CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195306 (108440)

Formula C₂₄H₃₀O₂

MW 350.5

InChIKey WTWZFOPHJSERHR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 6.1182

PSA 40.46

MR 112.029

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.78949

PM7_Total_Energy_ev -3943.61895

PM7_Electronic_Energy_ev -34040.5679

PM7_Dipole_Debye 2.56872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.856

PM7_LUMO_Energy_ev 0.079

PM7_COSMO_Area_square_ang 383.74

PM7_COSMO_Volue_cubic_ang 491.94

PM7_Electron_Affinity_ev -0.079

PM7_Ionization_Energy_ev 8.856

PM7_Energy_Gap_ev 8.935

PM7_Global_Hardness_ev 4.4675

PM7_Global_Softness_ev 0.2238388360380526

PM7_Chemical_Potential_ev -4.3885

PM7_Electronigativity_ev 4.3885

PM7_Back_Donation_Energy_ev -1.116875

PM7_Electrophilicity_ev 2.1554484890878567

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

SMILES c1ccc(cc1)CCc2cc(c(c(c2)O)CC=C(C)CCC=C(C)C)O

Canonical_SMILES C/C(=CCc1c(O)cc(cc1O)CCc1ccccc1)/CCC=C(C)C

InChI 1/C24H30O2/c1-18(2)8-7-9-19(3)12-15-22-23(25)16-21(17-24(22)26)14-13-20-10-5-4-6-11-20/h4-6,8,10-12,16-17,25-26H,7,9,13-15H2,1-3H3

InChI_3D 1S/C24H30O2/c1-18(2)8-7-9-19(3)12-15-22-23(25)16-21(17-24(22)26)14-13-20-10-5-4-6-11-20/h4-6,8,10-12,16-17,25-26H,7,9,13-15H2,1-3H3/b19-12+

AuxInfo 1/0/N:18,19,17,1,2,3,23,14,24,4,5,13,21,22,20,6,7,16,15,8,9,10,11,12,25,26/E:(1,2)(5,6)(10,11)(16,17)(23,24)(25,26)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;;s6d10;d7s10;;;w13;d14;s15;s16;s16;s10s13;s8;s9s21;s14;s15s23;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8653,5.5117,0;-.8698,5.5143,0;0,2.0104,0;0,5.0104,0;-.0001,7.0156,0;.8697,6.5117,0;-.8743,6.5194,0;.0087,9.0155,0;3.4684,8.0003,0;.8769,9.5117,0;4.3366,8.4965,0;.8813,10.5117,0;5.2004,7.9927,0;4.341,9.4965,0;.0043,8.0155,0;0,3.0104,0;0,4.0104,0;2.6045,8.5041,0;1.7407,9.0079,0;1.7372,7.0092,0;-1.7396,7.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,5.261,0;-1.3024,5.2636,0;-.4232,9.2674,0;3.4661,7.5003,0;.3813,10.5139,0;1.3813,10.5095,0;.8835,11.0117,0;4.9485,7.5608,0;5.4523,8.4246,0;5.6323,7.7408,0;4.841,9.4943,0;3.841,9.4987,0;4.3432,9.9965,0;-.4957,8.0177,0;.5043,8.0133,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;2.3526,8.0722,0;2.8564,8.936,0;1.9926,9.4398,0;1.4888,8.576,0;2.1694,6.7579,0;-2.1729,6.7713,0;

Duplicates ChEBI195306

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195306.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195306.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195306.sdf

Formula	C₂₄H₃₀O₂
MW	350.5
InChIKey	WTWZFOPHJSERHR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	6.1182
PSA	40.46
MR	112.029
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.78949
PM7_Total_Energy_ev	-3943.61895
PM7_Electronic_Energy_ev	-34040.5679
PM7_Dipole_Debye	2.56872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.856
PM7_LUMO_Energy_ev	0.079
PM7_COSMO_Area_square_ang	383.74
PM7_COSMO_Volue_cubic_ang	491.94
PM7_Electron_Affinity_ev	-0.079
PM7_Ionization_Energy_ev	8.856
PM7_Energy_Gap_ev	8.935
PM7_Global_Hardness_ev	4.4675
PM7_Global_Softness_ev	0.2238388360380526
PM7_Chemical_Potential_ev	-4.3885
PM7_Electronigativity_ev	4.3885
PM7_Back_Donation_Energy_ev	-1.116875
PM7_Electrophilicity_ev	2.1554484890878567
OPENEYE_Name	2-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-5-(2-phenylethyl)benzene-1,3-diol
SMILES	c1ccc(cc1)CCc2cc(c(c(c2)O)CC=C(C)CCC=C(C)C)O
Canonical_SMILES	C/C(=CCc1c(O)cc(cc1O)CCc1ccccc1)/CCC=C(C)C
InChI	1/C24H30O2/c1-18(2)8-7-9-19(3)12-15-22-23(25)16-21(17-24(22)26)14-13-20-10-5-4-6-11-20/h4-6,8,10-12,16-17,25-26H,7,9,13-15H2,1-3H3
InChI_3D	1S/C24H30O2/c1-18(2)8-7-9-19(3)12-15-22-23(25)16-21(17-24(22)26)14-13-20-10-5-4-6-11-20/h4-6,8,10-12,16-17,25-26H,7,9,13-15H2,1-3H3/b19-12+
AuxInfo	1/0/N:18,19,17,1,2,3,23,14,24,4,5,13,21,22,20,6,7,16,15,8,9,10,11,12,25,26/E:(1,2)(5,6)(10,11)(16,17)(23,24)(25,26)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;;s6d10;d7s10;;;w13;d14;s15;s16;s16;s10s13;s8;s9s21;s14;s15s23;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8653,5.5117,0;-.8698,5.5143,0;0,2.0104,0;0,5.0104,0;-.0001,7.0156,0;.8697,6.5117,0;-.8743,6.5194,0;.0087,9.0155,0;3.4684,8.0003,0;.8769,9.5117,0;4.3366,8.4965,0;.8813,10.5117,0;5.2004,7.9927,0;4.341,9.4965,0;.0043,8.0155,0;0,3.0104,0;0,4.0104,0;2.6045,8.5041,0;1.7407,9.0079,0;1.7372,7.0092,0;-1.7396,7.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,5.261,0;-1.3024,5.2636,0;-.4232,9.2674,0;3.4661,7.5003,0;.3813,10.5139,0;1.3813,10.5095,0;.8835,11.0117,0;4.9485,7.5608,0;5.4523,8.4246,0;5.6323,7.7408,0;4.841,9.4943,0;3.841,9.4987,0;4.3432,9.9965,0;-.4957,8.0177,0;.5043,8.0133,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;2.3526,8.0722,0;2.8564,8.936,0;1.9926,9.4398,0;1.4888,8.576,0;2.1694,6.7579,0;-2.1729,6.7713,0;
Duplicates	ChEBI195306
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195306.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195306.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195306.sdf