CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181926_s0 (97275)

Formula C₂₅H₃₈O₃

MW 386.57

InChIKey JPWPYTMXSXYUPG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 67

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.92

logP 6.5478

PSA 46.53

MR 118.352

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.31463

PM7_Total_Energy_ev -4469.76874

PM7_Electronic_Energy_ev -42451.62533

PM7_Dipole_Debye 5.91592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.039

PM7_LUMO_Energy_ev -0.581

PM7_COSMO_Area_square_ang 403.39

PM7_COSMO_Volue_cubic_ang 545.07

PM7_Electron_Affinity_ev 0.581

PM7_Ionization_Energy_ev 9.039

PM7_Energy_Gap_ev 8.458

PM7_Global_Hardness_ev 4.229

PM7_Global_Softness_ev 0.23646252069047055

PM7_Chemical_Potential_ev -4.81

PM7_Electronigativity_ev 4.81

PM7_Back_Donation_Energy_ev -1.05725

PM7_Electrophilicity_ev 2.735410262473398

OPENEYE_Name (2~{S})-3-[(3~{E},7~{E})-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-hydroxy-2~{H}-furan-5-one

SMILES C1=C(C(OC1=O)O)CCC=C(C)CCC=C(C)CCC2=C(CCCC2(C)C)C

Canonical_SMILES C/C(=CCCC1=CC(=O)O[C@@H]1O)/CC/C=C(/CCC1=C(C)CCCC1(C)C)C

InChI 1/C25H38O3/c1-18(11-7-13-21-17-23(26)28-24(21)27)9-6-10-19(2)14-15-22-20(3)12-8-16-25(22,4)5/h10-11,17,24,27H,6-9,12-16H2,1-5H3

InChI_3D 1S/C25H38O3/c1-18(11-7-13-21-17-23(26)28-24(21)27)9-6-10-19(2)14-15-22-20(3)12-8-16-25(22,4)5/h10-11,17,24,27H,6-9,12-16H2,1-5H3/b18-11+,19-10+/t24-/m0/s1

AuxInfo 1/0/N:16,17,15,18,19,23,22,11,25,7,6,10,20,24,21,12,1,8,9,3,2,4,5,13,14,26,28,27/E:(4,5)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;w6;w7;s3;s10;s11;s2;s4s12;s3;s8;s9;s14;s14;s2;s4;s6s20;s7;s9s21;s8s23;d5;s5s13;s13;s1;s6;s7;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;/rC:;1.0015,0,0;6.9032,-9.6182,0;7.3097,-8.7046,0;-.3065,.9518,0;2.7619,-2.4292,0;5.517,-4.755,0;3.7566,-2.3258,0;5.1092,-5.6681,0;7.4865,-10.4305,0;8.4864,-10.3281,0;8.9031,-9.4134,0;1.3133,.9518,0;8.3097,-8.6021,0;5.9084,-9.7201,0;4.1644,-1.4128,0;4.1145,-5.7714,0;8.0347,-7.6407,0;9.8816,-7.833,0;1.5883,-.8097,0;6.2828,-7.2875,0;2.1751,-1.6195,0;4.9302,-3.9453,0;5.696,-6.4778,0;4.3434,-3.1356,0;-1.2577,1.2604,0;.5008,1.5426,0;1.8142,1.8173,0;-.2944,-.4041,0;2.558,-2.8857,0;6.0143,-4.7034,0;7.6225,-10.9117,0;7.0361,-10.6476,0;8.9708,-10.4523,0;8.4492,-10.8267,0;9.2507,-9.054,0;9.3163,-9.6949,0;1.7697,.7476,0;5.8574,-9.2227,0;5.9593,-10.2175,0;5.411,-9.7711,0;3.7079,-1.2089,0;4.6209,-1.6167,0;4.3683,-.9563,0;4.1662,-6.2687,0;4.0628,-5.2741,0;3.6172,-5.8231,0;7.554,-7.7782,0;8.5154,-7.5032,0;7.8972,-7.16,0;9.6618,-7.3839,0;10.1013,-8.2821,0;10.3307,-7.6132,0;1.1834,-1.1031,0;1.9932,-.5163,0;6.6876,-6.9941,0;5.8779,-7.5809,0;2.58,-1.326,0;1.7703,-1.9129,0;4.5253,-4.2387,0;5.3351,-3.6519,0;5.2911,-6.7712,0;6.1008,-6.1844,0;4.7482,-2.8422,0;3.9385,-3.429,0;1.5647,2.2506,0;

Duplicates ChEBI181926_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181926_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181926_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181926_s0.sdf

Formula	C₂₅H₃₈O₃
MW	386.57
InChIKey	JPWPYTMXSXYUPG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	67
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.92
logP	6.5478
PSA	46.53
MR	118.352
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.31463
PM7_Total_Energy_ev	-4469.76874
PM7_Electronic_Energy_ev	-42451.62533
PM7_Dipole_Debye	5.91592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.039
PM7_LUMO_Energy_ev	-0.581
PM7_COSMO_Area_square_ang	403.39
PM7_COSMO_Volue_cubic_ang	545.07
PM7_Electron_Affinity_ev	0.581
PM7_Ionization_Energy_ev	9.039
PM7_Energy_Gap_ev	8.458
PM7_Global_Hardness_ev	4.229
PM7_Global_Softness_ev	0.23646252069047055
PM7_Chemical_Potential_ev	-4.81
PM7_Electronigativity_ev	4.81
PM7_Back_Donation_Energy_ev	-1.05725
PM7_Electrophilicity_ev	2.735410262473398
OPENEYE_Name	(2~{S})-3-[(3~{E},7~{E})-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-hydroxy-2~{H}-furan-5-one
SMILES	C1=C(C(OC1=O)O)CCC=C(C)CCC=C(C)CCC2=C(CCCC2(C)C)C
Canonical_SMILES	C/C(=CCCC1=CC(=O)O[C@@H]1O)/CC/C=C(/CCC1=C(C)CCCC1(C)C)C
InChI	1/C25H38O3/c1-18(11-7-13-21-17-23(26)28-24(21)27)9-6-10-19(2)14-15-22-20(3)12-8-16-25(22,4)5/h10-11,17,24,27H,6-9,12-16H2,1-5H3
InChI_3D	1S/C25H38O3/c1-18(11-7-13-21-17-23(26)28-24(21)27)9-6-10-19(2)14-15-22-20(3)12-8-16-25(22,4)5/h10-11,17,24,27H,6-9,12-16H2,1-5H3/b18-11+,19-10+/t24-/m0/s1
AuxInfo	1/0/N:16,17,15,18,19,23,22,11,25,7,6,10,20,24,21,12,1,8,9,3,2,4,5,13,14,26,28,27/E:(4,5)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;w6;w7;s3;s10;s11;s2;s4s12;s3;s8;s9;s14;s14;s2;s4;s6s20;s7;s9s21;s8s23;d5;s5s13;s13;s1;s6;s7;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;/rC:;1.0015,0,0;6.9032,-9.6182,0;7.3097,-8.7046,0;-.3065,.9518,0;2.7619,-2.4292,0;5.517,-4.755,0;3.7566,-2.3258,0;5.1092,-5.6681,0;7.4865,-10.4305,0;8.4864,-10.3281,0;8.9031,-9.4134,0;1.3133,.9518,0;8.3097,-8.6021,0;5.9084,-9.7201,0;4.1644,-1.4128,0;4.1145,-5.7714,0;8.0347,-7.6407,0;9.8816,-7.833,0;1.5883,-.8097,0;6.2828,-7.2875,0;2.1751,-1.6195,0;4.9302,-3.9453,0;5.696,-6.4778,0;4.3434,-3.1356,0;-1.2577,1.2604,0;.5008,1.5426,0;1.8142,1.8173,0;-.2944,-.4041,0;2.558,-2.8857,0;6.0143,-4.7034,0;7.6225,-10.9117,0;7.0361,-10.6476,0;8.9708,-10.4523,0;8.4492,-10.8267,0;9.2507,-9.054,0;9.3163,-9.6949,0;1.7697,.7476,0;5.8574,-9.2227,0;5.9593,-10.2175,0;5.411,-9.7711,0;3.7079,-1.2089,0;4.6209,-1.6167,0;4.3683,-.9563,0;4.1662,-6.2687,0;4.0628,-5.2741,0;3.6172,-5.8231,0;7.554,-7.7782,0;8.5154,-7.5032,0;7.8972,-7.16,0;9.6618,-7.3839,0;10.1013,-8.2821,0;10.3307,-7.6132,0;1.1834,-1.1031,0;1.9932,-.5163,0;6.6876,-6.9941,0;5.8779,-7.5809,0;2.58,-1.326,0;1.7703,-1.9129,0;4.5253,-4.2387,0;5.3351,-3.6519,0;5.2911,-6.7712,0;6.1008,-6.1844,0;4.7482,-2.8422,0;3.9385,-3.429,0;1.5647,2.2506,0;
Duplicates	ChEBI181926_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181926_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181926_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181926_s0.sdf