CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33277 (10556)

Formula C₂₈H₄₂O₂

MW 410.64

InChIKey OTXNTMVVOOBZCV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 73

Rotat_Bonds 10

Unbranched_Chain 3

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 5.67

logP 8.2921

PSA 29.46

MR 132.883

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.0999

PM7_Total_Energy_ev -4597.84257

PM7_Electronic_Energy_ev -46735.81343

PM7_Dipole_Debye 2.75252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.135

PM7_LUMO_Energy_ev 0.346

PM7_COSMO_Area_square_ang 438.63

PM7_COSMO_Volue_cubic_ang 598.75

PM7_Electron_Affinity_ev -0.346

PM7_Ionization_Energy_ev 8.135

PM7_Energy_Gap_ev 8.481

PM7_Global_Hardness_ev 4.2405

PM7_Global_Softness_ev 0.23582124749439926

PM7_Chemical_Potential_ev -3.8945

PM7_Electronigativity_ev 3.8945

PM7_Back_Donation_Energy_ev -1.060125

PM7_Electrophilicity_ev 1.7883657882325197

OPENEYE_Name (2~{R})-2,7,8-trimethyl-2-[(3~{E},7~{E})-4,8,12-trimethyltrideca-3,7,11-trienyl]chroman-6-ol

SMILES c1c2c(c(c(c1O)C)C)OC(CC2)(C)CCC=C(C)CCC=C(C)CCC=C(C)C

Canonical_SMILES C/C(=CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2)O)C)/CC/C=C(/CCC=C(C)C)C

InChI 1/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3

InChI_3D 1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1

AuxInfo 1/0/N:18,19,20,21,17,16,22,23,24,25,7,26,8,27,9,13,28,14,1,10,11,12,4,3,2,6,5,15,30,29/E:(1,2)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s2d3;s1d4;;;;d7;w8;w9;s2;s13;s14;s3;s4;s10;s10;s11;s12;s15;s7;s8;s9;s11s23;s12s24;s15s25;s5s15;s6;s1;s7;s8;s9;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;/rC:.868,-.4978,0;1.736,-.0012,0;.868,1.5138,0;0,1.0057,0;1.7374,1.0057,0;;13.6262,.9525,0;10.0285,.7145,0;6.4308,.4766,0;14.2705,1.7173,0;10.6728,1.4793,0;7.0751,1.2414,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8676,2.5138,0;-.8675,1.5031,0;13.9303,2.6576,0;15.2549,1.5417,0;10.3326,2.4197,0;6.7349,2.1817,0;4.0803,2.6463,0;12.6417,1.1281,0;9.044,.8901,0;5.4463,.6522,0;11.6572,1.3037,0;8.0596,1.0658,0;4.4619,.8278,0;2.6052,1.5109,0;-.8653,-.5013,0;.8677,-.9978,0;13.7962,.4823,0;10.1985,.2444,0;6.6009,.0064,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;-1.1162,1.0693,0;-.6188,1.9369,0;-1.3013,1.7518,0;13.4601,2.4876,0;14.4005,2.8277,0;13.7602,3.1278,0;15.3427,2.0339,0;15.1671,1.0494,0;15.7472,1.4539,0;9.8624,2.2496,0;10.8028,2.5898,0;10.1626,2.8899,0;6.2648,2.0116,0;7.2051,2.3518,0;6.5649,2.6519,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;12.5539,.6359,0;12.7295,1.6203,0;8.9562,.3979,0;9.1318,1.3824,0;5.5341,1.1444,0;5.3585,.16,0;11.5694,.8115,0;11.745,1.7959,0;8.1474,1.558,0;7.9717,.5735,0;4.5497,1.32,0;4.3741,.3356,0;-.8646,-1.0013,0;

Duplicates ChEBI33277;ChEBI143048_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33277.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33277.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33277.sdf

Formula	C₂₈H₄₂O₂
MW	410.64
InChIKey	OTXNTMVVOOBZCV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	73
Rotat_Bonds	10
Unbranched_Chain	3
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	5.67
logP	8.2921
PSA	29.46
MR	132.883
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.0999
PM7_Total_Energy_ev	-4597.84257
PM7_Electronic_Energy_ev	-46735.81343
PM7_Dipole_Debye	2.75252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.135
PM7_LUMO_Energy_ev	0.346
PM7_COSMO_Area_square_ang	438.63
PM7_COSMO_Volue_cubic_ang	598.75
PM7_Electron_Affinity_ev	-0.346
PM7_Ionization_Energy_ev	8.135
PM7_Energy_Gap_ev	8.481
PM7_Global_Hardness_ev	4.2405
PM7_Global_Softness_ev	0.23582124749439926
PM7_Chemical_Potential_ev	-3.8945
PM7_Electronigativity_ev	3.8945
PM7_Back_Donation_Energy_ev	-1.060125
PM7_Electrophilicity_ev	1.7883657882325197
OPENEYE_Name	(2~{R})-2,7,8-trimethyl-2-[(3~{E},7~{E})-4,8,12-trimethyltrideca-3,7,11-trienyl]chroman-6-ol
SMILES	c1c2c(c(c(c1O)C)C)OC(CC2)(C)CCC=C(C)CCC=C(C)CCC=C(C)C
Canonical_SMILES	C/C(=CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2)O)C)/CC/C=C(/CCC=C(C)C)C
InChI	1/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3
InChI_3D	1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1
AuxInfo	1/0/N:18,19,20,21,17,16,22,23,24,25,7,26,8,27,9,13,28,14,1,10,11,12,4,3,2,6,5,15,30,29/E:(1,2)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s2d3;s1d4;;;;d7;w8;w9;s2;s13;s14;s3;s4;s10;s10;s11;s12;s15;s7;s8;s9;s11s23;s12s24;s15s25;s5s15;s6;s1;s7;s8;s9;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;/rC:.868,-.4978,0;1.736,-.0012,0;.868,1.5138,0;0,1.0057,0;1.7374,1.0057,0;;13.6262,.9525,0;10.0285,.7145,0;6.4308,.4766,0;14.2705,1.7173,0;10.6728,1.4793,0;7.0751,1.2414,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8676,2.5138,0;-.8675,1.5031,0;13.9303,2.6576,0;15.2549,1.5417,0;10.3326,2.4197,0;6.7349,2.1817,0;4.0803,2.6463,0;12.6417,1.1281,0;9.044,.8901,0;5.4463,.6522,0;11.6572,1.3037,0;8.0596,1.0658,0;4.4619,.8278,0;2.6052,1.5109,0;-.8653,-.5013,0;.8677,-.9978,0;13.7962,.4823,0;10.1985,.2444,0;6.6009,.0064,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;-1.1162,1.0693,0;-.6188,1.9369,0;-1.3013,1.7518,0;13.4601,2.4876,0;14.4005,2.8277,0;13.7602,3.1278,0;15.3427,2.0339,0;15.1671,1.0494,0;15.7472,1.4539,0;9.8624,2.2496,0;10.8028,2.5898,0;10.1626,2.8899,0;6.2648,2.0116,0;7.2051,2.3518,0;6.5649,2.6519,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;12.5539,.6359,0;12.7295,1.6203,0;8.9562,.3979,0;9.1318,1.3824,0;5.5341,1.1444,0;5.3585,.16,0;11.5694,.8115,0;11.745,1.7959,0;8.1474,1.558,0;7.9717,.5735,0;4.5497,1.32,0;4.3741,.3356,0;-.8646,-1.0013,0;
Duplicates	ChEBI33277;ChEBI143048_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33277.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33277.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33277.sdf