CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187520 (101936)

Formula C₁₈H₃₈O

MW 270.5

InChIKey SVMAWHNAUKMUBF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 56

Rotat_Bonds 14

Unbranched_Chain 9

Chiral_Centers 3

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 7.3

logP 5.9504

PSA 20.23

MR 89.8018

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.03356

PM7_Total_Energy_ev -3021.48232

PM7_Electronic_Energy_ev -23148.5409

PM7_Dipole_Debye 1.86308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.427

PM7_LUMO_Energy_ev 2.957

PM7_COSMO_Area_square_ang 389.19

PM7_COSMO_Volue_cubic_ang 419.9

PM7_Electron_Affinity_ev -2.957

PM7_Ionization_Energy_ev 10.427

PM7_Energy_Gap_ev 13.384

PM7_Global_Hardness_ev 6.692

PM7_Global_Softness_ev 0.14943215780035865

PM7_Chemical_Potential_ev -3.735

PM7_Electronigativity_ev 3.735

PM7_Back_Donation_Energy_ev -1.673

PM7_Electrophilicity_ev 1.0423061117752541

OPENEYE_Name (2~{S},3~{S},7~{S})-3,7-dimethylhexadecan-2-ol

SMILES CCCCCCCCCC(C)CCCC(C)C(C)O

Canonical_SMILES CCCCCCCCC[C@@H](CCC[C@@H]([C@@H](O)C)C)C

InChI 1/C18H38O/c1-5-6-7-8-9-10-11-13-16(2)14-12-15-17(3)18(4)19/h16-19H,5-15H2,1-4H3

InChI_3D 1S/C18H38O/c1-5-6-7-8-9-10-11-13-16(2)14-12-15-17(3)18(4)19/h16-19H,5-15H2,1-4H3/t16-,17-,18-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19/rA:57cCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s9;s10;;s11;s12;s12;s2s13s14;s3s15;s4s17;s18;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;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;s17;s18;s19;/rC:;6,2,0;10,2,0;12,3,0;0,1,0;0,2,0;0,3,0;1,3,0;2,3,0;3,3,0;4,3,0;8,3,0;5,3,0;7,3,0;9,3,0;6,3,0;10,3,0;11,3,0;11,4,0;.5,0,0;0,-.5,0;-.5,0,0;6.5,2,0;5.5,2,0;6,1.5,0;10.5,2,0;9.5,2,0;10,1.5,0;12,2.5,0;12,3.5,0;12.5,3,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;0,3.5,0;-.5,3,0;1,2.5,0;1,3.5,0;2,2.5,0;2,3.5,0;3,2.5,0;3,3.5,0;4,3.5,0;4,2.5,0;8,3.5,0;8,2.5,0;5,3.5,0;5,2.5,0;7,2.5,0;7,3.5,0;9,3.5,0;9,2.5,0;6,3.5,0;10,3.5,0;11,2.5,0;11.433,4.25,0;

Duplicates ChEBI187520

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187520.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187520.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187520.sdf

Formula	C₁₈H₃₈O
MW	270.5
InChIKey	SVMAWHNAUKMUBF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	56
Rotat_Bonds	14
Unbranched_Chain	9
Chiral_Centers	3
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	7.3
logP	5.9504
PSA	20.23
MR	89.8018
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.03356
PM7_Total_Energy_ev	-3021.48232
PM7_Electronic_Energy_ev	-23148.5409
PM7_Dipole_Debye	1.86308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.427
PM7_LUMO_Energy_ev	2.957
PM7_COSMO_Area_square_ang	389.19
PM7_COSMO_Volue_cubic_ang	419.9
PM7_Electron_Affinity_ev	-2.957
PM7_Ionization_Energy_ev	10.427
PM7_Energy_Gap_ev	13.384
PM7_Global_Hardness_ev	6.692
PM7_Global_Softness_ev	0.14943215780035865
PM7_Chemical_Potential_ev	-3.735
PM7_Electronigativity_ev	3.735
PM7_Back_Donation_Energy_ev	-1.673
PM7_Electrophilicity_ev	1.0423061117752541
OPENEYE_Name	(2~{S},3~{S},7~{S})-3,7-dimethylhexadecan-2-ol
SMILES	CCCCCCCCCC(C)CCCC(C)C(C)O
Canonical_SMILES	CCCCCCCCC[C@@H](CCC[C@@H]([C@@H](O)C)C)C
InChI	1/C18H38O/c1-5-6-7-8-9-10-11-13-16(2)14-12-15-17(3)18(4)19/h16-19H,5-15H2,1-4H3
InChI_3D	1S/C18H38O/c1-5-6-7-8-9-10-11-13-16(2)14-12-15-17(3)18(4)19/h16-19H,5-15H2,1-4H3/t16-,17-,18-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19/rA:57cCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s8;s9;s10;;s11;s12;s12;s2s13s14;s3s15;s4s17;s18;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;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;s17;s18;s19;/rC:;6,2,0;10,2,0;12,3,0;0,1,0;0,2,0;0,3,0;1,3,0;2,3,0;3,3,0;4,3,0;8,3,0;5,3,0;7,3,0;9,3,0;6,3,0;10,3,0;11,3,0;11,4,0;.5,0,0;0,-.5,0;-.5,0,0;6.5,2,0;5.5,2,0;6,1.5,0;10.5,2,0;9.5,2,0;10,1.5,0;12,2.5,0;12,3.5,0;12.5,3,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;0,3.5,0;-.5,3,0;1,2.5,0;1,3.5,0;2,2.5,0;2,3.5,0;3,2.5,0;3,3.5,0;4,3.5,0;4,2.5,0;8,3.5,0;8,2.5,0;5,3.5,0;5,2.5,0;7,2.5,0;7,3.5,0;9,3.5,0;9,2.5,0;6,3.5,0;10,3.5,0;11,2.5,0;11.433,4.25,0;
Duplicates	ChEBI187520
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187520.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187520.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187520.sdf