CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182095 (97370)

Formula C₂₅H₃₂O₂

MW 364.53

InChIKey ZDSBUUDXDQSCSK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

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 5.11

logP 6.4212

PSA 29.46

MR 116.498

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.6368

PM7_Total_Energy_ev -4093.09314

PM7_Electronic_Energy_ev -36655.62088

PM7_Dipole_Debye 2.5864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.771

PM7_LUMO_Energy_ev 0.141

PM7_COSMO_Area_square_ang 396.94

PM7_COSMO_Volue_cubic_ang 516.1

PM7_Electron_Affinity_ev -0.141

PM7_Ionization_Energy_ev 8.771

PM7_Energy_Gap_ev 8.912

PM7_Global_Hardness_ev 4.456

PM7_Global_Softness_ev 0.2244165170556553

PM7_Chemical_Potential_ev -4.315

PM7_Electronigativity_ev 4.315

PM7_Back_Donation_Energy_ev -1.114

PM7_Electrophilicity_ev 2.089230812387792

OPENEYE_Name 2-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-(2-phenylethyl)phenol

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

Canonical_SMILES COc1cc(CCc2ccccc2)cc(c1C/C=C(/CCC=C(C)C)C)O

InChI 1/C25H32O2/c1-19(2)9-8-10-20(3)13-16-23-24(26)17-22(18-25(23)27-4)15-14-21-11-6-5-7-12-21/h5-7,9,11-13,17-18,26H,8,10,14-16H2,1-4H3

InChI_3D 1S/C25H32O2/c1-19(2)9-8-10-20(3)13-16-23-24(26)17-22(18-25(23)27-4)15-14-21-11-6-5-7-12-21/h5-7,9,11-13,17-18,26H,8,10,14-16H2,1-4H3/b20-13+

AuxInfo 1/0/N:18,19,17,20,1,2,3,24,14,25,4,5,13,22,23,21,6,7,16,15,8,9,10,11,12,26,27/E:(1,2)(6,7)(11,12)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;;s6d10;d7s10;;;w13;d14;s15;s16;s16;;s10s13;s8;s9s22;s14;s15s24;s11;s12s20;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;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;2.6063,6.5219,0;-.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;-3.4662,7.5003,0;-.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;2.3569,6.0885,0;2.8557,6.9553,0;3.0397,6.2725,0;.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;

Duplicates ChEBI182095

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182095.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182095.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182095.sdf

Formula	C₂₅H₃₂O₂
MW	364.53
InChIKey	ZDSBUUDXDQSCSK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
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	5.11
logP	6.4212
PSA	29.46
MR	116.498
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.6368
PM7_Total_Energy_ev	-4093.09314
PM7_Electronic_Energy_ev	-36655.62088
PM7_Dipole_Debye	2.5864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.771
PM7_LUMO_Energy_ev	0.141
PM7_COSMO_Area_square_ang	396.94
PM7_COSMO_Volue_cubic_ang	516.1
PM7_Electron_Affinity_ev	-0.141
PM7_Ionization_Energy_ev	8.771
PM7_Energy_Gap_ev	8.912
PM7_Global_Hardness_ev	4.456
PM7_Global_Softness_ev	0.2244165170556553
PM7_Chemical_Potential_ev	-4.315
PM7_Electronigativity_ev	4.315
PM7_Back_Donation_Energy_ev	-1.114
PM7_Electrophilicity_ev	2.089230812387792
OPENEYE_Name	2-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-(2-phenylethyl)phenol
SMILES	c1ccc(cc1)CCc2cc(c(c(c2)OC)CC=C(C)CCC=C(C)C)O
Canonical_SMILES	COc1cc(CCc2ccccc2)cc(c1C/C=C(/CCC=C(C)C)C)O
InChI	1/C25H32O2/c1-19(2)9-8-10-20(3)13-16-23-24(26)17-22(18-25(23)27-4)15-14-21-11-6-5-7-12-21/h5-7,9,11-13,17-18,26H,8,10,14-16H2,1-4H3
InChI_3D	1S/C25H32O2/c1-19(2)9-8-10-20(3)13-16-23-24(26)17-22(18-25(23)27-4)15-14-21-11-6-5-7-12-21/h5-7,9,11-13,17-18,26H,8,10,14-16H2,1-4H3/b20-13+
AuxInfo	1/0/N:18,19,17,20,1,2,3,24,14,25,4,5,13,22,23,21,6,7,16,15,8,9,10,11,12,26,27/E:(1,2)(6,7)(11,12)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;;s6d10;d7s10;;;w13;d14;s15;s16;s16;;s10s13;s8;s9s22;s14;s15s24;s11;s12s20;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;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;2.6063,6.5219,0;-.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;-3.4662,7.5003,0;-.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;2.3569,6.0885,0;2.8557,6.9553,0;3.0397,6.2725,0;.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;
Duplicates	ChEBI182095
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182095.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182095.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182095.sdf