CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3357_s0 (1199)

Formula C₂₁H₃₀O₂

MW 314.47

InChIKey UVOLYTDXHDXWJU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.44

logP 6.0356

PSA 29.46

MR 100.341

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.10495

PM7_Total_Energy_ev -3575.72452

PM7_Electronic_Energy_ev -28682.90494

PM7_Dipole_Debye 0.66877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.604

PM7_LUMO_Energy_ev -0.082

PM7_COSMO_Area_square_ang 388.54

PM7_COSMO_Volue_cubic_ang 432.94

PM7_Electron_Affinity_ev 0.082

PM7_Ionization_Energy_ev 8.604

PM7_Energy_Gap_ev 8.522

PM7_Global_Hardness_ev 4.261

PM7_Global_Softness_ev 0.2346866932644919

PM7_Chemical_Potential_ev -4.343

PM7_Electronigativity_ev 4.343

PM7_Back_Donation_Energy_ev -1.06525

PM7_Electrophilicity_ev 2.2132890166627552

OPENEYE_Name (2~{S})-2-methyl-2-(4-methylpent-3-enyl)-7-pentyl-chromen-5-ol

SMILES c1c(cc(c2c1OC(C=C2)(C)CCC=C(C)C)O)CCCCC

Canonical_SMILES CCCCCc1cc2O[C@@](C)(CCC=C(C)C)C=Cc2c(c1)O

InChI 1/C21H30O2/c1-5-6-7-10-17-14-19(22)18-11-13-21(4,23-20(18)15-17)12-8-9-16(2)3/h9,11,13-15,22H,5-8,10,12H2,1-4H3

InChI_3D 1S/C21H30O2/c1-5-6-7-10-17-14-19(22)18-11-13-21(4,23-20(18)15-17)12-8-9-16(2)3/h9,11,13-15,22H,5-8,10,12H2,1-4H3/t21-/m0/s1

AuxInfo 1/0/N:15,12,13,14,19,21,20,17,9,16,7,18,8,2,1,10,4,3,6,5,11,23,22/E:(2,3)/rA:53cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;d7;;d9;s8;s10;s10;s11;;s4;s9;s11s17;s15;s16;s19s20;s5s11;s6;s1;s2;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:.868,1.5138,0;;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;6.4308,.4766,0;7.0751,1.2414,0;3.4774,1.0034,0;6.7349,2.1817,0;8.0596,1.0657,0;4.0803,2.6463,0;-4.3376,3.4927,0;-.8675,1.5031,0;5.4463,.6522,0;4.4619,.8278,0;-3.4701,2.9953,0;-1.735,2.0005,0;-2.6026,2.4979,0;2.6052,1.5109,0;.8675,-1.4978,0;.8678,2.0138,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;6.6009,.0064,0;6.2648,2.0116,0;7.2051,2.3518,0;6.5649,2.6519,0;8.1474,1.558,0;7.9717,.5735,0;8.5518,.9779,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;-4.5863,3.059,0;-4.0889,3.9265,0;-4.7714,3.7414,0;-1.1162,1.0693,0;-.6188,1.9369,0;5.3585,.16,0;5.5341,1.1444,0;4.5497,1.32,0;4.3741,.3356,0;-3.2214,3.4291,0;-3.7188,2.5616,0;-1.9837,1.5667,0;-1.4863,2.4343,0;-2.3539,2.9317,0;-2.8513,2.0641,0;1.3004,-1.748,0;

Duplicates ChEBI3357_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3357_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3357_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3357_s0.sdf

Formula	C₂₁H₃₀O₂
MW	314.47
InChIKey	UVOLYTDXHDXWJU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.44
logP	6.0356
PSA	29.46
MR	100.341
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.10495
PM7_Total_Energy_ev	-3575.72452
PM7_Electronic_Energy_ev	-28682.90494
PM7_Dipole_Debye	0.66877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.604
PM7_LUMO_Energy_ev	-0.082
PM7_COSMO_Area_square_ang	388.54
PM7_COSMO_Volue_cubic_ang	432.94
PM7_Electron_Affinity_ev	0.082
PM7_Ionization_Energy_ev	8.604
PM7_Energy_Gap_ev	8.522
PM7_Global_Hardness_ev	4.261
PM7_Global_Softness_ev	0.2346866932644919
PM7_Chemical_Potential_ev	-4.343
PM7_Electronigativity_ev	4.343
PM7_Back_Donation_Energy_ev	-1.06525
PM7_Electrophilicity_ev	2.2132890166627552
OPENEYE_Name	(2~{S})-2-methyl-2-(4-methylpent-3-enyl)-7-pentyl-chromen-5-ol
SMILES	c1c(cc(c2c1OC(C=C2)(C)CCC=C(C)C)O)CCCCC
Canonical_SMILES	CCCCCc1cc2O[C@@](C)(CCC=C(C)C)C=Cc2c(c1)O
InChI	1/C21H30O2/c1-5-6-7-10-17-14-19(22)18-11-13-21(4,23-20(18)15-17)12-8-9-16(2)3/h9,11,13-15,22H,5-8,10,12H2,1-4H3
InChI_3D	1S/C21H30O2/c1-5-6-7-10-17-14-19(22)18-11-13-21(4,23-20(18)15-17)12-8-9-16(2)3/h9,11,13-15,22H,5-8,10,12H2,1-4H3/t21-/m0/s1
AuxInfo	1/0/N:15,12,13,14,19,21,20,17,9,16,7,18,8,2,1,10,4,3,6,5,11,23,22/E:(2,3)/rA:53cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;d7;;d9;s8;s10;s10;s11;;s4;s9;s11s17;s15;s16;s19s20;s5s11;s6;s1;s2;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:.868,1.5138,0;;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;6.4308,.4766,0;7.0751,1.2414,0;3.4774,1.0034,0;6.7349,2.1817,0;8.0596,1.0657,0;4.0803,2.6463,0;-4.3376,3.4927,0;-.8675,1.5031,0;5.4463,.6522,0;4.4619,.8278,0;-3.4701,2.9953,0;-1.735,2.0005,0;-2.6026,2.4979,0;2.6052,1.5109,0;.8675,-1.4978,0;.8678,2.0138,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;6.6009,.0064,0;6.2648,2.0116,0;7.2051,2.3518,0;6.5649,2.6519,0;8.1474,1.558,0;7.9717,.5735,0;8.5518,.9779,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;-4.5863,3.059,0;-4.0889,3.9265,0;-4.7714,3.7414,0;-1.1162,1.0693,0;-.6188,1.9369,0;5.3585,.16,0;5.5341,1.1444,0;4.5497,1.32,0;4.3741,.3356,0;-3.2214,3.4291,0;-3.7188,2.5616,0;-1.9837,1.5667,0;-1.4863,2.4343,0;-2.3539,2.9317,0;-2.8513,2.0641,0;1.3004,-1.748,0;
Duplicates	ChEBI3357_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3357_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3357_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3357_s0.sdf