CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192147_s0 (105808)

Formula C₂₆H₅₄O

MW 382.71

InChIKey ARDDYMQZJBTFEB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 80

Rotat_Bonds 23

Unbranched_Chain 20

Chiral_Centers 1

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 11.63

logP 9.3594

PSA 20.23

MR 128.296

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.9074

PM7_Total_Energy_ev -4221.36488

PM7_Electronic_Energy_ev -35129.41234

PM7_Dipole_Debye 1.80483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.339

PM7_LUMO_Energy_ev 3.102

PM7_COSMO_Area_square_ang 556.66

PM7_COSMO_Volue_cubic_ang 594.72

PM7_Electron_Affinity_ev -3.102

PM7_Ionization_Energy_ev 10.339

PM7_Energy_Gap_ev 13.441

PM7_Global_Hardness_ev 6.7205

PM7_Global_Softness_ev 0.14879845249609405

PM7_Chemical_Potential_ev -3.6185

PM7_Electronigativity_ev 3.6185

PM7_Back_Donation_Energy_ev -1.680125

PM7_Electrophilicity_ev 0.9741494122461126

OPENEYE_Name (5~{R})-5-methylpentacosan-5-ol

SMILES CCCCCCCCCCCCCCCCCCCCC(C)(CCCC)O

Canonical_SMILES CCCCCCCCCCCCCCCCCCCC[C@@](CCCC)(O)C

InChI 1/C26H54O/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-26(3,27)24-7-5-2/h27H,4-25H2,1-3H3

InChI_3D 1S/C26H54O/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-26(3,27)24-7-5-2/h27H,4-25H2,1-3H3/t26-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s7;s23;s3s24s25;s26;s1;s1;s1;s2;s2;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;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;/rC:;-20,4,0;-16,3,0;0,1,0;-19,4,0;0,2,0;-18,4,0;0,3,0;0,4,0;-1,4,0;-2,4,0;-3,4,0;-4,4,0;-5,4,0;-6,4,0;-7,4,0;-8,4,0;-9,4,0;-10,4,0;-11,4,0;-12,4,0;-13,4,0;-14,4,0;-17,4,0;-15,4,0;-16,4,0;-16,5,0;.5,0,0;0,-.5,0;-.5,0,0;-20,3.5,0;-20,4.5,0;-20.5,4,0;-15.5,3,0;-16.5,3,0;-16,2.5,0;-.5,1,0;.5,1,0;-19,4.5,0;-19,3.5,0;-.5,2,0;.5,2,0;-18,4.5,0;-18,3.5,0;-.5,3,0;.5,3,0;0,4.5,0;.5,4,0;-1,3.5,0;-1,4.5,0;-2,3.5,0;-2,4.5,0;-3,3.5,0;-3,4.5,0;-4,3.5,0;-4,4.5,0;-5,3.5,0;-5,4.5,0;-6,4.5,0;-6,3.5,0;-7,4.5,0;-7,3.5,0;-8,4.5,0;-8,3.5,0;-9,4.5,0;-9,3.5,0;-10,4.5,0;-10,3.5,0;-11,4.5,0;-11,3.5,0;-12,4.5,0;-12,3.5,0;-13,4.5,0;-13,3.5,0;-14,4.5,0;-14,3.5,0;-17,4.5,0;-17,3.5,0;-15,4.5,0;-15,3.5,0;-16.433,5.25,0;

Duplicates ChEBI192147_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192147_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192147_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192147_s0.sdf

Formula	C₂₆H₅₄O
MW	382.71
InChIKey	ARDDYMQZJBTFEB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	80
Rotat_Bonds	23
Unbranched_Chain	20
Chiral_Centers	1
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	11.63
logP	9.3594
PSA	20.23
MR	128.296
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.9074
PM7_Total_Energy_ev	-4221.36488
PM7_Electronic_Energy_ev	-35129.41234
PM7_Dipole_Debye	1.80483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.339
PM7_LUMO_Energy_ev	3.102
PM7_COSMO_Area_square_ang	556.66
PM7_COSMO_Volue_cubic_ang	594.72
PM7_Electron_Affinity_ev	-3.102
PM7_Ionization_Energy_ev	10.339
PM7_Energy_Gap_ev	13.441
PM7_Global_Hardness_ev	6.7205
PM7_Global_Softness_ev	0.14879845249609405
PM7_Chemical_Potential_ev	-3.6185
PM7_Electronigativity_ev	3.6185
PM7_Back_Donation_Energy_ev	-1.680125
PM7_Electrophilicity_ev	0.9741494122461126
OPENEYE_Name	(5~{R})-5-methylpentacosan-5-ol
SMILES	CCCCCCCCCCCCCCCCCCCCC(C)(CCCC)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCC[C@@](CCCC)(O)C
InChI	1/C26H54O/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-26(3,27)24-7-5-2/h27H,4-25H2,1-3H3
InChI_3D	1S/C26H54O/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-26(3,27)24-7-5-2/h27H,4-25H2,1-3H3/t26-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s7;s23;s3s24s25;s26;s1;s1;s1;s2;s2;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;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;/rC:;-20,4,0;-16,3,0;0,1,0;-19,4,0;0,2,0;-18,4,0;0,3,0;0,4,0;-1,4,0;-2,4,0;-3,4,0;-4,4,0;-5,4,0;-6,4,0;-7,4,0;-8,4,0;-9,4,0;-10,4,0;-11,4,0;-12,4,0;-13,4,0;-14,4,0;-17,4,0;-15,4,0;-16,4,0;-16,5,0;.5,0,0;0,-.5,0;-.5,0,0;-20,3.5,0;-20,4.5,0;-20.5,4,0;-15.5,3,0;-16.5,3,0;-16,2.5,0;-.5,1,0;.5,1,0;-19,4.5,0;-19,3.5,0;-.5,2,0;.5,2,0;-18,4.5,0;-18,3.5,0;-.5,3,0;.5,3,0;0,4.5,0;.5,4,0;-1,3.5,0;-1,4.5,0;-2,3.5,0;-2,4.5,0;-3,3.5,0;-3,4.5,0;-4,3.5,0;-4,4.5,0;-5,3.5,0;-5,4.5,0;-6,4.5,0;-6,3.5,0;-7,4.5,0;-7,3.5,0;-8,4.5,0;-8,3.5,0;-9,4.5,0;-9,3.5,0;-10,4.5,0;-10,3.5,0;-11,4.5,0;-11,3.5,0;-12,4.5,0;-12,3.5,0;-13,4.5,0;-13,3.5,0;-14,4.5,0;-14,3.5,0;-17,4.5,0;-17,3.5,0;-15,4.5,0;-15,3.5,0;-16.433,5.25,0;
Duplicates	ChEBI192147_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192147_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192147_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192147_s0.sdf