CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187205 (101648)

Formula C₂₆H₃₂O₄

MW 408.54

InChIKey OJZQYJGQIQVZMQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.57

logP 6.0178

PSA 66.76

MR 122.11

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.80747

PM7_Total_Energy_ev -4806.92696

PM7_Electronic_Energy_ev -43665.77276

PM7_Dipole_Debye 3.46018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.919

PM7_LUMO_Energy_ev -0.484

PM7_COSMO_Area_square_ang 436.2

PM7_COSMO_Volue_cubic_ang 521.86

PM7_Electron_Affinity_ev 0.484

PM7_Ionization_Energy_ev 8.919

PM7_Energy_Gap_ev 8.435

PM7_Global_Hardness_ev 4.2175

PM7_Global_Softness_ev 0.23710729104919975

PM7_Chemical_Potential_ev -4.7015

PM7_Electronigativity_ev 4.7015

PM7_Back_Donation_Energy_ev -1.054375

PM7_Electrophilicity_ev 2.6205219027860105

OPENEYE_Name 1-[2,6-dihydroxy-3-[(1~{R},6~{R})-6-isopropyl-3-methyl-cyclohex-2-en-1-yl]-4-methoxy-phenyl]-3-phenyl-propan-1-one

SMILES c1ccc(cc1)CCC(=O)c2c(cc(c(c2O)C3C=C(CCC3C(C)C)C)OC)O

Canonical_SMILES COc1cc(O)c(c(c1[C@H]1C=C(C)CC[C@@H]1C(C)C)O)C(=O)CCc1ccccc1

InChI 1/C26H32O4/c1-16(2)19-12-10-17(3)14-20(19)24-23(30-4)15-22(28)25(26(24)29)21(27)13-11-18-8-6-5-7-9-18/h5-9,14-16,19-20,28-29H,10-13H2,1-4H3

InChI_3D 1S/C26H32O4/c1-16(2)19-12-10-17(3)14-20(19)24-23(30-4)15-22(28)25(26(24)29)21(27)13-11-18-8-6-5-7-9-18/h5-9,14-16,19-20,28-29H,10-13H2,1-4H3/t19-,20+/m1/s1

AuxInfo 1/0/N:21,22,20,23,1,2,3,4,5,16,24,17,25,13,6,26,14,9,19,18,15,10,11,8,7,12,27,28,29,30/E:(1,2)(6,7)(8,9)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;d13;s7;s14;s16;s8s13;s17s18;s14;;;;s9;s15s24;s19s21s22;d15;s10;s12;s11s23;s1;s2;s3;s4;s5;s6;s13;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s28;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6011,5.5052,0;.866,5.5104,0;1.738,7.0104,0;0,2.0104,0;1.7351,5.0052,0;2.607,6.5052,0;.8631,6.5155,0;2.7368,8.578,0;3.3834,9.3409,0;0,5.0104,0;3.0515,10.2842,0;2.063,10.4666,0;1.7483,8.7604,0;1.4064,9.7056,0;4.3668,9.1595,0;-.6092,9.7085,0;-.9833,8.3446,0;4.339,6.4976,0;0,3.0104,0;0,4.0104,0;-.1143,8.8395,0;-.866,5.5104,0;1.7336,4.0052,0;-.0015,7.0181,0;3.4752,7.0014,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0334,5.2539,0;2.9048,8.1071,0;3.0559,10.7842,0;3.5448,10.3662,0;1.633,10.7217,0;2.2386,10.9347,0;1.2555,8.6755,0;1.0887,10.0917,0;4.4575,9.6512,0;4.2761,8.6678,0;4.8585,9.0688,0;-1.0437,9.461,0;-.1747,9.9559,0;-.8566,10.143,0;-.7358,7.9102,0;-1.2307,8.7791,0;-1.4178,8.0972,0;4.0871,6.0657,0;4.5909,6.9295,0;4.7709,6.2457,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;.1331,8.405,0;2.1662,3.7546,0;-.4352,6.7694,0;

Duplicates ChEBI187205

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187205.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187205.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187205.sdf

Formula	C₂₆H₃₂O₄
MW	408.54
InChIKey	OJZQYJGQIQVZMQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.57
logP	6.0178
PSA	66.76
MR	122.11
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.80747
PM7_Total_Energy_ev	-4806.92696
PM7_Electronic_Energy_ev	-43665.77276
PM7_Dipole_Debye	3.46018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.919
PM7_LUMO_Energy_ev	-0.484
PM7_COSMO_Area_square_ang	436.2
PM7_COSMO_Volue_cubic_ang	521.86
PM7_Electron_Affinity_ev	0.484
PM7_Ionization_Energy_ev	8.919
PM7_Energy_Gap_ev	8.435
PM7_Global_Hardness_ev	4.2175
PM7_Global_Softness_ev	0.23710729104919975
PM7_Chemical_Potential_ev	-4.7015
PM7_Electronigativity_ev	4.7015
PM7_Back_Donation_Energy_ev	-1.054375
PM7_Electrophilicity_ev	2.6205219027860105
OPENEYE_Name	1-[2,6-dihydroxy-3-[(1~{R},6~{R})-6-isopropyl-3-methyl-cyclohex-2-en-1-yl]-4-methoxy-phenyl]-3-phenyl-propan-1-one
SMILES	c1ccc(cc1)CCC(=O)c2c(cc(c(c2O)C3C=C(CCC3C(C)C)C)OC)O
Canonical_SMILES	COc1cc(O)c(c(c1[C@H]1C=C(C)CC[C@@H]1C(C)C)O)C(=O)CCc1ccccc1
InChI	1/C26H32O4/c1-16(2)19-12-10-17(3)14-20(19)24-23(30-4)15-22(28)25(26(24)29)21(27)13-11-18-8-6-5-7-9-18/h5-9,14-16,19-20,28-29H,10-13H2,1-4H3
InChI_3D	1S/C26H32O4/c1-16(2)19-12-10-17(3)14-20(19)24-23(30-4)15-22(28)25(26(24)29)21(27)13-11-18-8-6-5-7-9-18/h5-9,14-16,19-20,28-29H,10-13H2,1-4H3/t19-,20+/m1/s1
AuxInfo	1/0/N:21,22,20,23,1,2,3,4,5,16,24,17,25,13,6,26,14,9,19,18,15,10,11,8,7,12,27,28,29,30/E:(1,2)(6,7)(8,9)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;d13;s7;s14;s16;s8s13;s17s18;s14;;;;s9;s15s24;s19s21s22;d15;s10;s12;s11s23;s1;s2;s3;s4;s5;s6;s13;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s28;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6011,5.5052,0;.866,5.5104,0;1.738,7.0104,0;0,2.0104,0;1.7351,5.0052,0;2.607,6.5052,0;.8631,6.5155,0;2.7368,8.578,0;3.3834,9.3409,0;0,5.0104,0;3.0515,10.2842,0;2.063,10.4666,0;1.7483,8.7604,0;1.4064,9.7056,0;4.3668,9.1595,0;-.6092,9.7085,0;-.9833,8.3446,0;4.339,6.4976,0;0,3.0104,0;0,4.0104,0;-.1143,8.8395,0;-.866,5.5104,0;1.7336,4.0052,0;-.0015,7.0181,0;3.4752,7.0014,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0334,5.2539,0;2.9048,8.1071,0;3.0559,10.7842,0;3.5448,10.3662,0;1.633,10.7217,0;2.2386,10.9347,0;1.2555,8.6755,0;1.0887,10.0917,0;4.4575,9.6512,0;4.2761,8.6678,0;4.8585,9.0688,0;-1.0437,9.461,0;-.1747,9.9559,0;-.8566,10.143,0;-.7358,7.9102,0;-1.2307,8.7791,0;-1.4178,8.0972,0;4.0871,6.0657,0;4.5909,6.9295,0;4.7709,6.2457,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;.1331,8.405,0;2.1662,3.7546,0;-.4352,6.7694,0;
Duplicates	ChEBI187205
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187205.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187205.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187205.sdf