CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189316 (103563)

Formula C₁₆H₃₀O₃

MW 270.41

InChIKey OEXPVULGTKWKEH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 49

Rotat_Bonds 10

Unbranched_Chain 9

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.65

logP 3.8313

PSA 46.53

MR 79.3968

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.94069

PM7_Total_Energy_ev -3257.7107

PM7_Electronic_Energy_ev -23758.7262

PM7_Dipole_Debye 4.8338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.082

PM7_LUMO_Energy_ev 1.086

PM7_COSMO_Area_square_ang 344.78

PM7_COSMO_Volue_cubic_ang 374.96

PM7_Electron_Affinity_ev -1.086

PM7_Ionization_Energy_ev 10.082

PM7_Energy_Gap_ev 11.168

PM7_Global_Hardness_ev 5.584

PM7_Global_Softness_ev 0.17908309455587393

PM7_Chemical_Potential_ev -4.498

PM7_Electronigativity_ev 4.498

PM7_Back_Donation_Energy_ev -1.396

PM7_Electrophilicity_ev 1.8116049426934098

OPENEYE_Name (3~{R},6~{S})-6-(hydroxymethyl)-3-methyl-6-nonyl-tetrahydropyran-2-one

SMILES C1(=O)C(CCC(O1)(CCCCCCCCC)CO)C

Canonical_SMILES CCCCCCCCC[C@@]1(CO)CC[C@H](C(=O)O1)C

InChI 1/C16H30O3/c1-3-4-5-6-7-8-9-11-16(13-17)12-10-14(2)15(18)19-16/h14,17H,3-13H2,1-2H3

InChI_3D 1S/C16H30O3/c1-3-4-5-6-7-8-9-11-16(13-17)12-10-14(2)15(18)19-16/h14,17H,3-13H2,1-2H3/t14-,16+/m1/s1

AuxInfo 1/0/N:7,6,10,12,14,16,15,13,11,2,8,3,9,4,1,5,19,17,18/rA:49cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s4;;s5;s5;s7;s8;s10;s11;s12;s13;s14s15;d1;s1s5;s9;s2;s2;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;/rC:-.8675,1.5027,0;;.8675,.4975,0;-.8675,.4975,0;.8675,1.5027,0;-2.5912,.7997,0;3.9789,9.9478,0;1.2132,2.441,0;2.5903,1.1954,0;3.6332,9.0094,0;1.5589,3.3794,0;3.2875,8.0711,0;1.9046,4.3177,0;2.9418,7.1327,0;2.2504,5.2561,0;2.5961,6.1944,0;-1.735,2.0001,0;0,2.0104,0;3.5748,1.0198,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;-1.0376,.0273,0;-2.6776,.3072,0;-2.5049,1.2922,0;-3.0837,.8861,0;4.4481,9.7749,0;3.5098,10.1206,0;4.1518,10.4169,0;.744,2.6139,0;1.6824,2.2682,0;2.6781,1.6877,0;2.5025,.7032,0;3.164,9.1823,0;4.1024,8.8366,0;1.0898,3.5522,0;2.0281,3.2065,0;2.8183,8.2439,0;3.7567,7.8982,0;2.3738,4.1449,0;1.4355,4.4906,0;2.4726,7.3056,0;3.411,6.9599,0;2.7195,5.0832,0;1.7812,5.4289,0;2.1269,6.3673,0;3.0652,6.0215,0;3.8969,1.4022,0;

Duplicates ChEBI189316

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189316.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189316.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189316.sdf

Formula	C₁₆H₃₀O₃
MW	270.41
InChIKey	OEXPVULGTKWKEH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	49
Rotat_Bonds	10
Unbranched_Chain	9
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.65
logP	3.8313
PSA	46.53
MR	79.3968
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.94069
PM7_Total_Energy_ev	-3257.7107
PM7_Electronic_Energy_ev	-23758.7262
PM7_Dipole_Debye	4.8338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.082
PM7_LUMO_Energy_ev	1.086
PM7_COSMO_Area_square_ang	344.78
PM7_COSMO_Volue_cubic_ang	374.96
PM7_Electron_Affinity_ev	-1.086
PM7_Ionization_Energy_ev	10.082
PM7_Energy_Gap_ev	11.168
PM7_Global_Hardness_ev	5.584
PM7_Global_Softness_ev	0.17908309455587393
PM7_Chemical_Potential_ev	-4.498
PM7_Electronigativity_ev	4.498
PM7_Back_Donation_Energy_ev	-1.396
PM7_Electrophilicity_ev	1.8116049426934098
OPENEYE_Name	(3~{R},6~{S})-6-(hydroxymethyl)-3-methyl-6-nonyl-tetrahydropyran-2-one
SMILES	C1(=O)C(CCC(O1)(CCCCCCCCC)CO)C
Canonical_SMILES	CCCCCCCCC[C@@]1(CO)CC[C@H](C(=O)O1)C
InChI	1/C16H30O3/c1-3-4-5-6-7-8-9-11-16(13-17)12-10-14(2)15(18)19-16/h14,17H,3-13H2,1-2H3
InChI_3D	1S/C16H30O3/c1-3-4-5-6-7-8-9-11-16(13-17)12-10-14(2)15(18)19-16/h14,17H,3-13H2,1-2H3/t14-,16+/m1/s1
AuxInfo	1/0/N:7,6,10,12,14,16,15,13,11,2,8,3,9,4,1,5,19,17,18/rA:49cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s4;;s5;s5;s7;s8;s10;s11;s12;s13;s14s15;d1;s1s5;s9;s2;s2;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;/rC:-.8675,1.5027,0;;.8675,.4975,0;-.8675,.4975,0;.8675,1.5027,0;-2.5912,.7997,0;3.9789,9.9478,0;1.2132,2.441,0;2.5903,1.1954,0;3.6332,9.0094,0;1.5589,3.3794,0;3.2875,8.0711,0;1.9046,4.3177,0;2.9418,7.1327,0;2.2504,5.2561,0;2.5961,6.1944,0;-1.735,2.0001,0;0,2.0104,0;3.5748,1.0198,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;-1.0376,.0273,0;-2.6776,.3072,0;-2.5049,1.2922,0;-3.0837,.8861,0;4.4481,9.7749,0;3.5098,10.1206,0;4.1518,10.4169,0;.744,2.6139,0;1.6824,2.2682,0;2.6781,1.6877,0;2.5025,.7032,0;3.164,9.1823,0;4.1024,8.8366,0;1.0898,3.5522,0;2.0281,3.2065,0;2.8183,8.2439,0;3.7567,7.8982,0;2.3738,4.1449,0;1.4355,4.4906,0;2.4726,7.3056,0;3.411,6.9599,0;2.7195,5.0832,0;1.7812,5.4289,0;2.1269,6.3673,0;3.0652,6.0215,0;3.8969,1.4022,0;
Duplicates	ChEBI189316
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189316.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189316.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189316.sdf