CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3629 (1408)

Formula C₂₄H₂₈O₄

MW 380.48

InChIKey OEILZVSHVTYHKL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 5.9146

PSA 80.92

MR 117.185

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.23455

PM7_Total_Energy_ev -4506.76149

PM7_Electronic_Energy_ev -37780.49124

PM7_Dipole_Debye 4.6137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.698

PM7_LUMO_Energy_ev -0.545

PM7_COSMO_Area_square_ang 397.03

PM7_COSMO_Volue_cubic_ang 501.56

PM7_Electron_Affinity_ev 0.545

PM7_Ionization_Energy_ev 8.698

PM7_Energy_Gap_ev 8.153

PM7_Global_Hardness_ev 4.0765

PM7_Global_Softness_ev 0.24530847540782533

PM7_Chemical_Potential_ev -4.6215

PM7_Electronigativity_ev 4.6215

PM7_Back_Donation_Energy_ev -1.019125

PM7_Electrophilicity_ev 2.6196813749540047

OPENEYE_Name 5-[(~{E})-2-(2,4-dihydroxyphenyl)vinyl]-2-[(2~{E})-3,7-dimethylocta-2,6-dienyl]benzene-1,3-diol

SMILES c1cc(cc(c1C=Cc2cc(c(c(c2)O)CC=C(C)CCC=C(C)C)O)O)O

Canonical_SMILES C/C(=CCc1c(O)cc(cc1O)/C=C/c1ccc(cc1O)O)/CCC=C(C)C

InChI 1/C24H28O4/c1-16(2)5-4-6-17(3)7-12-21-23(27)13-18(14-24(21)28)8-9-19-10-11-20(25)15-22(19)26/h5,7-11,13-15,25-28H,4,6,12H2,1-3H3

InChI_3D 1S/C24H28O4/c1-16(2)5-4-6-17(3)7-12-21-23(27)13-18(14-24(21)28)8-9-19-10-11-20(25)15-22(19)26/h5,7-11,13-15,25-28H,4,6,12H2,1-3H3/b9-8+,17-7+

AuxInfo 1/0/N:20,21,19,23,16,24,15,14,13,1,2,22,3,4,5,18,17,7,6,9,8,12,10,11,25,28,26,27/E:(1,2)(13,14)(23,24)(27,28)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;;s2d5;s3d8;d4s8;s5d6;s6;s7w13;;;w15;d16;s17;s18;s18;s8s15;s16;s17s23;s9;s10;s11;s12;s1;s2;s3;s4;s5;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;/rC:-.8675,.4975,0;;-3.4707,2.9963,0;-2.6099,4.5028,0;.8675,1.5027,0;-.8675,1.5027,0;-2.6054,3.4976,0;-4.3449,4.4951,0;.8675,.4975,0;-4.3404,3.4899,0;-3.4796,5.0066,0;0,2.0104,0;-1.735,2.0001,0;-1.7379,3.0001,0;-6.0842,5.4824,0;-6.9245,1.9761,0;-6.9465,4.976,0;-7.7868,1.4697,0;-7.8162,5.4696,0;-7.7794,.4698,0;-8.6565,1.9634,0;-5.2145,4.9888,0;-6.9318,2.9761,0;-6.9392,3.976,0;1.7328,-.0038,0;-5.2035,2.9849,0;-3.484,6.0066,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-3.4685,2.4963,0;-2.1772,4.7534,0;1.3012,1.7514,0;-2.1673,1.7489,0;-1.3057,3.2514,0;-6.0879,5.9824,0;-6.4896,1.7293,0;-7.5694,5.9045,0;-8.063,5.0348,0;-8.2511,5.7164,0;-7.2795,.4734,0;-8.2794,.4661,0;-7.7758,-.0302,0;-8.9033,1.5285,0;-8.4097,2.3982,0;-9.0913,2.2102,0;-4.9677,5.4236,0;-5.4613,4.5539,0;-6.4318,2.9797,0;-7.4318,2.9724,0;-7.4392,3.9724,0;-6.4392,3.9797,0;2.1662,.2456,0;-5.2006,2.4849,0;-3.0521,6.2585,0;.433,3.2604,0;

Duplicates ChEBI3629

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3629.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3629.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3629.sdf

Formula	C₂₄H₂₈O₄
MW	380.48
InChIKey	OEILZVSHVTYHKL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	5.9146
PSA	80.92
MR	117.185
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.23455
PM7_Total_Energy_ev	-4506.76149
PM7_Electronic_Energy_ev	-37780.49124
PM7_Dipole_Debye	4.6137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.698
PM7_LUMO_Energy_ev	-0.545
PM7_COSMO_Area_square_ang	397.03
PM7_COSMO_Volue_cubic_ang	501.56
PM7_Electron_Affinity_ev	0.545
PM7_Ionization_Energy_ev	8.698
PM7_Energy_Gap_ev	8.153
PM7_Global_Hardness_ev	4.0765
PM7_Global_Softness_ev	0.24530847540782533
PM7_Chemical_Potential_ev	-4.6215
PM7_Electronigativity_ev	4.6215
PM7_Back_Donation_Energy_ev	-1.019125
PM7_Electrophilicity_ev	2.6196813749540047
OPENEYE_Name	5-[(~{E})-2-(2,4-dihydroxyphenyl)vinyl]-2-[(2~{E})-3,7-dimethylocta-2,6-dienyl]benzene-1,3-diol
SMILES	c1cc(cc(c1C=Cc2cc(c(c(c2)O)CC=C(C)CCC=C(C)C)O)O)O
Canonical_SMILES	C/C(=CCc1c(O)cc(cc1O)/C=C/c1ccc(cc1O)O)/CCC=C(C)C
InChI	1/C24H28O4/c1-16(2)5-4-6-17(3)7-12-21-23(27)13-18(14-24(21)28)8-9-19-10-11-20(25)15-22(19)26/h5,7-11,13-15,25-28H,4,6,12H2,1-3H3
InChI_3D	1S/C24H28O4/c1-16(2)5-4-6-17(3)7-12-21-23(27)13-18(14-24(21)28)8-9-19-10-11-20(25)15-22(19)26/h5,7-11,13-15,25-28H,4,6,12H2,1-3H3/b9-8+,17-7+
AuxInfo	1/0/N:20,21,19,23,16,24,15,14,13,1,2,22,3,4,5,18,17,7,6,9,8,12,10,11,25,28,26,27/E:(1,2)(13,14)(23,24)(27,28)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;;s2d5;s3d8;d4s8;s5d6;s6;s7w13;;;w15;d16;s17;s18;s18;s8s15;s16;s17s23;s9;s10;s11;s12;s1;s2;s3;s4;s5;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;/rC:-.8675,.4975,0;;-3.4707,2.9963,0;-2.6099,4.5028,0;.8675,1.5027,0;-.8675,1.5027,0;-2.6054,3.4976,0;-4.3449,4.4951,0;.8675,.4975,0;-4.3404,3.4899,0;-3.4796,5.0066,0;0,2.0104,0;-1.735,2.0001,0;-1.7379,3.0001,0;-6.0842,5.4824,0;-6.9245,1.9761,0;-6.9465,4.976,0;-7.7868,1.4697,0;-7.8162,5.4696,0;-7.7794,.4698,0;-8.6565,1.9634,0;-5.2145,4.9888,0;-6.9318,2.9761,0;-6.9392,3.976,0;1.7328,-.0038,0;-5.2035,2.9849,0;-3.484,6.0066,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-3.4685,2.4963,0;-2.1772,4.7534,0;1.3012,1.7514,0;-2.1673,1.7489,0;-1.3057,3.2514,0;-6.0879,5.9824,0;-6.4896,1.7293,0;-7.5694,5.9045,0;-8.063,5.0348,0;-8.2511,5.7164,0;-7.2795,.4734,0;-8.2794,.4661,0;-7.7758,-.0302,0;-8.9033,1.5285,0;-8.4097,2.3982,0;-9.0913,2.2102,0;-4.9677,5.4236,0;-5.4613,4.5539,0;-6.4318,2.9797,0;-7.4318,2.9724,0;-7.4392,3.9724,0;-6.4392,3.9797,0;2.1662,.2456,0;-5.2006,2.4849,0;-3.0521,6.2585,0;.433,3.2604,0;
Duplicates	ChEBI3629
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3629.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3629.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3629.sdf