CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179412 (95411)

Formula C₂₁H₄₂O

MW 310.56

InChIKey PJHDGXKZPWJTBM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 64

Rotat_Bonds 16

Unbranched_Chain 12

Chiral_Centers 2

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 8.84

logP 7.2812

PSA 12.53

MR 102.032

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.9544

PM7_Total_Energy_ev -3443.01176

PM7_Electronic_Energy_ev -26897.28256

PM7_Dipole_Debye 2.0755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.196

PM7_LUMO_Energy_ev 2.282

PM7_COSMO_Area_square_ang 449.51

PM7_COSMO_Volue_cubic_ang 475.39

PM7_Electron_Affinity_ev -2.282

PM7_Ionization_Energy_ev 10.196

PM7_Energy_Gap_ev 12.478

PM7_Global_Hardness_ev 6.239

PM7_Global_Softness_ev 0.16028209648982208

PM7_Chemical_Potential_ev -3.957

PM7_Electronigativity_ev 3.957

PM7_Back_Donation_Energy_ev -1.55975

PM7_Electrophilicity_ev 1.254836432120532

OPENEYE_Name (2~{S},3~{R})-2-dodecyl-3-(5-methylhexyl)oxirane

SMILES C1(C(O1)CCCCC(C)C)CCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCC[C@@H]1O[C@@H]1CCCCC(C)C

InChI 1/C21H42O/c1-4-5-6-7-8-9-10-11-12-13-17-20-21(22-20)18-15-14-16-19(2)3/h19-21H,4-18H2,1-3H3

InChI_3D 1S/C21H42O/c1-4-5-6-7-8-9-10-11-12-13-17-20-21(22-20)18-15-14-16-19(2)3/h19-21H,4-18H2,1-3H3/t20-,21+/m0/s1

AuxInfo 1/0/N:3,4,5,8,11,14,16,18,19,17,15,12,9,13,10,20,6,7,21,1,2,22/E:(2,3)/rA:64cCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s1;s2;s3;s6;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17s18;s13;s4s5s20;s1s2;s1;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;s17;s18;s18;s19;s19;s20;s20;s21;/rC:;1,0,0;-2.2095,-12.5571,0;6.041,.7668,0;6.6396,2.048,0;-.3033,-1.7235,0;1.9399,.3413,0;-2.0362,-11.5722,0;-.4766,-2.7084,0;2.8799,.6827,0;-1.8629,-10.5874,0;-.6498,-3.6933,0;3.8198,1.024,0;-1.6896,-9.6025,0;-.8231,-4.6781,0;-1.5163,-8.6176,0;-.9964,-5.663,0;-1.343,-7.6327,0;-1.1697,-6.6479,0;4.7598,1.3654,0;5.6997,1.7067,0;.5,.8682,0;-.47,.1707,0;1.0866,-.4924,0;-1.717,-12.6437,0;-2.7019,-12.4705,0;-2.2961,-13.0495,0;5.5711,.5961,0;6.511,.9374,0;6.2117,.2968,0;6.8103,1.5781,0;6.469,2.518,0;7.1096,2.2187,0;.1892,-1.8102,0;-.7957,-1.6369,0;2.1106,-.1286,0;1.7693,.8113,0;-2.5286,-11.4856,0;-1.5437,-11.6589,0;.0159,-2.795,0;-.969,-2.6217,0;3.0505,.2127,0;2.7092,1.1527,0;-2.3553,-10.5007,0;-1.3705,-10.674,0;-.1574,-3.7799,0;-1.1423,-3.6066,0;3.9905,.5541,0;3.6491,1.494,0;-2.182,-9.5158,0;-1.1972,-9.6891,0;-.3307,-4.7648,0;-1.3156,-4.5915,0;-2.0087,-8.531,0;-1.0239,-8.7043,0;-.504,-5.7497,0;-1.4889,-5.5764,0;-1.8354,-7.5461,0;-.8506,-7.7194,0;-.6773,-6.7345,0;-1.6622,-6.5612,0;4.9304,.8954,0;4.5891,1.8353,0;5.529,2.1767,0;

Duplicates ChEBI179412;ChEBI179413

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179412.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179412.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179412.sdf

Formula	C₂₁H₄₂O
MW	310.56
InChIKey	PJHDGXKZPWJTBM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	64
Rotat_Bonds	16
Unbranched_Chain	12
Chiral_Centers	2
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	8.84
logP	7.2812
PSA	12.53
MR	102.032
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.9544
PM7_Total_Energy_ev	-3443.01176
PM7_Electronic_Energy_ev	-26897.28256
PM7_Dipole_Debye	2.0755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.196
PM7_LUMO_Energy_ev	2.282
PM7_COSMO_Area_square_ang	449.51
PM7_COSMO_Volue_cubic_ang	475.39
PM7_Electron_Affinity_ev	-2.282
PM7_Ionization_Energy_ev	10.196
PM7_Energy_Gap_ev	12.478
PM7_Global_Hardness_ev	6.239
PM7_Global_Softness_ev	0.16028209648982208
PM7_Chemical_Potential_ev	-3.957
PM7_Electronigativity_ev	3.957
PM7_Back_Donation_Energy_ev	-1.55975
PM7_Electrophilicity_ev	1.254836432120532
OPENEYE_Name	(2~{S},3~{R})-2-dodecyl-3-(5-methylhexyl)oxirane
SMILES	C1(C(O1)CCCCC(C)C)CCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC[C@@H]1O[C@@H]1CCCCC(C)C
InChI	1/C21H42O/c1-4-5-6-7-8-9-10-11-12-13-17-20-21(22-20)18-15-14-16-19(2)3/h19-21H,4-18H2,1-3H3
InChI_3D	1S/C21H42O/c1-4-5-6-7-8-9-10-11-12-13-17-20-21(22-20)18-15-14-16-19(2)3/h19-21H,4-18H2,1-3H3/t20-,21+/m0/s1
AuxInfo	1/0/N:3,4,5,8,11,14,16,18,19,17,15,12,9,13,10,20,6,7,21,1,2,22/E:(2,3)/rA:64cCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s1;s2;s3;s6;s7;s8;s9;s10;s11;s12;s14;s15;s16;s17s18;s13;s4s5s20;s1s2;s1;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;s17;s18;s18;s19;s19;s20;s20;s21;/rC:;1,0,0;-2.2095,-12.5571,0;6.041,.7668,0;6.6396,2.048,0;-.3033,-1.7235,0;1.9399,.3413,0;-2.0362,-11.5722,0;-.4766,-2.7084,0;2.8799,.6827,0;-1.8629,-10.5874,0;-.6498,-3.6933,0;3.8198,1.024,0;-1.6896,-9.6025,0;-.8231,-4.6781,0;-1.5163,-8.6176,0;-.9964,-5.663,0;-1.343,-7.6327,0;-1.1697,-6.6479,0;4.7598,1.3654,0;5.6997,1.7067,0;.5,.8682,0;-.47,.1707,0;1.0866,-.4924,0;-1.717,-12.6437,0;-2.7019,-12.4705,0;-2.2961,-13.0495,0;5.5711,.5961,0;6.511,.9374,0;6.2117,.2968,0;6.8103,1.5781,0;6.469,2.518,0;7.1096,2.2187,0;.1892,-1.8102,0;-.7957,-1.6369,0;2.1106,-.1286,0;1.7693,.8113,0;-2.5286,-11.4856,0;-1.5437,-11.6589,0;.0159,-2.795,0;-.969,-2.6217,0;3.0505,.2127,0;2.7092,1.1527,0;-2.3553,-10.5007,0;-1.3705,-10.674,0;-.1574,-3.7799,0;-1.1423,-3.6066,0;3.9905,.5541,0;3.6491,1.494,0;-2.182,-9.5158,0;-1.1972,-9.6891,0;-.3307,-4.7648,0;-1.3156,-4.5915,0;-2.0087,-8.531,0;-1.0239,-8.7043,0;-.504,-5.7497,0;-1.4889,-5.5764,0;-1.8354,-7.5461,0;-.8506,-7.7194,0;-.6773,-6.7345,0;-1.6622,-6.5612,0;4.9304,.8954,0;4.5891,1.8353,0;5.529,2.1767,0;
Duplicates	ChEBI179412;ChEBI179413
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179412.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179412.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179412.sdf