CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01637 (1877)

Formula C₂₀H₄₂O

MW 298.55

InChIKey AJAKLDUGVSKVDG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 62

Rotat_Bonds 15

Unbranched_Chain 3

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 7.77

logP 6.444

PSA 20.23

MR 99.4158

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.8461

PM7_Total_Energy_ev -3321.19434

PM7_Electronic_Energy_ev -29521.73299

PM7_Dipole_Debye 1.71985

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.471

PM7_LUMO_Energy_ev 2.892

PM7_COSMO_Area_square_ang 383.9

PM7_COSMO_Volue_cubic_ang 473.28

PM7_Electron_Affinity_ev -2.892

PM7_Ionization_Energy_ev 10.471

PM7_Energy_Gap_ev 13.363

PM7_Global_Hardness_ev 6.6815

PM7_Global_Softness_ev 0.14966699094514704

PM7_Chemical_Potential_ev -3.7895

PM7_Electronigativity_ev 3.7895

PM7_Back_Donation_Energy_ev -1.670375

PM7_Electrophilicity_ev 1.0746322120781262

OPENEYE_Name (3~{S},7~{S},11~{S})-3,7,11,15-tetramethylhexadecan-1-ol

SMILES CC(C)CCCC(C)CCCC(C)CCCC(C)CCO

Canonical_SMILES OCC[C@H](CCC[C@H](CCC[C@H](CCCC(C)C)C)C)C

InChI 1/C20H42O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h17-21H,6-16H2,1-5H3

InChI_3D 1S/C20H42O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h17-21H,6-16H2,1-5H3/t18-,19-,20-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21/E:(1,2)/rA:63cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s7;s7;s8;s8;;s15;s1s2s9;s3s10s11;s4s12s13;s5s14s15;s16;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;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;s18;s19;s20;s21;/rC:;-1,1,0;4,2,0;8,2,0;12,2,0;2,1,0;6,1,0;10,1,0;1,1,0;3,1,0;5,1,0;7,1,0;9,1,0;11,1,0;13,1,0;14,1,0;0,1,0;4,1,0;8,1,0;12,1,0;15,1,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;3.5,2,0;4,2.5,0;4.5,2,0;8.5,2,0;7.5,2,0;8,2.5,0;12.5,2,0;11.5,2,0;12,2.5,0;2,1.5,0;2,.5,0;6,.5,0;6,1.5,0;10,1.5,0;10,.5,0;1,.5,0;1,1.5,0;3,.5,0;3,1.5,0;5,1.5,0;5,.5,0;7,.5,0;7,1.5,0;9,1.5,0;9,.5,0;11,.5,0;11,1.5,0;13,1.5,0;13,.5,0;14,.5,0;14,1.5,0;0,1.5,0;4,.5,0;8,.5,0;12,.5,0;15.25,.567,0;

Duplicates DB01637

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01637.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01637.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01637.sdf

Formula	C₂₀H₄₂O
MW	298.55
InChIKey	AJAKLDUGVSKVDG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	62
Rotat_Bonds	15
Unbranched_Chain	3
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	7.77
logP	6.444
PSA	20.23
MR	99.4158
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.8461
PM7_Total_Energy_ev	-3321.19434
PM7_Electronic_Energy_ev	-29521.73299
PM7_Dipole_Debye	1.71985
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.471
PM7_LUMO_Energy_ev	2.892
PM7_COSMO_Area_square_ang	383.9
PM7_COSMO_Volue_cubic_ang	473.28
PM7_Electron_Affinity_ev	-2.892
PM7_Ionization_Energy_ev	10.471
PM7_Energy_Gap_ev	13.363
PM7_Global_Hardness_ev	6.6815
PM7_Global_Softness_ev	0.14966699094514704
PM7_Chemical_Potential_ev	-3.7895
PM7_Electronigativity_ev	3.7895
PM7_Back_Donation_Energy_ev	-1.670375
PM7_Electrophilicity_ev	1.0746322120781262
OPENEYE_Name	(3~{S},7~{S},11~{S})-3,7,11,15-tetramethylhexadecan-1-ol
SMILES	CC(C)CCCC(C)CCCC(C)CCCC(C)CCO
Canonical_SMILES	OCC[C@H](CCC[C@H](CCC[C@H](CCCC(C)C)C)C)C
InChI	1/C20H42O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h17-21H,6-16H2,1-5H3
InChI_3D	1S/C20H42O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h17-21H,6-16H2,1-5H3/t18-,19-,20-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21/E:(1,2)/rA:63cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s7;s7;s8;s8;;s15;s1s2s9;s3s10s11;s4s12s13;s5s14s15;s16;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;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;s18;s19;s20;s21;/rC:;-1,1,0;4,2,0;8,2,0;12,2,0;2,1,0;6,1,0;10,1,0;1,1,0;3,1,0;5,1,0;7,1,0;9,1,0;11,1,0;13,1,0;14,1,0;0,1,0;4,1,0;8,1,0;12,1,0;15,1,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;3.5,2,0;4,2.5,0;4.5,2,0;8.5,2,0;7.5,2,0;8,2.5,0;12.5,2,0;11.5,2,0;12,2.5,0;2,1.5,0;2,.5,0;6,.5,0;6,1.5,0;10,1.5,0;10,.5,0;1,.5,0;1,1.5,0;3,.5,0;3,1.5,0;5,1.5,0;5,.5,0;7,.5,0;7,1.5,0;9,1.5,0;9,.5,0;11,.5,0;11,1.5,0;13,1.5,0;13,.5,0;14,.5,0;14,1.5,0;0,1.5,0;4,.5,0;8,.5,0;12,.5,0;15.25,.567,0;
Duplicates	DB01637
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01637.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01637.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01637.sdf