CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50405 (14395)

Formula C₁₈H₃₆O

MW 268.48

InChIKey XMLQWXUVTXCDDL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 54

Rotat_Bonds 16

Unbranched_Chain 19

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 6.68

logP 6.0162

PSA 20.23

MR 89.3278

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.01015

PM7_Total_Energy_ev -2993.65515

PM7_Electronic_Energy_ev -21221.25583

PM7_Dipole_Debye 2.19457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.635

PM7_LUMO_Energy_ev 1.175

PM7_COSMO_Area_square_ang 397.8

PM7_COSMO_Volue_cubic_ang 413.83

PM7_Electron_Affinity_ev -1.175

PM7_Ionization_Energy_ev 9.635

PM7_Energy_Gap_ev 10.81

PM7_Global_Hardness_ev 5.405

PM7_Global_Softness_ev 0.18501387604070305

PM7_Chemical_Potential_ev -4.23

PM7_Electronigativity_ev 4.23

PM7_Back_Donation_Energy_ev -1.35125

PM7_Electrophilicity_ev 1.6552173913043478

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

SMILES C(=CCCCCCCCCCCO)CCCCCC

Canonical_SMILES CCCCCC/C=CCCCCCCCCCCO

InChI 1/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h7-8,19H,2-6,9-18H2,1H3

InChI_3D 1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h7-8,19H,2-6,9-18H2,1H3/b8-7-

AuxInfo 1/0/N:3,6,9,10,7,4,1,2,5,8,11,12,13,14,15,16,17,18,19/rA:55nCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s4;s5;s6;s7s9;s8;s11;s12;s13;s14;s15;s16;s17;s18;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;s18;s19;/rC:;-.5,-.866,0;-3,5.1962,0;-.5,.866,0;0,-1.7321,0;-2.5,4.3301,0;-1,1.7321,0;.5,-2.5981,0;-2,3.4641,0;-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;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;-2.433,3.2141,0;-1.567,3.7141,0;-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 ChEBI50405

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50405.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50405.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50405.sdf

Formula	C₁₈H₃₆O
MW	268.48
InChIKey	XMLQWXUVTXCDDL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	54
Rotat_Bonds	16
Unbranched_Chain	19
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	6.68
logP	6.0162
PSA	20.23
MR	89.3278
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.01015
PM7_Total_Energy_ev	-2993.65515
PM7_Electronic_Energy_ev	-21221.25583
PM7_Dipole_Debye	2.19457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.635
PM7_LUMO_Energy_ev	1.175
PM7_COSMO_Area_square_ang	397.8
PM7_COSMO_Volue_cubic_ang	413.83
PM7_Electron_Affinity_ev	-1.175
PM7_Ionization_Energy_ev	9.635
PM7_Energy_Gap_ev	10.81
PM7_Global_Hardness_ev	5.405
PM7_Global_Softness_ev	0.18501387604070305
PM7_Chemical_Potential_ev	-4.23
PM7_Electronigativity_ev	4.23
PM7_Back_Donation_Energy_ev	-1.35125
PM7_Electrophilicity_ev	1.6552173913043478
OPENEYE_Name	(~{Z})-octadec-11-en-1-ol
SMILES	C(=CCCCCCCCCCCO)CCCCCC
Canonical_SMILES	CCCCCC/C=CCCCCCCCCCCO
InChI	1/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h7-8,19H,2-6,9-18H2,1H3
InChI_3D	1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h7-8,19H,2-6,9-18H2,1H3/b8-7-
AuxInfo	1/0/N:3,6,9,10,7,4,1,2,5,8,11,12,13,14,15,16,17,18,19/rA:55nCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s4;s5;s6;s7s9;s8;s11;s12;s13;s14;s15;s16;s17;s18;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;s18;s19;/rC:;-.5,-.866,0;-3,5.1962,0;-.5,.866,0;0,-1.7321,0;-2.5,4.3301,0;-1,1.7321,0;.5,-2.5981,0;-2,3.4641,0;-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;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;-2.433,3.2141,0;-1.567,3.7141,0;-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	ChEBI50405
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50405.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50405.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50405.sdf