_ev	0.18520233354940271
PM7_Chemical_Potential_ev	-4.2485
PM7_Electronigativity_ev	4.2485
PM7_Back_Donation_Energy_ev	-1.349875
PM7_Electrophilicity_ev	1.6714281183442912
OPENEYE_Name	(~{Z})-heptadec-11-en-1-ol
SMILES	C(=CCCCCCCCCCCO)CCCCC
Canonical_SMILES	CCCCC/C=CCCCCCCCCCCO
InChI	1/C17H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h6-7,18H,2-5,8-17H2,1H3
InChI_3D	1S/C17H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h6-7,18H,2-5,8-17H2,1H3/b7-6-
AuxInfo	1/0/N:3,6,9,7,4,1,2,5,8,10,11,12,13,14,15,16,17,18/rA:52nCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s4;s5;s6s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s1;s2;s3;s3;s3;s4;s4;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;/rC:;-.5,-.866,0;-2.5,4.3301,0;-.5,.866,0;0,-1.7321,0;-2,3.4641,0;-1,1.7321,0;.5,-2.5981,0;-1.5,2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;2.5,-6.0622,0;3,-6.9282,0;3.5,-7.7942,0;4,-8.6603,0;4.5,-9.5263,0;5,-10.3923,0;.5,0,0;-1,-.866,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;2.933,-5.8122,0;2.067,-6.3122,0;3.433,-6.6782,0;2.567,-7.1782,0;3.933,-7.5442,0;3.067,-8.0442,0;4.433,-8.4103,0;3.567,-8.9103,0;4.933,-9.2763,0;4.067,-9.7763,0;5.5,-10.3923,0;
Duplicates	ChEBI188231
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188231.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188231.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188231.sdf