CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181659_s0 (97122)

Formula C₂₅H₃₆O₂

MW 368.56

InChIKey GUXDHNIKRQCWIE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.35

logP 5.6513

PSA 37.3

MR 115.153

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.32448

PM7_Total_Energy_ev -4146.48627

PM7_Electronic_Energy_ev -39658.14116

PM7_Dipole_Debye 3.3052

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.679

PM7_LUMO_Energy_ev 0.285

PM7_COSMO_Area_square_ang 397.78

PM7_COSMO_Volue_cubic_ang 505.48

PM7_Electron_Affinity_ev -0.285

PM7_Ionization_Energy_ev 8.679

PM7_Energy_Gap_ev 8.964

PM7_Global_Hardness_ev 4.482

PM7_Global_Softness_ev 0.22311468094600626

PM7_Chemical_Potential_ev -4.197

PM7_Electronigativity_ev 4.197

PM7_Back_Donation_Energy_ev -1.1205

PM7_Electrophilicity_ev 1.9650612449799196

OPENEYE_Name (1~{R},3~{S},7~{S},8~{E},11~{S},12~{R})-12-[(1~{S},2~{Z})-1,5-dimethylhexa-2,4-dienyl]-8-(hydroxymethyl)-1,4-dimethyl-tricyclo[9.3.0.0^{3,7}]tetradeca-4,8-dien-6-one

SMILES C1=C(C2CC3(CCC(C3CC=C(C2C1=O)CO)C(C=CC=C(C)C)C)C)C

Canonical_SMILES OCC1=CC[C@H]2[C@H](CC[C@@]2(C[C@H]2[C@@H]1C(=O)C=C2C)C)[C@H](/C=CC=C(C)C)C

InChI 1/C25H36O2/c1-16(2)7-6-8-17(3)20-11-12-25(5)14-21-18(4)13-23(27)24(21)19(15-26)9-10-22(20)25/h6-9,13,17,20-22,24,26H,10-12,14-15H2,1-5H3

InChI_3D 1S/C25H36O2/c1-16(2)7-6-8-17(3)20-11-12-25(5)14-21-18(4)13-23(27)24(21)19(15-26)9-10-22(20)25/h6-9,13,17,20-22,24,26H,10-12,14-15H2,1-5H3/b8-6-,19-9-/t17-,20+,21+,22-,24+,25+/m0/s1

AuxInfo 1/0/N:20,21,23,19,22,6,7,8,2,10,11,12,1,13,24,9,25,3,4,17,15,16,5,14,18,27,26/E:(1,2)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;w2;s1;;s6;w6;d7;s2;;s11;;s4s5;s3s13s14;s10;s11s16;s12s13s16;s3;s9;s9;s18;;s4;s8s17s23;d5;s24;s1;s2;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s27;/rC:;2.8845,-1.9165,0;-.309,-.9511,0;2.2967,-1.1075,0;1,0,0;5.4389,-4.475,0;6.4048,-4.2162,0;4.7318,-3.7679,0;7.1119,-4.9233,0;2.7281,-2.9042,0;1.1845,-4.9337,0;.4774,-4.2266,0;.3436,-2.5265,0;1.309,-.9511,0;.5,-1.5388,0;1.919,-3.492,0;2.0755,-4.4797,0;.9314,-3.3355,0;-1.2601,-1.2601,0;6.8531,-5.8892,0;8.0778,-4.6645,0;1.4538,-2.4829,0;4.0247,-4.9927,0;3.2111,.3846,0;3.7658,-4.0267,0;1.5878,.809,0;3.7336,1.2373,0;-.2939,.4045,0;3.3707,-1.7998,0;5.3095,-4.958,0;6.5342,-3.7332,0;4.8612,-3.285,0;3.2253,-2.8519,0;2.9072,-3.371,0;1.4568,-5.353,0;.7959,-5.2483,0;.1627,-4.6151,0;.058,-3.9542,0;.0289,-2.9151,0;-.1132,-2.3232,0;1.6337,-.5709,0;.5,-1.0388,0;1.5655,-3.8455,0;2.2547,-4.9465,0;-1.4146,-.7845,0;-1.1056,-1.7356,0;-1.7356,-1.4146,0;6.3701,-5.7598,0;7.3361,-6.0187,0;6.7237,-6.3722,0;8.2072,-5.1475,0;7.9484,-4.1815,0;8.5608,-4.5351,0;1.0275,-2.2217,0;1.7151,-2.0566,0;1.8802,-2.7442,0;4.5076,-4.8633,0;3.5417,-5.1221,0;4.1541,-5.4756,0;2.7848,.6459,0;3.6374,.1234,0;3.6364,-3.5438,0;3.495,1.6767,0;

Duplicates ChEBI181659_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181659_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181659_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181659_s0.sdf

Formula	C₂₅H₃₆O₂
MW	368.56
InChIKey	GUXDHNIKRQCWIE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.35
logP	5.6513
PSA	37.3
MR	115.153
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.32448
PM7_Total_Energy_ev	-4146.48627
PM7_Electronic_Energy_ev	-39658.14116
PM7_Dipole_Debye	3.3052
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.679
PM7_LUMO_Energy_ev	0.285
PM7_COSMO_Area_square_ang	397.78
PM7_COSMO_Volue_cubic_ang	505.48
PM7_Electron_Affinity_ev	-0.285
PM7_Ionization_Energy_ev	8.679
PM7_Energy_Gap_ev	8.964
PM7_Global_Hardness_ev	4.482
PM7_Global_Softness_ev	0.22311468094600626
PM7_Chemical_Potential_ev	-4.197
PM7_Electronigativity_ev	4.197
PM7_Back_Donation_Energy_ev	-1.1205
PM7_Electrophilicity_ev	1.9650612449799196
OPENEYE_Name	(1~{R},3~{S},7~{S},8~{E},11~{S},12~{R})-12-[(1~{S},2~{Z})-1,5-dimethylhexa-2,4-dienyl]-8-(hydroxymethyl)-1,4-dimethyl-tricyclo[9.3.0.0^{3,7}]tetradeca-4,8-dien-6-one
SMILES	C1=C(C2CC3(CCC(C3CC=C(C2C1=O)CO)C(C=CC=C(C)C)C)C)C
Canonical_SMILES	OCC1=CC[C@H]2[C@H](CC[C@@]2(C[C@H]2[C@@H]1C(=O)C=C2C)C)[C@H](/C=CC=C(C)C)C
InChI	1/C25H36O2/c1-16(2)7-6-8-17(3)20-11-12-25(5)14-21-18(4)13-23(27)24(21)19(15-26)9-10-22(20)25/h6-9,13,17,20-22,24,26H,10-12,14-15H2,1-5H3
InChI_3D	1S/C25H36O2/c1-16(2)7-6-8-17(3)20-11-12-25(5)14-21-18(4)13-23(27)24(21)19(15-26)9-10-22(20)25/h6-9,13,17,20-22,24,26H,10-12,14-15H2,1-5H3/b8-6-,19-9-/t17-,20+,21+,22-,24+,25+/m0/s1
AuxInfo	1/0/N:20,21,23,19,22,6,7,8,2,10,11,12,1,13,24,9,25,3,4,17,15,16,5,14,18,27,26/E:(1,2)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;w2;s1;;s6;w6;d7;s2;;s11;;s4s5;s3s13s14;s10;s11s16;s12s13s16;s3;s9;s9;s18;;s4;s8s17s23;d5;s24;s1;s2;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s27;/rC:;2.8845,-1.9165,0;-.309,-.9511,0;2.2967,-1.1075,0;1,0,0;5.4389,-4.475,0;6.4048,-4.2162,0;4.7318,-3.7679,0;7.1119,-4.9233,0;2.7281,-2.9042,0;1.1845,-4.9337,0;.4774,-4.2266,0;.3436,-2.5265,0;1.309,-.9511,0;.5,-1.5388,0;1.919,-3.492,0;2.0755,-4.4797,0;.9314,-3.3355,0;-1.2601,-1.2601,0;6.8531,-5.8892,0;8.0778,-4.6645,0;1.4538,-2.4829,0;4.0247,-4.9927,0;3.2111,.3846,0;3.7658,-4.0267,0;1.5878,.809,0;3.7336,1.2373,0;-.2939,.4045,0;3.3707,-1.7998,0;5.3095,-4.958,0;6.5342,-3.7332,0;4.8612,-3.285,0;3.2253,-2.8519,0;2.9072,-3.371,0;1.4568,-5.353,0;.7959,-5.2483,0;.1627,-4.6151,0;.058,-3.9542,0;.0289,-2.9151,0;-.1132,-2.3232,0;1.6337,-.5709,0;.5,-1.0388,0;1.5655,-3.8455,0;2.2547,-4.9465,0;-1.4146,-.7845,0;-1.1056,-1.7356,0;-1.7356,-1.4146,0;6.3701,-5.7598,0;7.3361,-6.0187,0;6.7237,-6.3722,0;8.2072,-5.1475,0;7.9484,-4.1815,0;8.5608,-4.5351,0;1.0275,-2.2217,0;1.7151,-2.0566,0;1.8802,-2.7442,0;4.5076,-4.8633,0;3.5417,-5.1221,0;4.1541,-5.4756,0;2.7848,.6459,0;3.6374,.1234,0;3.6364,-3.5438,0;3.495,1.6767,0;
Duplicates	ChEBI181659_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181659_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181659_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181659_s0.sdf