CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18822 (7060)

Formula C₂₀H₃₄O

MW 290.49

InChIKey OJISWRZIEWCUBN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 54

Rotat_Bonds 11

Unbranched_Chain 3

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 0

XLogP3 0

XLogP 3.28

logP 6.1244

PSA 20.23

MR 97.5198

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.92109

PM7_Total_Energy_ev -3211.03817

PM7_Electronic_Energy_ev -27538.76299

PM7_Dipole_Debye 2.04523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.121

PM7_LUMO_Energy_ev 0.961

PM7_COSMO_Area_square_ang 352.4

PM7_COSMO_Volue_cubic_ang 450.6

PM7_Electron_Affinity_ev -0.961

PM7_Ionization_Energy_ev 9.121

PM7_Energy_Gap_ev 10.082

PM7_Global_Hardness_ev 5.041

PM7_Global_Softness_ev 0.19837333862328904

PM7_Chemical_Potential_ev -4.08

PM7_Electronigativity_ev 4.08

PM7_Back_Donation_Energy_ev -1.26025

PM7_Electrophilicity_ev 1.6511009720293592

OPENEYE_Name (2~{Z},6~{Z},10~{Z})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol

SMILES C(=C(C)C)CCC(=CCCC(=CCCC(=CCO)C)C)C

Canonical_SMILES OC/C=C(CC/C=C(CC/C=C(CCC=C(C)C)/C)/C)/C

InChI 1/C20H34O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15,21H,6-8,10,12,14,16H2,1-5H3

InChI_3D 1S/C20H34O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15,21H,6-8,10,12,14,16H2,1-5H3/b18-11-,19-13-,20-15-

AuxInfo 1/0/N:9,10,11,12,13,14,15,16,1,18,2,19,3,20,4,17,5,6,7,8,21/E:(1,2)/rA:55nCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;w2;w3;w4;s5;s5;s6;s7;s8;s1;s2;s3;s4;s6s14;s7s15;s8s16;s17;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:;-1,3.4641,0;-2,6.9282,0;1.5,6.0622,0;-.5,-.866,0;-1.5,2.5981,0;-2.5,6.0622,0;1,6.9282,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-3.5,6.0622,0;1.5,7.7942,0;-.5,.866,0;-1.5,4.3301,0;-1,6.9282,0;1,5.1962,0;-1,1.7321,0;-2,5.1962,0;0,6.9282,0;.5,4.3301,0;.5,0,0;-.5,3.4641,0;-2.25,7.3612,0;2,6.0622,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-3.5,6.5622,0;-3.5,5.5622,0;-4,6.0622,0;1.933,7.5442,0;1.067,8.0442,0;1.75,8.2272,0;-.067,1.116,0;-.933,.616,0;-1.067,4.5801,0;-1.933,4.0801,0;-1,6.4282,0;-1,7.4282,0;.567,5.4462,0;1.433,4.9462,0;-1.433,1.4821,0;-.567,1.9821,0;-2.433,4.9462,0;-1.567,5.4462,0;0,7.4282,0;0,6.4282,0;0,4.3301,0;

Duplicates ChEBI18822;ChEBI24229;ChEBI46762

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18822.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18822.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18822.sdf

Formula	C₂₀H₃₄O
MW	290.49
InChIKey	OJISWRZIEWCUBN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	54
Rotat_Bonds	11
Unbranched_Chain	3
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	0
XLogP3	0
XLogP	3.28
logP	6.1244
PSA	20.23
MR	97.5198
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.92109
PM7_Total_Energy_ev	-3211.03817
PM7_Electronic_Energy_ev	-27538.76299
PM7_Dipole_Debye	2.04523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.121
PM7_LUMO_Energy_ev	0.961
PM7_COSMO_Area_square_ang	352.4
PM7_COSMO_Volue_cubic_ang	450.6
PM7_Electron_Affinity_ev	-0.961
PM7_Ionization_Energy_ev	9.121
PM7_Energy_Gap_ev	10.082
PM7_Global_Hardness_ev	5.041
PM7_Global_Softness_ev	0.19837333862328904
PM7_Chemical_Potential_ev	-4.08
PM7_Electronigativity_ev	4.08
PM7_Back_Donation_Energy_ev	-1.26025
PM7_Electrophilicity_ev	1.6511009720293592
OPENEYE_Name	(2~{Z},6~{Z},10~{Z})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol
SMILES	C(=C(C)C)CCC(=CCCC(=CCCC(=CCO)C)C)C
Canonical_SMILES	OC/C=C(CC/C=C(CC/C=C(CCC=C(C)C)/C)/C)/C
InChI	1/C20H34O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15,21H,6-8,10,12,14,16H2,1-5H3
InChI_3D	1S/C20H34O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15,21H,6-8,10,12,14,16H2,1-5H3/b18-11-,19-13-,20-15-
AuxInfo	1/0/N:9,10,11,12,13,14,15,16,1,18,2,19,3,20,4,17,5,6,7,8,21/E:(1,2)/rA:55nCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;w2;w3;w4;s5;s5;s6;s7;s8;s1;s2;s3;s4;s6s14;s7s15;s8s16;s17;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:;-1,3.4641,0;-2,6.9282,0;1.5,6.0622,0;-.5,-.866,0;-1.5,2.5981,0;-2.5,6.0622,0;1,6.9282,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-3.5,6.0622,0;1.5,7.7942,0;-.5,.866,0;-1.5,4.3301,0;-1,6.9282,0;1,5.1962,0;-1,1.7321,0;-2,5.1962,0;0,6.9282,0;.5,4.3301,0;.5,0,0;-.5,3.4641,0;-2.25,7.3612,0;2,6.0622,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-3.5,6.5622,0;-3.5,5.5622,0;-4,6.0622,0;1.933,7.5442,0;1.067,8.0442,0;1.75,8.2272,0;-.067,1.116,0;-.933,.616,0;-1.067,4.5801,0;-1.933,4.0801,0;-1,6.4282,0;-1,7.4282,0;.567,5.4462,0;1.433,4.9462,0;-1.433,1.4821,0;-.567,1.9821,0;-2.433,4.9462,0;-1.567,5.4462,0;0,7.4282,0;0,6.4282,0;0,4.3301,0;
Duplicates	ChEBI18822;ChEBI24229;ChEBI46762
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18822.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18822.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018750-0000018999/ChEBI18822.sdf