CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190931 (104801)

Formula C₂₇H₃₈O₄

MW 426.59

InChIKey QOFWRHWADNWKSU-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 70

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.09

logP 7.0484

PSA 66.76

MR 129.689

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.56368

PM7_Total_Energy_ev -5011.54489

PM7_Electronic_Energy_ev -49843.92617

PM7_Dipole_Debye 5.80728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.282

PM7_LUMO_Energy_ev 0.03

PM7_COSMO_Area_square_ang 415.54

PM7_COSMO_Volue_cubic_ang 598.04

PM7_Electron_Affinity_ev -0.03

PM7_Ionization_Energy_ev 8.282

PM7_Energy_Gap_ev 8.312

PM7_Global_Hardness_ev 4.156

PM7_Global_Softness_ev 0.24061597690086622

PM7_Chemical_Potential_ev -4.126

PM7_Electronigativity_ev 4.126

PM7_Back_Donation_Energy_ev -1.039

PM7_Electrophilicity_ev 2.0481082771896055

OPENEYE_Name (2~{E},6~{E},10~{E})-13-[(2~{R})-6-hydroxy-2,8-dimethyl-chroman-2-yl]-2,6,10-trimethyl-trideca-2,6,10-trienoic acid

SMILES c1c2c(c(cc1O)C)OC(CC2)(C)CCC=C(C)CCC=C(C)CCC=C(C(=O)O)C

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

InChI 1/C27H38O4/c1-19(11-7-13-21(3)26(29)30)9-6-10-20(2)12-8-15-27(5)16-14-23-18-24(28)17-22(4)25(23)31-27/h9,12-13,17-18,28H,6-8,10-11,14-16H2,1-5H3,(H,29,30)/f/h29H

InChI_3D 1S/C27H38O4/c1-19(11-7-13-21(3)26(29)30)9-6-10-20(2)12-8-15-27(5)16-14-23-18-24(28)17-22(4)25(23)31-27/h9,12-13,17-18,28H,6-8,10-11,14-16H2,1-5H3,(H,29,30)/b19-9+,20-12+,21-13+/t27-/m1/s1

AuxInfo 1/1/N:19,20,18,17,21,23,22,24,8,26,25,9,7,14,27,15,2,1,11,12,10,4,3,6,5,13,16,30,28,31,29/E:(29,30)/F:19,20,18,17,21,23,22,24,8,26,25,9,7,14,27,15,2,1,11,12,10,4,3,6,5,13,16,30,31,28,29/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1d2;;;;w7;w8;w9;s10;s3;s14;s15;s4;s10;s11;s12;s16;s7;s8;s9;s11s22;s12s23;s16s24;d13;s5s16;s6;s13;s1;s2;s7;s8;s9;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;s31;/rC:.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;;3.2452,-5.9927,0;4.838,-2.7581,0;6.4308,.4766,0;3.5854,-6.9331,0;5.1782,-3.6985,0;6.7709,-.4638,0;4.5699,-7.1087,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8676,2.5138,0;2.9411,-7.6979,0;6.1626,-3.8741,0;7.7554,-.6394,0;4.0803,2.6463,0;3.8895,-5.228,0;5.4823,-1.9933,0;5.4463,.6522,0;4.5339,-4.4632,0;6.1266,-1.2285,0;4.4619,.8278,0;4.91,-8.0491,0;2.6052,1.5109,0;-.8653,-.5013,0;5.2142,-6.344,0;.8677,-.9978,0;-.4338,1.2544,0;2.753,-5.9049,0;4.3458,-2.6703,0;6.7529,.859,0;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;3.3235,-8.02,0;2.5587,-7.3757,0;2.6189,-8.0803,0;6.2504,-3.3818,0;6.0748,-4.3663,0;6.6549,-3.9619,0;7.8432,-.1472,0;7.6676,-1.1316,0;8.2476,-.7272,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;3.5072,-4.9058,0;4.2719,-5.5501,0;5.0999,-1.6712,0;5.8647,-2.3155,0;5.3585,.16,0;5.5341,1.1444,0;4.1515,-4.1411,0;4.9162,-4.7854,0;6.509,-1.5507,0;5.7442,-.9064,0;4.5497,1.32,0;4.3741,.3356,0;-.8646,-1.0013,0;5.7064,-6.4318,0;

Duplicates ChEBI190931

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190931.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190931.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190931.sdf

Formula	C₂₇H₃₈O₄
MW	426.59
InChIKey	QOFWRHWADNWKSU-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	70
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.09
logP	7.0484
PSA	66.76
MR	129.689
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.56368
PM7_Total_Energy_ev	-5011.54489
PM7_Electronic_Energy_ev	-49843.92617
PM7_Dipole_Debye	5.80728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.282
PM7_LUMO_Energy_ev	0.03
PM7_COSMO_Area_square_ang	415.54
PM7_COSMO_Volue_cubic_ang	598.04
PM7_Electron_Affinity_ev	-0.03
PM7_Ionization_Energy_ev	8.282
PM7_Energy_Gap_ev	8.312
PM7_Global_Hardness_ev	4.156
PM7_Global_Softness_ev	0.24061597690086622
PM7_Chemical_Potential_ev	-4.126
PM7_Electronigativity_ev	4.126
PM7_Back_Donation_Energy_ev	-1.039
PM7_Electrophilicity_ev	2.0481082771896055
OPENEYE_Name	(2~{E},6~{E},10~{E})-13-[(2~{R})-6-hydroxy-2,8-dimethyl-chroman-2-yl]-2,6,10-trimethyl-trideca-2,6,10-trienoic acid
SMILES	c1c2c(c(cc1O)C)OC(CC2)(C)CCC=C(C)CCC=C(C)CCC=C(C(=O)O)C
Canonical_SMILES	C/C(=CCC[C@]1(C)CCc2c(O1)c(C)cc(c2)O)/CC/C=C(/CC/C=C(/C(=O)O)C)C
InChI	1/C27H38O4/c1-19(11-7-13-21(3)26(29)30)9-6-10-20(2)12-8-15-27(5)16-14-23-18-24(28)17-22(4)25(23)31-27/h9,12-13,17-18,28H,6-8,10-11,14-16H2,1-5H3,(H,29,30)/f/h29H
InChI_3D	1S/C27H38O4/c1-19(11-7-13-21(3)26(29)30)9-6-10-20(2)12-8-15-27(5)16-14-23-18-24(28)17-22(4)25(23)31-27/h9,12-13,17-18,28H,6-8,10-11,14-16H2,1-5H3,(H,29,30)/b19-9+,20-12+,21-13+/t27-/m1/s1
AuxInfo	1/1/N:19,20,18,17,21,23,22,24,8,26,25,9,7,14,27,15,2,1,11,12,10,4,3,6,5,13,16,30,28,31,29/E:(29,30)/F:19,20,18,17,21,23,22,24,8,26,25,9,7,14,27,15,2,1,11,12,10,4,3,6,5,13,16,30,31,28,29/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1d2;;;;w7;w8;w9;s10;s3;s14;s15;s4;s10;s11;s12;s16;s7;s8;s9;s11s22;s12s23;s16s24;d13;s5s16;s6;s13;s1;s2;s7;s8;s9;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;s31;/rC:.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;;3.2452,-5.9927,0;4.838,-2.7581,0;6.4308,.4766,0;3.5854,-6.9331,0;5.1782,-3.6985,0;6.7709,-.4638,0;4.5699,-7.1087,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8676,2.5138,0;2.9411,-7.6979,0;6.1626,-3.8741,0;7.7554,-.6394,0;4.0803,2.6463,0;3.8895,-5.228,0;5.4823,-1.9933,0;5.4463,.6522,0;4.5339,-4.4632,0;6.1266,-1.2285,0;4.4619,.8278,0;4.91,-8.0491,0;2.6052,1.5109,0;-.8653,-.5013,0;5.2142,-6.344,0;.8677,-.9978,0;-.4338,1.2544,0;2.753,-5.9049,0;4.3458,-2.6703,0;6.7529,.859,0;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;3.3235,-8.02,0;2.5587,-7.3757,0;2.6189,-8.0803,0;6.2504,-3.3818,0;6.0748,-4.3663,0;6.6549,-3.9619,0;7.8432,-.1472,0;7.6676,-1.1316,0;8.2476,-.7272,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;3.5072,-4.9058,0;4.2719,-5.5501,0;5.0999,-1.6712,0;5.8647,-2.3155,0;5.3585,.16,0;5.5341,1.1444,0;4.1515,-4.1411,0;4.9162,-4.7854,0;6.509,-1.5507,0;5.7442,-.9064,0;4.5497,1.32,0;4.3741,.3356,0;-.8646,-1.0013,0;5.7064,-6.4318,0;
Duplicates	ChEBI190931
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190931.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190931.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190931.sdf